Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_n-hexane.com Output=isavuconazole_2113413_PW6B95D3_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-77110.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= 77112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 1-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=n-hexane) ---------------------------------------------------------------------- 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=142,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 9 forward-backward iterations Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78895935 A.U. after 20 cycles NFock= 20 Conv=0.84D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33335 -24.90180 -24.90167 -19.36734 -14.57245 Alpha occ. eigenvalues -- -14.51551 -14.50452 -14.48983 -14.47116 -10.42524 Alpha occ. eigenvalues -- -10.41240 -10.40286 -10.39696 -10.38937 -10.38440 Alpha occ. eigenvalues -- -10.37512 -10.37494 -10.37140 -10.37009 -10.35815 Alpha occ. eigenvalues -- -10.35749 -10.35426 -10.35211 -10.34848 -10.34662 Alpha occ. eigenvalues -- -10.34524 -10.33859 -10.32996 -10.32405 -10.30943 Alpha occ. eigenvalues -- -8.11982 -6.05644 -6.05297 -6.05068 -1.26388 Alpha occ. eigenvalues -- -1.25850 -1.11948 -1.10847 -1.03179 -0.94590 Alpha occ. eigenvalues -- -0.94051 -0.91936 -0.90530 -0.87851 -0.86454 Alpha occ. eigenvalues -- -0.86318 -0.83666 -0.80518 -0.80271 -0.77912 Alpha occ. eigenvalues -- -0.77218 -0.74703 -0.69785 -0.68756 -0.66165 Alpha occ. eigenvalues -- -0.65776 -0.64339 -0.63800 -0.62748 -0.61691 Alpha occ. eigenvalues -- -0.60296 -0.59444 -0.57798 -0.56853 -0.56092 Alpha occ. eigenvalues -- -0.55042 -0.54313 -0.52963 -0.52372 -0.51693 Alpha occ. eigenvalues -- -0.50217 -0.49387 -0.49015 -0.48506 -0.48205 Alpha occ. eigenvalues -- -0.47554 -0.46826 -0.46501 -0.45947 -0.45630 Alpha occ. eigenvalues -- -0.44962 -0.44627 -0.44028 -0.43585 -0.43298 Alpha occ. eigenvalues -- -0.42724 -0.41163 -0.40681 -0.39881 -0.39322 Alpha occ. eigenvalues -- -0.38759 -0.38629 -0.38207 -0.37249 -0.35663 Alpha occ. eigenvalues -- -0.34962 -0.34542 -0.34007 -0.33250 -0.32647 Alpha occ. eigenvalues -- -0.30745 -0.29875 -0.29717 -0.28390 -0.27855 Alpha occ. eigenvalues -- -0.27263 -0.25388 -0.19857 Alpha virt. eigenvalues -- -0.15547 -0.07169 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0.56512 0.57132 0.57620 0.57695 Alpha virt. eigenvalues -- 0.58575 0.59350 0.59821 0.60168 0.60316 Alpha virt. eigenvalues -- 0.61269 0.61545 0.62584 0.62634 0.63136 Alpha virt. eigenvalues -- 0.64058 0.64452 0.65196 0.66374 0.66684 Alpha virt. eigenvalues -- 0.67154 0.67245 0.67398 0.67987 0.68912 Alpha virt. eigenvalues -- 0.70661 0.70866 0.71536 0.71833 0.72780 Alpha virt. eigenvalues -- 0.73017 0.73073 0.73877 0.74905 0.76077 Alpha virt. eigenvalues -- 0.76692 0.77000 0.77424 0.77798 0.78578 Alpha virt. eigenvalues -- 0.78927 0.79159 0.79875 0.80103 0.81112 Alpha virt. eigenvalues -- 0.82028 0.82659 0.83010 0.83628 0.84424 Alpha virt. eigenvalues -- 0.84736 0.85120 0.85730 0.86261 0.86911 Alpha virt. eigenvalues -- 0.87238 0.87917 0.88551 0.88738 0.89035 Alpha virt. eigenvalues -- 0.90038 0.90335 0.90691 0.91507 0.92813 Alpha virt. eigenvalues -- 0.93245 0.93954 0.94546 0.95323 0.96255 Alpha virt. eigenvalues -- 0.97591 0.98932 0.99143 1.00360 1.01357 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000916 -0.000089 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000008 0.017450 4 O 0.000000 0.000000 0.004751 0.007829 -0.000000 0.002855 5 H 0.000000 0.000000 -0.000187 0.000731 -0.000000 -0.000052 6 N 0.000000 -0.043255 -0.031096 0.000073 0.000000 -0.000000 7 N 0.000000 -0.050213 0.003314 -0.000077 -0.000001 -0.000014 8 N 0.000000 0.005822 -0.045763 0.000051 -0.000000 0.000072 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000383 10 N 0.890142 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403562 0.005673 -0.000040 0.000001 -0.000000 12 C 0.000000 0.006147 0.390930 0.001314 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.002173 -0.000795 0.000001 -0.001781 14 C 0.000000 0.000001 -0.000457 -0.009805 0.000012 -0.025258 15 C -0.000000 0.000001 0.000142 -0.047631 0.000547 -0.009766 16 C -0.000000 0.000010 0.000077 0.355077 0.005662 -0.000255 17 C -0.000000 0.000008 0.000000 -0.014443 -0.042566 0.000012 18 C -0.000000 0.000007 0.000000 0.006627 0.363124 -0.000017 19 C 0.000000 0.000001 -0.000000 0.000095 -0.032299 0.000219 20 C 0.000000 -0.000000 -0.000009 0.003710 0.003009 0.000698 21 C 0.000000 -0.000000 0.000042 0.000641 0.000003 0.348941 22 C 0.000000 -0.000000 0.000000 -0.000018 -0.000000 -0.025486 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000051 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000451 25 C 0.001313 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005401 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039801 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.239249 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039975 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.004946 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.699298 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.541132 -0.000128 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000128 0.515031 0.000143 0.000000 -0.000001 34 H -0.000000 0.000000 0.000143 0.567365 -0.000140 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000140 0.567093 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 0.000000 0.498970 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000227 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006244 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006457 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000192 -0.000000 -0.000000 0.000000 -0.000000 0.000090 42 H 0.000000 -0.000022 -0.000099 -0.000002 -0.000000 0.000810 43 H 0.000000 0.000006 0.001192 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.028379 0.000014 -0.000000 -0.000000 0.000110 -0.000020 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011673 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003001 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000224 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000192 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004628 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028570 9 N 0.004395 0.000015 0.000001 -0.000003 0.016665 0.000001 10 N 0.000000 -0.000001 0.000573 0.000533 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000052 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004169 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372121 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028979 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006633 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000015 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000132 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001821 21 C -0.000091 0.000000 0.000000 -0.000000 -0.000047 -0.000398 22 C 0.002438 -0.000004 -0.000000 0.000000 -0.000319 0.000121 23 C 0.357652 0.004721 0.000006 0.000001 0.000632 0.000000 24 C -0.005516 -0.012225 -0.000186 -0.000184 -0.012754 0.000000 25 C -0.006122 -0.037393 0.003002 0.003123 -0.039120 0.000000 26 C 0.002647 0.369082 -0.029846 0.000557 0.004825 0.000000 27 C 0.000100 -0.031907 0.376851 0.004357 0.000479 -0.000000 28 C 0.000001 0.003688 -0.038665 -0.040003 0.003685 0.000000 29 C 0.000002 0.000545 0.004295 0.377956 -0.033978 0.000000 30 C -0.000218 0.004939 0.000592 -0.029502 0.375311 -0.000000 31 C 0.000000 -0.000227 -0.006244 -0.006457 -0.000192 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000099 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000090 0.000810 37 H 0.486919 0.002637 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002637 0.578908 -0.004952 0.000016 -0.000142 0.000000 39 H -0.000002 -0.004952 0.550347 -0.000142 0.000015 0.000000 40 H 0.000000 0.000016 -0.000142 0.548478 -0.004613 0.000000 41 H -0.000010 -0.000142 0.000015 -0.004613 0.540312 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508196 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.018013 43 1 S 0.000885 2 F -0.000000 3 F 0.000160 4 O -0.001851 5 H -0.000320 6 N 0.000085 7 N 0.002851 8 N -0.036205 9 N -0.000018 10 N 0.000000 11 C -0.000256 12 C -0.000500 13 C 0.380783 14 C -0.040191 15 C 0.006388 16 C 0.000052 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000021 21 C -0.001625 22 C 0.000942 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 0.001192 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 -0.018013 43 H 0.541170 Mulliken charges: 1 1 S 0.360941 2 F -0.297130 3 F -0.304684 4 O -0.559121 5 H 0.335479 6 N -0.487250 7 N -0.270693 8 N -0.299364 9 N -0.491494 10 N -0.482522 11 C 0.212393 12 C 0.295372 13 C -0.033922 14 C 0.148769 15 C -0.006222 16 C -0.193789 17 C 0.344818 18 C -0.184828 19 C -0.119257 20 C 0.319783 21 C -0.068757 22 C 0.050323 23 C -0.340648 24 C 0.281074 25 C 0.061469 26 C -0.126783 27 C -0.090103 28 C 0.058424 29 C -0.083530 30 C -0.111623 31 C 0.252547 32 H 0.137067 33 H 0.154251 34 H 0.130346 35 H 0.135652 36 H 0.186917 37 H 0.183547 38 H 0.122285 39 H 0.144357 40 H 0.145884 41 H 0.149051 42 H 0.176514 43 H 0.164459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.360941 2 F -0.297130 3 F -0.304684 4 O -0.223642 6 N -0.487250 7 N -0.270693 8 N -0.299364 9 N -0.491494 10 N -0.482522 11 C 0.349461 12 C 0.449623 13 C 0.307050 14 C 0.148769 15 C -0.006222 16 C -0.063443 17 C 0.344818 18 C -0.049176 19 C -0.119257 20 C 0.319783 21 C 0.118160 22 C 0.050323 23 C -0.157101 24 C 0.281074 25 C 0.061469 26 C -0.004498 27 C 0.054255 28 C 0.058424 29 C 0.062354 30 C 0.037428 31 C 0.252547 Electronic spatial extent (au): = 101760.3493 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1712 Y= -6.4903 Z= 3.1371 Tot= 7.2108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.1617 YY= -269.5647 ZZ= -209.4052 XY= -7.0551 XZ= 29.9049 YZ= -42.9315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.5488 YY= -49.8542 ZZ= 10.3054 XY= -7.0551 XZ= 29.9049 YZ= -42.9315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1129.2458 YYY= -5069.9231 ZZZ= -5258.0549 XYY= -494.4537 XXY= -1379.5534 XXZ= -1166.7519 XZZ= -21.7791 YZZ= -2358.9776 YYZ= -1964.1751 XYZ= 159.3893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7429.9009 YYYY= -74158.8749 ZZZZ= -108272.1060 XXXY= -8273.4391 XXXZ= -5434.7840 YYYX= -9754.2452 YYYZ= -36371.0830 ZZZX= -1678.7463 ZZZY= -50716.4183 XXYY= -12201.2247 XXZZ= -12601.2649 YYZZ= -35023.8861 XXYZ= -9072.1401 YYXZ= -1053.9102 ZZXY= -414.5953 N-N= 2.824317314206D+03 E-N=-9.757539332064D+03 KE= 1.743631200131D+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 -0.000643509 0.000818540 0.001863846 2 9 -0.000713742 -0.001114565 -0.001194015 3 9 0.001312062 0.001052914 0.001131592 4 8 -0.003329062 0.000818192 -0.000197065 5 1 0.003276067 -0.000116644 -0.000082318 6 7 0.000043517 0.000709681 -0.000888790 7 7 0.000151181 -0.001035137 -0.000016220 8 7 -0.000437527 -0.000701335 -0.001051724 9 7 -0.000153784 0.000203908 0.000784491 10 7 -0.000087228 0.000123823 0.000295053 11 6 0.000212686 0.001144442 -0.002021396 12 6 -0.000204274 -0.000477616 0.002828156 13 6 0.000927622 0.000303204 0.001738882 14 6 -0.000513201 -0.002250428 -0.000313179 15 6 0.000684362 0.000420156 0.000806430 16 6 0.000282201 -0.000905877 -0.000692021 17 6 0.000628226 0.001602920 0.001515080 18 6 -0.000824648 -0.001947385 -0.000268314 19 6 0.001109108 0.004558970 0.000748778 20 6 -0.002599080 -0.003403100 -0.002306891 21 6 0.000024617 0.000386316 0.000495114 22 6 0.000218133 -0.001218353 -0.000930381 23 6 0.000643060 -0.001581973 -0.001639543 24 6 0.000040786 0.001681336 -0.000358088 25 6 -0.000184012 0.000247979 0.000406300 26 6 0.000179418 -0.001110802 -0.000140558 27 6 -0.000166181 -0.000553297 0.000864642 28 6 0.000223322 -0.000353708 -0.000726290 29 6 -0.000145507 0.001251135 0.000117403 30 6 0.000029208 0.000332301 -0.000225438 31 6 0.000146758 -0.000161972 -0.000502426 32 1 -0.000007884 -0.000112082 0.000302852 33 1 0.000014460 0.000611774 0.000033324 34 1 -0.000154295 0.000402596 0.000480939 35 1 0.000312299 -0.000149292 0.000028749 36 1 0.000179182 -0.000127910 -0.000109770 37 1 0.000180549 0.000264033 -0.000394830 38 1 -0.000163118 0.000626251 0.000234864 39 1 0.000119073 0.000146804 -0.000546197 40 1 0.000116185 -0.000453945 -0.000263889 41 1 -0.000158482 -0.000073248 0.000529162 42 1 -0.000167877 -0.000371866 0.000077910 43 1 -0.000400668 0.000513262 -0.000414225 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558970 RMS 0.001047112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207189 RMS 0.000549041 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01186 0.01195 0.01213 Eigenvalues --- 0.01411 0.01525 0.01589 0.01623 0.01716 Eigenvalues --- 0.01716 0.01789 0.01839 0.01875 0.01990 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02191 Eigenvalues --- 0.02192 0.02214 0.02226 0.02226 0.02248 Eigenvalues --- 0.02256 0.02259 0.02264 0.02269 0.02287 Eigenvalues --- 0.02314 0.02357 0.02388 0.02486 0.02519 Eigenvalues --- 0.02549 0.02583 0.04489 0.05538 0.05672 Eigenvalues --- 0.06796 0.07776 0.09240 0.12668 0.15935 Eigenvalues --- 0.15960 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16864 0.17851 0.22000 0.22001 0.22043 Eigenvalues --- 0.22969 0.23129 0.23306 0.23471 0.23662 Eigenvalues --- 0.23917 0.24000 0.24689 0.24851 0.24933 Eigenvalues --- 0.24966 0.24971 0.24977 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.26374 0.27991 0.28280 Eigenvalues --- 0.34830 0.35359 0.35441 0.35449 0.35777 Eigenvalues --- 0.35871 0.35885 0.35911 0.35935 0.35953 Eigenvalues --- 0.36025 0.36037 0.36294 0.36299 0.36368 Eigenvalues --- 0.40112 0.41247 0.42172 0.42897 0.42996 Eigenvalues --- 0.43589 0.44579 0.45354 0.46048 0.46089 Eigenvalues --- 0.46683 0.46996 0.47287 0.47578 0.48191 Eigenvalues --- 0.48732 0.50487 0.51873 0.52534 0.53469 Eigenvalues --- 0.53795 0.54226 0.54395 0.56675 0.57435 Eigenvalues --- 0.59215 0.62866 1.28752 RFO step: Lambda=-2.52088547D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01813558 RMS(Int)= 0.00008110 Iteration 2 RMS(Cart)= 0.00015744 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00069 0.00000 -0.00248 -0.00248 3.34865 R2 3.20621 -0.00193 0.00000 -0.00539 -0.00539 3.20082 R3 2.53030 0.00175 0.00000 0.00304 0.00304 2.53334 R4 2.56519 0.00203 0.00000 0.00379 0.00379 2.56898 R5 1.82919 -0.00321 0.00000 -0.00596 -0.00596 1.82323 R6 2.66949 -0.00067 0.00000 -0.00153 -0.00153 2.66796 R7 2.56526 0.00021 0.00000 0.00061 0.00061 2.56587 R8 2.48199 0.00197 0.00000 0.00318 0.00318 2.48516 R9 2.55496 0.00040 0.00000 0.00054 0.00054 2.55550 R10 2.48728 0.00022 0.00000 0.00040 0.00041 2.48769 R11 2.54676 -0.00135 0.00000 -0.00259 -0.00259 2.54417 R12 2.71402 0.00073 0.00000 0.00181 0.00181 2.71583 R13 2.51988 0.00054 0.00000 0.00096 0.00096 2.52084 R14 2.53885 -0.00074 0.00000 -0.00126 -0.00126 2.53759 R15 2.18933 0.00033 0.00000 0.00026 0.00026 2.18958 R16 2.03617 -0.00032 0.00000 -0.00088 -0.00088 2.03530 R17 2.03511 -0.00052 0.00000 -0.00144 -0.00144 2.03367 R18 2.91530 0.00006 0.00000 0.00023 0.00023 2.91553 R19 2.04953 -0.00038 0.00000 -0.00108 -0.00108 2.04844 R20 2.05951 -0.00077 0.00000 -0.00221 -0.00221 2.05730 R21 2.95838 0.00007 0.00000 0.00027 0.00027 2.95865 R22 2.77323 -0.00016 0.00000 -0.00045 -0.00045 2.77278 R23 2.63511 -0.00042 0.00000 -0.00102 -0.00102 2.63410 R24 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62815 R25 2.61480 -0.00012 0.00000 -0.00036 -0.00036 2.61445 R26 2.04042 -0.00042 0.00000 -0.00117 -0.00117 2.03925 R27 2.63914 0.00013 0.00000 0.00029 0.00029 2.63943 R28 2.58329 0.00179 0.00000 0.00358 0.00358 2.58687 R29 2.04964 -0.00029 0.00000 -0.00082 -0.00082 2.04882 R30 2.56539 0.00068 0.00000 0.00136 0.00137 2.56676 R31 2.61736 -0.00066 0.00000 -0.00137 -0.00137 2.61599 R32 2.04221 -0.00014 0.00000 -0.00038 -0.00038 2.04183 R33 2.62455 0.00122 0.00000 0.00257 0.00257 2.62712 R34 2.03624 -0.00047 0.00000 -0.00128 -0.00128 2.03496 R35 2.77456 0.00007 0.00000 0.00019 0.00019 2.77475 R36 2.63973 0.00022 0.00000 0.00047 0.00047 2.64020 R37 2.64073 0.00033 0.00000 0.00071 0.00071 2.64144 R38 2.61166 -0.00030 0.00000 -0.00062 -0.00062 2.61104 R39 2.04432 -0.00066 0.00000 -0.00186 -0.00186 2.04247 R40 2.64080 0.00020 0.00000 0.00044 0.00044 2.64124 R41 2.04262 -0.00053 0.00000 -0.00147 -0.00147 2.04115 R42 2.64089 0.00015 0.00000 0.00033 0.00033 2.64122 R43 2.69893 -0.00022 0.00000 -0.00052 -0.00052 2.69841 R44 2.61167 -0.00043 0.00000 -0.00090 -0.00090 2.61078 R45 2.04283 -0.00050 0.00000 -0.00139 -0.00139 2.04145 R46 2.04183 -0.00048 0.00000 -0.00133 -0.00133 2.04050 A1 1.55115 0.00020 0.00000 0.00051 0.00050 1.55165 A2 1.88803 0.00124 0.00000 0.00772 0.00772 1.89575 A3 1.78673 0.00055 0.00000 0.00326 0.00325 1.78998 A4 1.78190 0.00103 0.00000 0.00375 0.00375 1.78565 A5 1.91384 0.00002 0.00000 -0.00033 -0.00033 1.91350 A6 2.09835 0.00078 0.00000 0.00363 0.00363 2.10197 A7 2.26004 -0.00079 0.00000 -0.00269 -0.00269 2.25735 A8 1.96070 -0.00047 0.00000 -0.00161 -0.00161 1.95909 A9 2.01521 -0.00125 0.00000 -0.00504 -0.00504 2.01017 A10 2.14782 0.00068 0.00000 0.00285 0.00285 2.15067 A11 2.12013 0.00057 0.00000 0.00219 0.00219 2.12232 A12 1.92689 -0.00035 0.00000 -0.00161 -0.00161 1.92528 A13 2.21646 0.00050 0.00000 0.00282 0.00283 2.21929 A14 2.13983 -0.00015 0.00000 -0.00121 -0.00121 2.13862 A15 1.93791 -0.00049 0.00000 -0.00227 -0.00227 1.93564 A16 1.87603 0.00030 0.00000 0.00295 0.00295 1.87898 A17 1.92015 0.00009 0.00000 -0.00071 -0.00071 1.91944 A18 1.92462 0.00010 0.00000 0.00099 0.00099 1.92561 A19 1.88464 0.00008 0.00000 -0.00084 -0.00084 1.88380 A20 1.92083 -0.00009 0.00000 -0.00012 -0.00012 1.92071 A21 1.83067 -0.00006 0.00000 0.00083 0.00083 1.83150 A22 1.93708 0.00004 0.00000 0.00288 0.00288 1.93995 A23 1.95521 0.00057 0.00000 0.00558 0.00558 1.96079 A24 1.91177 0.00028 0.00000 -0.00042 -0.00044 1.91133 A25 1.98109 -0.00061 0.00000 -0.00593 -0.00593 1.97515 A26 1.84961 -0.00021 0.00000 -0.00281 -0.00283 1.84678 A27 2.09182 -0.00003 0.00000 0.00009 0.00009 2.09191 A28 2.10766 0.00021 0.00000 0.00105 0.00105 2.10871 A29 2.07889 -0.00018 0.00000 -0.00101 -0.00101 2.07788 A30 2.08133 -0.00045 0.00000 -0.00255 -0.00256 2.07877 A31 2.13137 -0.00004 0.00000 -0.00011 -0.00012 2.13125 A32 2.06693 0.00050 0.00000 0.00332 0.00331 2.07024 A33 2.07087 -0.00057 0.00000 -0.00194 -0.00195 2.06891 A34 2.09061 0.00002 0.00000 0.00037 0.00036 2.09097 A35 2.11931 0.00056 0.00000 0.00204 0.00203 2.12135 A36 2.04185 0.00087 0.00000 0.00420 0.00420 2.04605 A37 2.07977 -0.00045 0.00000 -0.00195 -0.00196 2.07780 A38 2.15849 -0.00040 0.00000 -0.00165 -0.00166 2.15683 A39 2.15075 -0.00278 0.00000 -0.01067 -0.01066 2.14009 A40 2.06841 -0.00091 0.00000 -0.00365 -0.00365 2.06475 A41 2.12580 -0.00107 0.00000 -0.00430 -0.00431 2.12149 A42 2.08713 0.00198 0.00000 0.00805 0.00806 2.09519 A43 2.22952 0.00040 0.00000 0.00183 0.00183 2.23134 A44 2.04639 -0.00034 0.00000 -0.00176 -0.00176 2.04463 A45 2.00697 -0.00005 0.00000 0.00006 0.00006 2.00702 A46 1.96540 0.00024 0.00000 0.00095 0.00095 1.96635 A47 2.19037 0.00034 0.00000 0.00127 0.00127 2.19164 A48 2.12636 -0.00058 0.00000 -0.00242 -0.00242 2.12393 A49 1.94626 0.00013 0.00000 0.00047 0.00046 1.94672 A50 2.10417 -0.00026 0.00000 -0.00148 -0.00148 2.10269 A51 2.23272 0.00013 0.00000 0.00098 0.00098 2.23370 A52 2.00119 -0.00010 0.00000 -0.00028 -0.00028 2.00091 A53 2.08900 0.00042 0.00000 0.00164 0.00164 2.09065 A54 2.19292 -0.00033 0.00000 -0.00134 -0.00134 2.19158 A55 2.12500 -0.00057 0.00000 -0.00232 -0.00232 2.12268 A56 2.08043 0.00016 0.00000 0.00060 0.00060 2.08103 A57 2.07776 0.00041 0.00000 0.00172 0.00172 2.07948 A58 2.10726 -0.00027 0.00000 -0.00108 -0.00108 2.10617 A59 2.10167 0.00031 0.00000 0.00166 0.00166 2.10332 A60 2.07423 -0.00004 0.00000 -0.00057 -0.00057 2.07366 A61 2.09161 -0.00031 0.00000 -0.00128 -0.00128 2.09033 A62 2.10282 -0.00009 0.00000 -0.00087 -0.00087 2.10195 A63 2.08875 0.00040 0.00000 0.00215 0.00215 2.09090 A64 2.09113 0.00070 0.00000 0.00291 0.00291 2.09404 A65 2.09399 -0.00029 0.00000 -0.00122 -0.00122 2.09277 A66 2.09807 -0.00041 0.00000 -0.00169 -0.00169 2.09637 A67 2.09322 -0.00048 0.00000 -0.00209 -0.00209 2.09113 A68 2.08793 0.00045 0.00000 0.00236 0.00236 2.09029 A69 2.10203 0.00003 0.00000 -0.00026 -0.00026 2.10177 A70 2.10538 -0.00006 0.00000 -0.00017 -0.00017 2.10521 A71 2.07258 0.00032 0.00000 0.00191 0.00191 2.07449 A72 2.10522 -0.00027 0.00000 -0.00174 -0.00174 2.10348 A73 3.13983 0.00002 0.00000 0.00090 0.00090 3.14073 A74 3.14128 0.00000 0.00000 0.00016 0.00016 3.14144 D1 -0.00169 -0.00006 0.00000 -0.00430 -0.00430 -0.00599 D2 3.09103 -0.00016 0.00000 -0.00884 -0.00885 3.08218 D3 -0.00538 0.00009 0.00000 0.00555 0.00555 0.00017 D4 3.12667 0.00004 0.00000 0.00227 0.00227 3.12894 D5 -2.87864 -0.00020 0.00000 0.00169 0.00170 -2.87694 D6 -0.81561 0.00011 0.00000 0.00313 0.00313 -0.81248 D7 1.24805 0.00025 0.00000 0.00515 0.00515 1.25320 D8 0.00458 -0.00004 0.00000 -0.00118 -0.00118 0.00340 D9 3.13899 -0.00002 0.00000 -0.00084 -0.00084 3.13815 D10 -0.01487 0.00003 0.00000 0.00126 0.00126 -0.01361 D11 3.12811 0.00005 0.00000 0.00151 0.00151 3.12962 D12 -0.01620 -0.00002 0.00000 0.00022 0.00022 -0.01598 D13 -3.01382 0.00001 0.00000 -0.00348 -0.00349 -3.01731 D14 0.00723 0.00003 0.00000 0.00059 0.00059 0.00782 D15 -3.12730 0.00001 0.00000 0.00025 0.00025 -3.12705 D16 0.02063 -0.00002 0.00000 -0.00105 -0.00105 0.01959 D17 -3.12227 -0.00004 0.00000 -0.00128 -0.00128 -3.12355 D18 3.00089 0.00012 0.00000 0.00380 0.00380 3.00468 D19 -0.14202 0.00010 0.00000 0.00357 0.00356 -0.13845 D20 1.72211 0.00018 0.00000 0.01022 0.01022 1.73233 D21 -0.38432 0.00015 0.00000 0.00849 0.00849 -0.37583 D22 -2.47577 0.00002 0.00000 0.00727 0.00727 -2.46850 D23 -1.24349 0.00010 0.00000 0.00531 0.00531 -1.23818 D24 2.93327 0.00007 0.00000 0.00358 0.00358 2.93685 D25 0.84182 -0.00006 0.00000 0.00237 0.00237 0.84418 D26 0.00855 0.00002 0.00000 0.00177 0.00177 0.01032 D27 -3.08621 0.00009 0.00000 0.00602 0.00601 -3.08020 D28 -0.01304 0.00006 0.00000 0.00262 0.00261 -0.01042 D29 3.14026 0.00003 0.00000 0.00057 0.00056 3.14083 D30 1.21162 -0.00017 0.00000 -0.01474 -0.01474 1.19688 D31 -0.86847 -0.00033 0.00000 -0.01837 -0.01837 -0.88684 D32 -2.93173 0.00014 0.00000 -0.01077 -0.01077 -2.94250 D33 -2.99408 -0.00004 0.00000 -0.01188 -0.01188 -3.00596 D34 1.20900 -0.00020 0.00000 -0.01550 -0.01550 1.19350 D35 -0.85426 0.00027 0.00000 -0.00790 -0.00790 -0.86216 D36 -0.89479 -0.00004 0.00000 -0.01196 -0.01196 -0.90675 D37 -2.97489 -0.00019 0.00000 -0.01559 -0.01559 -2.99047 D38 1.24504 0.00027 0.00000 -0.00799 -0.00799 1.23705 D39 -0.08278 0.00023 0.00000 0.02520 0.02520 -0.05758 D40 -3.11812 0.00021 0.00000 0.02377 0.02377 -3.09435 D41 1.93044 0.00034 0.00000 0.02761 0.02761 1.95805 D42 -1.10490 0.00032 0.00000 0.02618 0.02618 -1.07872 D43 -2.20935 -0.00036 0.00000 0.01853 0.01854 -2.19082 D44 1.03849 -0.00038 0.00000 0.01710 0.01710 1.05560 D45 0.09497 -0.00005 0.00000 0.00293 0.00292 0.09789 D46 -3.01847 -0.00015 0.00000 -0.00318 -0.00318 -3.02165 D47 -1.97447 0.00005 0.00000 0.00200 0.00201 -1.97246 D48 1.19528 -0.00006 0.00000 -0.00410 -0.00409 1.19118 D49 2.20988 0.00020 0.00000 0.00787 0.00786 2.21774 D50 -0.90355 0.00010 0.00000 0.00177 0.00176 -0.90180 D51 -3.06816 -0.00005 0.00000 -0.00333 -0.00333 -3.07149 D52 -0.01846 0.00015 0.00000 0.00528 0.00528 -0.01318 D53 -0.03107 -0.00001 0.00000 -0.00180 -0.00180 -0.03287 D54 3.01863 0.00019 0.00000 0.00681 0.00681 3.02544 D55 0.05242 0.00001 0.00000 0.00016 0.00016 0.05258 D56 3.12990 0.00006 0.00000 0.00172 0.00171 3.13161 D57 -2.98369 -0.00002 0.00000 -0.00133 -0.00133 -2.98502 D58 0.09378 0.00004 0.00000 0.00023 0.00023 0.09401 D59 -3.14016 -0.00011 0.00000 -0.00509 -0.00508 3.13795 D60 -0.07305 0.00007 0.00000 0.00217 0.00218 -0.07087 D61 0.08993 -0.00028 0.00000 -0.01321 -0.01321 0.07672 D62 -3.12615 -0.00009 0.00000 -0.00595 -0.00596 -3.13211 D63 -3.10566 0.00019 0.00000 0.00722 0.00723 -3.09843 D64 0.11697 -0.00001 0.00000 -0.00064 -0.00064 0.11633 D65 0.11125 0.00002 0.00000 -0.00003 -0.00002 0.11122 D66 -2.94930 -0.00018 0.00000 -0.00789 -0.00789 -2.95719 D67 -0.04711 -0.00005 0.00000 -0.00187 -0.00187 -0.04898 D68 3.00944 0.00017 0.00000 0.00639 0.00639 3.01583 D69 3.02069 0.00011 0.00000 0.00352 0.00352 3.02421 D70 -0.05461 0.00005 0.00000 0.00187 0.00186 -0.05274 D71 0.09162 0.00003 0.00000 0.00091 0.00091 0.09253 D72 -3.10308 -0.00006 0.00000 -0.00393 -0.00393 -3.10701 D73 -3.07759 0.00012 0.00000 0.00687 0.00687 -3.07072 D74 0.01090 0.00004 0.00000 0.00203 0.00203 0.01293 D75 0.01166 -0.00010 0.00000 -0.00593 -0.00593 0.00573 D76 3.14074 -0.00006 0.00000 -0.00372 -0.00372 3.13702 D77 -3.11951 -0.00004 0.00000 -0.00234 -0.00234 -3.12185 D78 0.00956 -0.00001 0.00000 -0.00013 -0.00013 0.00944 D79 -3.05110 0.00001 0.00000 0.00039 0.00039 -3.05071 D80 0.08952 0.00001 0.00000 0.00049 0.00049 0.09001 D81 0.10359 -0.00003 0.00000 -0.00191 -0.00191 0.10167 D82 -3.03898 -0.00002 0.00000 -0.00182 -0.00182 -3.04079 D83 -3.13835 -0.00001 0.00000 -0.00028 -0.00028 -3.13863 D84 0.01218 -0.00002 0.00000 -0.00085 -0.00085 0.01133 D85 0.00421 -0.00001 0.00000 -0.00038 -0.00038 0.00383 D86 -3.12845 -0.00002 0.00000 -0.00095 -0.00095 -3.12940 D87 3.13844 0.00001 0.00000 0.00054 0.00054 3.13899 D88 -0.00255 0.00001 0.00000 0.00064 0.00064 -0.00191 D89 -0.00409 0.00001 0.00000 0.00064 0.00064 -0.00345 D90 3.13810 0.00002 0.00000 0.00073 0.00073 3.13884 D91 -0.00136 -0.00000 0.00000 -0.00013 -0.00013 -0.00149 D92 -3.13987 -0.00001 0.00000 -0.00021 -0.00021 -3.14008 D93 3.13144 0.00001 0.00000 0.00044 0.00044 3.13188 D94 -0.00707 0.00001 0.00000 0.00036 0.00036 -0.00671 D95 -0.00166 0.00001 0.00000 0.00039 0.00039 -0.00127 D96 3.14158 0.00000 0.00000 0.00015 0.00015 -3.14145 D97 3.13687 0.00001 0.00000 0.00046 0.00046 3.13733 D98 -0.00307 0.00000 0.00000 0.00022 0.00022 -0.00284 D99 0.00178 -0.00000 0.00000 -0.00013 -0.00013 0.00164 D100 -3.14048 -0.00001 0.00000 -0.00030 -0.00030 -3.14078 D101 -3.14147 0.00000 0.00000 0.00011 0.00011 -3.14137 D102 -0.00055 -0.00000 0.00000 -0.00006 -0.00006 -0.00060 D103 0.00113 -0.00001 0.00000 -0.00038 -0.00038 0.00074 D104 -3.14108 -0.00001 0.00000 -0.00048 -0.00048 -3.14156 D105 -3.13979 -0.00001 0.00000 -0.00022 -0.00022 -3.14001 D106 0.00119 -0.00001 0.00000 -0.00032 -0.00032 0.00087 Item Value Threshold Converged? Maximum Force 0.003207 0.000002 NO RMS Force 0.000549 0.000001 NO Maximum Displacement 0.076441 0.000006 NO RMS Displacement 0.018175 0.000004 NO Predicted change in Energy=-1.268817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232561 5.326750 7.764161 2 9 0 -0.201422 7.363813 1.464100 3 9 0 3.084414 10.108362 4.810302 4 8 0 2.791554 5.898621 5.085055 5 1 0 1.843108 5.723272 5.061253 6 7 0 4.814579 6.236589 1.496620 7 7 0 4.785624 8.238550 2.539979 8 7 0 4.713775 7.230826 3.438911 9 7 0 1.915570 7.698857 8.771061 10 7 0 -0.167090 9.197749 15.907804 11 6 0 4.849777 7.590205 1.396075 12 6 0 4.718054 6.048683 2.794634 13 6 0 4.474741 7.510267 4.828222 14 6 0 2.989785 7.292815 5.185914 15 6 0 2.087694 8.066869 4.166930 16 6 0 1.287700 7.359164 3.271313 17 6 0 0.560915 8.056032 2.322500 18 6 0 0.544937 9.452392 2.294838 19 6 0 1.382040 10.105621 3.158827 20 6 0 2.163700 9.451140 4.056358 21 6 0 2.633056 7.812578 6.510880 22 6 0 2.252771 7.093660 7.631102 23 6 0 1.770711 5.486680 9.385911 24 6 0 1.652837 6.822168 9.753708 25 6 0 1.265015 7.310975 11.082865 26 6 0 1.087383 6.439829 12.160613 27 6 0 0.718798 6.920736 13.402375 28 6 0 0.522797 8.292497 13.585056 29 6 0 0.701293 9.172274 12.513783 30 6 0 1.069493 8.681492 11.275931 31 6 0 0.142015 8.792763 14.867143 32 1 0 4.930716 8.110256 0.456397 33 1 0 4.651351 5.107364 3.311946 34 1 0 1.273572 6.280489 3.243509 35 1 0 -0.166639 9.958094 1.651886 36 1 0 2.645717 8.885314 6.639462 37 1 0 1.595072 4.614313 9.992324 38 1 0 1.243703 5.377314 12.038912 39 1 0 0.583903 6.243876 14.233246 40 1 0 0.549612 10.231947 12.659059 41 1 0 1.210531 9.350854 10.440465 42 1 0 4.758964 8.540406 5.010056 43 1 0 5.070313 6.843551 5.449515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.054409 0.000000 3 F 5.684606 5.433815 0.000000 4 O 2.795911 4.920976 4.228851 0.000000 5 H 2.759460 4.450954 4.564299 0.964812 0.000000 6 N 6.839349 5.141202 5.381875 4.133245 4.669019 7 N 6.502983 5.176226 3.397746 3.991115 4.619723 8 N 5.337576 5.298748 3.579908 2.859981 3.625664 9 N 2.596386 7.614827 4.781163 4.194620 4.203672 10 N 9.330696 14.559708 11.599830 11.694859 11.565490 11 C 7.247453 5.056728 4.595059 4.550419 5.095000 12 C 5.603130 5.263187 4.817955 2.996656 3.675427 13 C 4.291254 5.762402 2.946765 2.344459 3.189537 14 C 3.329589 4.903136 2.842066 1.411824 1.947787 15 C 4.524303 3.611043 2.361159 2.457575 2.520334 16 C 5.020872 2.341693 3.626949 2.772079 2.487670 17 C 6.313086 1.340588 4.095029 4.154742 3.819234 18 C 7.055671 2.368405 3.634116 5.045977 4.821269 19 C 6.691046 3.591235 2.371804 4.836935 4.799665 20 C 5.546453 4.082958 1.359443 3.751375 3.874221 21 C 2.812552 5.805657 2.892458 2.391931 2.662824 22 C 1.772028 6.642888 4.211528 2.863697 2.941072 23 C 1.693799 8.376636 6.634904 4.439502 4.331730 24 C 2.555514 8.511713 6.106205 4.893459 4.823164 25 C 3.985862 9.730051 7.104973 6.348134 6.254183 26 C 4.677517 10.813426 8.454191 7.297989 7.175339 27 C 6.051589 11.981884 9.464714 8.632431 8.501313 28 C 6.752908 12.178035 9.319633 9.117452 8.999964 29 C 6.300138 11.233028 8.117828 8.382839 8.290932 30 C 4.993951 9.981159 6.920998 7.002629 6.926165 31 C 8.175327 13.483376 10.560708 10.539704 10.414940 32 H 8.272325 5.283132 5.133980 5.558041 6.036200 33 H 5.071577 5.661758 5.450719 2.688651 3.365360 34 H 4.718641 2.552547 4.515152 2.416895 1.984705 35 H 8.035261 2.601301 4.535143 6.084150 5.796256 36 H 3.754867 6.099635 2.243686 3.370132 3.624008 37 H 2.424596 9.138805 7.697796 5.211747 5.060314 38 H 4.387926 10.856391 8.833110 7.143090 7.011897 39 H 6.738565 12.842200 10.487072 9.417130 9.272653 40 H 7.131150 11.580905 8.248847 9.009415 8.929050 41 H 4.939693 9.301456 5.981972 6.564904 6.518852 42 H 4.929035 6.209961 2.302717 3.294747 4.054760 43 H 3.963724 6.629133 3.874452 2.493686 3.438113 6 7 8 9 10 6 N 0.000000 7 N 2.257717 0.000000 8 N 2.184299 1.352312 0.000000 9 N 7.966176 6.881486 6.039936 0.000000 10 N 15.532795 14.288043 13.533844 7.584013 0.000000 11 C 1.357801 1.316429 2.078660 7.937997 15.438376 12 C 1.315092 2.205659 1.346318 6.804018 14.343517 13 C 3.582920 2.421384 1.437154 4.704349 12.130595 14 C 4.249279 3.334729 2.455199 3.764583 11.338147 15 C 4.232774 3.155197 2.850487 4.622022 12.008792 16 C 4.104703 3.680169 3.432571 5.545885 12.852149 17 C 4.699587 4.234239 4.378765 6.598985 13.652618 18 C 5.404479 4.417798 4.860398 6.847991 13.633953 19 C 5.432740 3.931070 4.409462 6.129791 12.874799 20 C 4.890068 3.262556 3.437139 5.035919 12.081124 21 C 5.690834 4.536855 3.755639 2.374054 9.902611 22 C 6.702932 5.800487 4.863108 1.333970 8.876189 23 C 8.489311 7.970525 6.860793 2.300598 7.749981 24 C 8.861095 7.991143 7.029438 1.342836 6.843130 25 C 10.278609 9.286333 8.386323 2.432718 5.375023 26 C 11.298409 10.462743 9.478633 3.709463 4.818845 27 C 12.609143 11.673361 10.739023 4.846319 3.499537 28 C 12.991398 11.839270 11.028858 5.046462 2.586616 29 C 12.120859 10.818057 10.110516 4.201594 3.503444 30 C 10.753517 9.503824 8.763795 2.820601 4.821816 31 C 14.392281 13.184431 12.407463 6.442387 1.158678 32 H 2.146201 2.092565 3.117026 8.854038 16.306939 33 H 2.144108 3.227737 2.128170 6.633420 14.092702 34 H 3.948706 4.082091 3.574397 5.742626 13.075560 35 H 6.219827 5.316997 5.869403 7.753864 14.276181 36 H 6.178069 4.669397 4.154242 2.546470 9.690803 37 H 9.228975 8.879874 7.714899 3.332959 7.688043 38 H 11.163755 10.533831 9.457110 4.064458 5.617329 39 H 13.420891 12.584343 11.599465 5.807390 3.477571 40 H 12.599717 11.149583 10.552635 4.837242 3.483902 41 H 10.133122 8.742779 8.111042 2.452159 5.640309 42 H 4.201773 2.488595 2.045859 4.789389 11.977438 43 H 4.007391 3.239208 2.078372 4.660109 11.930987 11 12 13 14 15 11 C 0.000000 12 C 2.085572 0.000000 13 C 3.453502 2.516130 0.000000 14 C 4.232126 3.202030 1.542830 0.000000 15 C 3.941313 3.588184 2.538722 1.565649 0.000000 16 C 4.032157 3.702960 3.550215 2.562653 1.393903 17 C 4.412437 4.640492 4.679160 3.831585 2.394388 18 C 4.775685 5.408322 5.062929 4.358827 2.793654 19 C 4.632474 5.265014 4.368929 3.821754 2.381329 20 C 4.213693 4.437724 3.115073 2.572291 1.390759 21 C 5.578937 4.611836 2.512874 1.467292 2.419956 22 C 6.772485 5.528202 3.600951 2.561600 3.602065 23 C 8.817196 7.242072 5.672672 4.731621 5.830576 24 C 8.981110 7.643464 5.718132 4.782644 5.740250 25 C 10.332589 9.067063 7.032967 6.144038 7.005594 26 C 11.460989 10.052678 8.147637 7.279640 8.218690 27 C 12.714733 11.370079 9.379273 8.532647 9.406432 28 C 12.953271 11.792713 9.639081 8.810845 9.549917 29 C 11.971478 10.970553 8.721755 7.903621 8.533111 30 C 10.634520 9.600837 7.385149 6.534849 7.207801 31 C 14.320574 13.199075 11.008962 10.202247 10.899870 32 H 1.077032 3.124526 4.436300 5.177234 4.674688 33 H 3.142361 1.076170 2.846792 3.323966 4.007743 34 H 4.232920 3.481333 3.777718 2.782647 2.169482 35 H 5.553087 6.360000 6.133790 5.436550 3.870943 36 H 5.833378 5.208048 2.918334 2.183401 2.663580 37 H 9.661498 7.976037 6.583843 5.676370 6.789554 38 H 11.452975 9.898410 8.184323 7.326768 8.361467 39 H 13.594236 12.164339 10.256551 9.420338 10.339992 40 H 12.342003 11.497064 9.172578 8.392904 8.897725 41 H 9.906815 9.036912 6.748340 5.917058 6.463380 42 H 3.737913 3.334434 1.083989 2.171958 2.840912 43 H 4.127530 2.793617 1.088678 2.144743 3.469517 16 17 18 19 20 16 C 0.000000 17 C 1.383506 0.000000 18 C 2.426274 1.396726 0.000000 19 C 2.750378 2.361039 1.368914 0.000000 20 C 2.400008 2.742537 2.392352 1.358271 0.000000 21 C 3.536999 4.679270 4.982393 4.249630 2.988287 22 C 4.473210 5.654183 6.079147 5.461806 4.283041 23 C 6.413096 7.612946 8.216611 7.762877 6.653985 24 C 6.514839 7.611672 7.986254 7.372032 6.295416 25 C 7.811734 8.820139 9.073786 8.403221 7.399982 26 C 8.938958 9.983874 10.329729 9.724043 8.712371 27 C 10.156490 11.139006 11.393721 10.747728 9.789725 28 C 10.384098 11.265102 11.349663 10.617531 9.738126 29 C 9.436868 10.253191 10.223978 9.426015 8.587457 30 C 8.116038 8.989648 9.029367 8.247012 7.342470 31 C 11.740148 12.573238 12.596043 11.846769 11.017882 32 H 4.664703 4.751888 4.941281 4.886482 4.734350 33 H 4.048012 5.138610 6.064356 5.974480 5.060727 34 H 1.079125 2.123368 3.389964 3.827606 3.392061 35 H 3.389998 2.144038 1.084188 2.165882 3.386587 36 H 3.939260 4.865210 4.859075 3.898827 2.687922 37 H 7.266407 8.470012 9.152108 8.769067 7.678146 38 H 8.988907 10.101999 10.584966 10.061408 9.009085 39 H 11.040977 12.047834 12.362107 11.755546 10.786628 40 H 9.845173 10.563104 10.393498 9.537468 8.787570 41 H 7.441070 8.246206 8.173406 7.322659 6.455649 42 H 4.058107 5.008113 5.095307 4.156990 2.911078 43 H 4.395291 5.619876 6.102218 5.430627 4.145939 21 22 23 24 25 21 C 0.000000 22 C 1.384325 0.000000 23 C 3.797267 2.427781 0.000000 24 C 3.529543 2.222405 1.390214 0.000000 25 C 4.798561 3.596882 2.542329 1.468332 0.000000 26 C 6.016064 4.722510 3.012375 2.501823 1.397136 27 C 7.207806 5.974159 4.392610 3.767614 2.414698 28 C 7.397802 6.315029 5.202184 4.256535 2.788410 29 C 6.450993 5.528860 4.950842 3.747859 2.414485 30 C 5.089739 4.148028 3.777658 2.472759 1.397791 31 C 8.774575 7.726742 6.605054 5.684457 4.216347 32 H 6.482640 7.725364 9.828784 9.942014 11.269341 33 H 4.650255 5.324815 6.733128 7.309441 8.758445 34 H 3.856320 4.568483 6.213403 6.543695 7.906799 35 H 6.004279 7.057588 9.141226 8.876038 9.899508 36 H 1.080490 2.085134 4.456381 3.865347 4.912099 37 H 4.840120 3.486416 1.076852 2.221463 2.927492 38 H 6.198382 4.836616 2.707049 2.734438 2.157203 39 H 8.142161 6.862621 5.047625 4.641477 3.395219 40 H 6.927783 6.166843 5.892549 4.613541 3.395329 41 H 4.453258 3.751495 4.044469 2.657353 2.139335 42 H 2.702164 3.904351 6.115799 5.924744 7.113240 43 H 2.829440 3.572173 5.312597 5.495969 6.814207 26 27 28 29 30 26 C 0.000000 27 C 1.381702 0.000000 28 C 2.404199 1.397683 0.000000 29 C 2.782094 2.420604 1.397675 0.000000 30 C 2.409987 2.782987 2.404632 1.381563 0.000000 31 C 3.708817 2.445957 1.427938 2.448495 3.710715 32 H 12.431823 13.665781 13.850078 12.821718 11.502072 33 H 9.632042 10.980439 11.520713 10.807416 9.435525 34 H 8.920471 10.194128 10.562170 9.727686 8.386075 35 H 11.152763 12.168958 12.068558 10.924817 9.786725 36 H 6.236338 7.301341 7.286940 6.194415 4.901313 37 H 2.879538 4.209026 5.252289 5.285036 4.297188 38 H 1.080826 2.125255 3.377656 3.862827 3.395597 39 H 2.141891 1.080131 2.149589 3.397918 3.863093 40 H 3.862357 3.397831 2.149338 1.080286 2.141782 41 H 3.383511 3.862666 3.388444 2.142396 1.079787 42 H 8.308032 9.453956 9.567507 8.553938 7.272777 43 H 7.814446 9.065850 9.432199 8.626422 7.302856 31 32 33 34 35 31 C 0.000000 32 H 15.200891 0.000000 33 H 12.939816 4.153260 0.000000 34 H 11.945744 4.948812 3.576352 0.000000 35 H 13.270128 5.552182 7.035511 4.258198 0.000000 36 H 8.600687 6.637185 5.419210 4.494484 5.825472 37 H 6.582908 10.690278 7.362838 6.958879 10.060941 38 H 4.569234 12.458639 9.372559 8.841704 11.439533 39 H 2.663440 14.566391 11.709423 11.011417 13.139611 40 H 2.667025 13.137755 11.421651 10.236733 11.033851 41 H 4.587883 10.726624 8.981215 7.824786 8.916528 42 H 10.887702 4.577154 3.831571 4.513963 6.127701 43 H 10.806446 5.153179 2.785512 4.427046 7.179696 36 37 38 39 40 36 H 0.000000 37 H 5.530551 0.000000 38 H 6.589823 2.212274 0.000000 39 H 8.300231 4.654392 2.449769 0.000000 40 H 6.514800 6.305733 4.943056 4.287651 0.000000 41 H 4.089512 4.773209 4.283125 4.942789 2.476953 42 H 2.690676 7.088541 8.471542 10.381349 8.893098 43 H 3.385770 6.138723 7.759700 9.881367 9.159448 41 42 43 41 H 0.000000 42 H 6.537395 0.000000 43 H 6.789261 1.780275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3368696 0.0584166 0.0556707 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.4713310262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.4360632541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.026181 0.011965 -0.006996 Rot= 1.000000 -0.000207 -0.000039 0.000888 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3436 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3195 991. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78906543 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082745 0.000637860 0.000480524 2 9 -0.000490830 -0.000365613 -0.000396521 3 9 0.000424076 0.000831585 0.001045111 4 8 -0.000334904 0.001101892 0.000726280 5 1 0.000396614 -0.000058625 0.000146314 6 7 0.000180859 -0.000448749 -0.000540297 7 7 0.000083017 0.000638646 0.000728358 8 7 -0.000280151 0.000494818 -0.001274402 9 7 -0.000258046 -0.000240721 0.000807489 10 7 -0.000007318 -0.000014251 0.000020405 11 6 -0.000143299 -0.000780619 0.001020488 12 6 0.000048560 0.000236905 -0.000065009 13 6 0.000529871 -0.000145304 0.000576247 14 6 -0.000232547 -0.001098611 -0.000892859 15 6 0.000736769 0.000018378 0.000726798 16 6 -0.000132259 -0.000082826 -0.000247182 17 6 0.000523322 0.000998916 0.000381595 18 6 -0.000198456 -0.001727068 -0.000135148 19 6 0.000534384 0.002424056 0.000330972 20 6 -0.001663699 -0.002024763 -0.001156373 21 6 -0.000069215 0.000058094 0.000063712 22 6 0.000076454 -0.000565173 -0.000802680 23 6 -0.000060255 -0.000616370 -0.000895433 24 6 0.000219212 0.001091581 0.000007642 25 6 -0.000045546 0.000059056 0.000133005 26 6 0.000067862 -0.000095394 -0.000236713 27 6 -0.000078408 0.000177466 0.000255227 28 6 0.000072085 -0.000219244 -0.000215225 29 6 -0.000083623 0.000144626 0.000222553 30 6 0.000102228 -0.000296847 -0.000217399 31 6 -0.000020642 0.000094120 0.000087079 32 1 -0.000030430 -0.000022973 0.000093478 33 1 0.000020780 0.000030861 -0.000171807 34 1 -0.000203014 0.000107755 -0.000114540 35 1 -0.000029161 -0.000024050 -0.000031469 36 1 0.000146935 0.000180384 -0.000185964 37 1 0.000002905 -0.000033165 -0.000011206 38 1 -0.000016981 0.000024039 0.000015749 39 1 -0.000002209 0.000022170 -0.000003140 40 1 0.000005121 -0.000034496 -0.000000226 41 1 -0.000004459 0.000035029 -0.000011653 42 1 0.000023996 -0.000448100 -0.000180882 43 1 0.000107654 -0.000065277 -0.000082899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424056 RMS 0.000544823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341211 RMS 0.000301310 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-04 DEPred=-1.27D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 5.0454D-01 2.4923D-01 Trust test= 8.36D-01 RLast= 8.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00227 0.00381 0.01184 0.01189 0.01221 Eigenvalues --- 0.01386 0.01529 0.01612 0.01676 0.01716 Eigenvalues --- 0.01717 0.01744 0.01839 0.01874 0.01987 Eigenvalues --- 0.02080 0.02107 0.02122 0.02127 0.02184 Eigenvalues --- 0.02192 0.02206 0.02226 0.02226 0.02235 Eigenvalues --- 0.02256 0.02259 0.02267 0.02278 0.02283 Eigenvalues --- 0.02306 0.02355 0.02466 0.02508 0.02531 Eigenvalues --- 0.02549 0.02588 0.04567 0.05510 0.05551 Eigenvalues --- 0.06606 0.07957 0.09253 0.12656 0.13667 Eigenvalues --- 0.15965 0.15968 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16110 Eigenvalues --- 0.16651 0.17485 0.19300 0.22005 0.22031 Eigenvalues --- 0.22105 0.22974 0.23448 0.23558 0.23657 Eigenvalues --- 0.23732 0.24090 0.24429 0.24849 0.24882 Eigenvalues --- 0.24947 0.24969 0.24990 0.24996 0.24999 Eigenvalues --- 0.25000 0.26370 0.27373 0.28024 0.28696 Eigenvalues --- 0.34339 0.34917 0.35439 0.35505 0.35780 Eigenvalues --- 0.35862 0.35881 0.35922 0.35950 0.35954 Eigenvalues --- 0.36014 0.36135 0.36288 0.36334 0.36356 Eigenvalues --- 0.40004 0.41265 0.42158 0.42829 0.42918 Eigenvalues --- 0.43453 0.44387 0.45082 0.46078 0.46142 Eigenvalues --- 0.46725 0.46882 0.47285 0.47540 0.48000 Eigenvalues --- 0.48874 0.49296 0.51816 0.52239 0.52548 Eigenvalues --- 0.54076 0.54340 0.54470 0.56544 0.57189 Eigenvalues --- 0.60091 0.63427 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.50774038D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.84801 1.84801 Iteration 1 RMS(Cart)= 0.06539712 RMS(Int)= 0.00211239 Iteration 2 RMS(Cart)= 0.00341783 RMS(Int)= 0.00001315 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00001235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34865 -0.00059 0.00458 -0.01090 -0.00632 3.34233 R2 3.20082 -0.00056 0.00996 -0.02118 -0.01122 3.18959 R3 2.53334 0.00072 -0.00562 0.01228 0.00665 2.54000 R4 2.56898 0.00127 -0.00700 0.01598 0.00897 2.57795 R5 1.82323 -0.00038 0.01101 -0.02253 -0.01152 1.81171 R6 2.66796 -0.00110 0.00283 -0.00779 -0.00497 2.66299 R7 2.56587 -0.00009 -0.00113 0.00211 0.00098 2.56686 R8 2.48516 -0.00031 -0.00587 0.01129 0.00542 2.49058 R9 2.55550 -0.00080 -0.00100 0.00069 -0.00030 2.55520 R10 2.48769 0.00009 -0.00075 0.00161 0.00086 2.48855 R11 2.54417 0.00018 0.00479 -0.00926 -0.00447 2.53971 R12 2.71583 0.00015 -0.00335 0.00698 0.00363 2.71946 R13 2.52084 0.00056 -0.00177 0.00437 0.00260 2.52344 R14 2.53759 -0.00049 0.00233 -0.00536 -0.00303 2.53456 R15 2.18958 0.00002 -0.00048 0.00096 0.00048 2.19007 R16 2.03530 -0.00010 0.00162 -0.00345 -0.00183 2.03347 R17 2.03367 -0.00011 0.00266 -0.00556 -0.00289 2.03077 R18 2.91553 0.00043 -0.00042 0.00215 0.00174 2.91726 R19 2.04844 -0.00045 0.00200 -0.00507 -0.00307 2.04537 R20 2.05730 0.00005 0.00408 -0.00800 -0.00391 2.05339 R21 2.95865 0.00010 -0.00050 0.00130 0.00080 2.95945 R22 2.77278 -0.00032 0.00083 -0.00242 -0.00159 2.77119 R23 2.63410 0.00026 0.00188 -0.00332 -0.00144 2.63266 R24 2.62815 0.00003 0.00001 0.00005 0.00007 2.62822 R25 2.61445 -0.00013 0.00066 -0.00159 -0.00095 2.61350 R26 2.03925 -0.00010 0.00216 -0.00453 -0.00238 2.03688 R27 2.63943 -0.00061 -0.00054 -0.00007 -0.00062 2.63880 R28 2.58687 0.00093 -0.00662 0.01477 0.00815 2.59502 R29 2.04882 0.00003 0.00152 -0.00297 -0.00144 2.04737 R30 2.56676 0.00047 -0.00253 0.00582 0.00331 2.57007 R31 2.61599 -0.00040 0.00252 -0.00574 -0.00321 2.61278 R32 2.04183 0.00016 0.00071 -0.00103 -0.00032 2.04151 R33 2.62712 0.00065 -0.00475 0.01062 0.00587 2.63300 R34 2.03496 0.00002 0.00237 -0.00467 -0.00230 2.03266 R35 2.77475 0.00002 -0.00035 0.00073 0.00038 2.77513 R36 2.64020 -0.00001 -0.00088 0.00173 0.00085 2.64106 R37 2.64144 -0.00017 -0.00131 0.00228 0.00097 2.64241 R38 2.61104 0.00024 0.00114 -0.00185 -0.00071 2.61033 R39 2.04247 -0.00003 0.00343 -0.00689 -0.00346 2.03900 R40 2.64124 -0.00013 -0.00081 0.00137 0.00056 2.64180 R41 2.04115 -0.00002 0.00271 -0.00544 -0.00272 2.03843 R42 2.64122 -0.00005 -0.00061 0.00111 0.00051 2.64173 R43 2.69841 0.00013 0.00097 -0.00165 -0.00068 2.69773 R44 2.61078 0.00019 0.00166 -0.00298 -0.00132 2.60946 R45 2.04145 -0.00003 0.00256 -0.00517 -0.00261 2.03883 R46 2.04050 0.00003 0.00245 -0.00480 -0.00235 2.03815 A1 1.55165 0.00013 -0.00093 0.00217 0.00124 1.55289 A2 1.89575 0.00022 -0.01426 0.02952 0.01525 1.91100 A3 1.78998 -0.00073 -0.00601 0.00943 0.00342 1.79340 A4 1.78565 -0.00074 -0.00693 0.01096 0.00404 1.78969 A5 1.91350 0.00044 0.00061 0.00030 0.00091 1.91441 A6 2.10197 -0.00058 -0.00671 0.01158 0.00485 2.10683 A7 2.25735 0.00016 0.00498 -0.00910 -0.00414 2.25321 A8 1.95909 -0.00003 0.00298 -0.00593 -0.00295 1.95614 A9 2.01017 0.00088 0.00931 -0.01519 -0.00587 2.00430 A10 2.15067 -0.00041 -0.00527 0.00894 0.00367 2.15435 A11 2.12232 -0.00047 -0.00405 0.00624 0.00219 2.12451 A12 1.92528 0.00015 0.00298 -0.00544 -0.00245 1.92283 A13 2.21929 -0.00021 -0.00522 0.00939 0.00417 2.22345 A14 2.13862 0.00006 0.00224 -0.00396 -0.00172 2.13690 A15 1.93564 0.00016 0.00420 -0.00774 -0.00354 1.93210 A16 1.87898 -0.00030 -0.00545 0.00753 0.00208 1.88106 A17 1.91944 0.00002 0.00132 -0.00150 -0.00018 1.91926 A18 1.92561 0.00007 -0.00183 0.00359 0.00176 1.92738 A19 1.88380 0.00005 0.00155 -0.00142 0.00013 1.88393 A20 1.92071 0.00000 0.00023 -0.00051 -0.00028 1.92043 A21 1.83150 -0.00027 -0.00154 0.00282 0.00126 1.83276 A22 1.93995 0.00028 -0.00532 0.01321 0.00789 1.94784 A23 1.96079 -0.00000 -0.01032 0.01848 0.00818 1.96897 A24 1.91133 0.00058 0.00081 0.00260 0.00335 1.91469 A25 1.97515 0.00008 0.01096 -0.02222 -0.01126 1.96389 A26 1.84678 -0.00061 0.00522 -0.01424 -0.00901 1.83777 A27 2.09191 0.00025 -0.00017 0.00156 0.00136 2.09327 A28 2.10871 0.00021 -0.00195 0.00494 0.00296 2.11167 A29 2.07788 -0.00045 0.00187 -0.00500 -0.00314 2.07474 A30 2.07877 -0.00003 0.00474 -0.00984 -0.00513 2.07364 A31 2.13125 0.00024 0.00022 0.00088 0.00110 2.13235 A32 2.07024 -0.00021 -0.00611 0.01105 0.00494 2.07518 A33 2.06891 -0.00015 0.00361 -0.00769 -0.00407 2.06484 A34 2.09097 -0.00016 -0.00067 0.00077 0.00011 2.09108 A35 2.12135 0.00030 -0.00376 0.00828 0.00449 2.12584 A36 2.04605 0.00053 -0.00776 0.01748 0.00972 2.05577 A37 2.07780 -0.00031 0.00363 -0.00870 -0.00506 2.07274 A38 2.15683 -0.00022 0.00308 -0.00712 -0.00404 2.15278 A39 2.14009 -0.00134 0.01969 -0.04350 -0.02377 2.11632 A40 2.06475 -0.00027 0.00675 -0.01416 -0.00747 2.05728 A41 2.12149 -0.00072 0.00796 -0.01810 -0.01021 2.11128 A42 2.09519 0.00101 -0.01489 0.03342 0.01852 2.11371 A43 2.23134 -0.00037 -0.00337 0.00522 0.00185 2.23320 A44 2.04463 -0.00006 0.00326 -0.00710 -0.00384 2.04079 A45 2.00702 0.00043 -0.00010 0.00219 0.00209 2.00911 A46 1.96635 0.00003 -0.00175 0.00362 0.00187 1.96822 A47 2.19164 -0.00035 -0.00235 0.00345 0.00110 2.19274 A48 2.12393 0.00033 0.00448 -0.00775 -0.00327 2.12066 A49 1.94672 0.00007 -0.00085 0.00186 0.00102 1.94774 A50 2.10269 -0.00006 0.00273 -0.00565 -0.00292 2.09977 A51 2.23370 -0.00000 -0.00181 0.00369 0.00188 2.23558 A52 2.00091 -0.00019 0.00052 -0.00169 -0.00117 1.99974 A53 2.09065 0.00013 -0.00304 0.00647 0.00343 2.09408 A54 2.19158 0.00006 0.00248 -0.00474 -0.00226 2.18932 A55 2.12268 0.00010 0.00428 -0.00816 -0.00388 2.11880 A56 2.08103 -0.00013 -0.00111 0.00177 0.00066 2.08168 A57 2.07948 0.00003 -0.00317 0.00640 0.00323 2.08270 A58 2.10617 -0.00003 0.00200 -0.00408 -0.00209 2.10409 A59 2.10332 0.00003 -0.00306 0.00622 0.00316 2.10648 A60 2.07366 0.00000 0.00105 -0.00212 -0.00107 2.07259 A61 2.09033 -0.00002 0.00237 -0.00476 -0.00240 2.08793 A62 2.10195 0.00003 0.00160 -0.00306 -0.00146 2.10050 A63 2.09090 -0.00001 -0.00397 0.00782 0.00385 2.09476 A64 2.09404 0.00005 -0.00538 0.01086 0.00548 2.09953 A65 2.09277 0.00001 0.00225 -0.00445 -0.00220 2.09057 A66 2.09637 -0.00005 0.00313 -0.00641 -0.00328 2.09309 A67 2.09113 -0.00003 0.00386 -0.00782 -0.00396 2.08717 A68 2.09029 0.00001 -0.00435 0.00870 0.00435 2.09464 A69 2.10177 0.00002 0.00049 -0.00088 -0.00039 2.10138 A70 2.10521 0.00002 0.00032 -0.00058 -0.00026 2.10495 A71 2.07449 0.00001 -0.00354 0.00712 0.00358 2.07808 A72 2.10348 -0.00003 0.00322 -0.00654 -0.00332 2.10016 A73 3.14073 -0.00004 -0.00166 0.00116 -0.00050 3.14023 A74 3.14144 -0.00001 -0.00029 -0.00000 -0.00029 3.14115 D1 -0.00599 0.00012 0.00795 -0.00930 -0.00135 -0.00734 D2 3.08218 0.00016 0.01636 -0.02390 -0.00754 3.07464 D3 0.00017 -0.00013 -0.01025 0.01315 0.00290 0.00307 D4 3.12894 -0.00004 -0.00420 0.00606 0.00186 3.13081 D5 -2.87694 -0.00034 -0.00313 -0.00140 -0.00453 -2.88147 D6 -0.81248 0.00034 -0.00578 0.01009 0.00429 -0.80819 D7 1.25320 -0.00025 -0.00952 0.01319 0.00369 1.25689 D8 0.00340 0.00007 0.00218 -0.00199 0.00020 0.00360 D9 3.13815 0.00003 0.00155 -0.00239 -0.00084 3.13731 D10 -0.01361 -0.00005 -0.00233 0.00329 0.00096 -0.01265 D11 3.12962 0.00001 -0.00279 0.00638 0.00359 3.13321 D12 -0.01598 0.00003 -0.00041 0.00211 0.00172 -0.01427 D13 -3.01731 -0.00009 0.00644 -0.01566 -0.00924 -3.02655 D14 0.00782 -0.00006 -0.00109 -0.00014 -0.00122 0.00660 D15 -3.12705 -0.00001 -0.00046 0.00025 -0.00022 -3.12727 D16 0.01959 0.00003 0.00194 -0.00376 -0.00182 0.01777 D17 -3.12355 -0.00003 0.00237 -0.00666 -0.00429 -3.12784 D18 3.00468 0.00008 -0.00702 0.01835 0.01132 3.01601 D19 -0.13845 0.00002 -0.00659 0.01545 0.00886 -0.12960 D20 1.73233 -0.00001 -0.01889 0.03643 0.01755 1.74988 D21 -0.37583 0.00000 -0.01569 0.03188 0.01619 -0.35964 D22 -2.46850 0.00017 -0.01344 0.02882 0.01538 -2.45312 D23 -1.23818 -0.00015 -0.00982 0.01338 0.00356 -1.23462 D24 2.93685 -0.00014 -0.00662 0.00882 0.00220 2.93905 D25 0.84418 0.00002 -0.00437 0.00576 0.00139 0.84557 D26 0.01032 -0.00007 -0.00327 0.00260 -0.00067 0.00966 D27 -3.08020 -0.00009 -0.01111 0.01619 0.00509 -3.07511 D28 -0.01042 -0.00003 -0.00483 0.00783 0.00300 -0.00742 D29 3.14083 0.00004 -0.00104 0.00426 0.00322 -3.13914 D30 1.19688 0.00045 0.02725 -0.00324 0.02400 1.22088 D31 -0.88684 -0.00002 0.03395 -0.02165 0.01229 -0.87455 D32 -2.94250 0.00031 0.01991 0.00838 0.02830 -2.91421 D33 -3.00596 0.00023 0.02195 0.00352 0.02547 -2.98049 D34 1.19350 -0.00025 0.02865 -0.01489 0.01375 1.20725 D35 -0.86216 0.00008 0.01461 0.01515 0.02976 -0.83240 D36 -0.90675 0.00031 0.02210 0.00415 0.02625 -0.88050 D37 -2.99047 -0.00017 0.02880 -0.01426 0.01454 -2.97594 D38 1.23705 0.00016 0.01476 0.01577 0.03055 1.26760 D39 -0.05758 -0.00048 -0.04657 -0.05202 -0.09860 -0.15618 D40 -3.09435 -0.00065 -0.04393 -0.06854 -0.11250 3.07634 D41 1.95805 -0.00030 -0.05103 -0.03941 -0.09042 1.86763 D42 -1.07872 -0.00047 -0.04838 -0.05594 -0.10432 -1.18304 D43 -2.19082 -0.00025 -0.03426 -0.07312 -0.10737 -2.29818 D44 1.05560 -0.00043 -0.03161 -0.08965 -0.12127 0.93433 D45 0.09789 -0.00019 -0.00540 0.00257 -0.00283 0.09506 D46 -3.02165 -0.00013 0.00587 -0.01588 -0.01000 -3.03165 D47 -1.97246 0.00011 -0.00371 0.00137 -0.00232 -1.97478 D48 1.19118 0.00017 0.00756 -0.01708 -0.00949 1.18170 D49 2.21774 -0.00025 -0.01452 0.02025 0.00570 2.22344 D50 -0.90180 -0.00018 -0.00325 0.00181 -0.00147 -0.90327 D51 -3.07149 -0.00003 0.00616 -0.01499 -0.00884 -3.08033 D52 -0.01318 -0.00005 -0.00975 0.01522 0.00547 -0.00772 D53 -0.03287 0.00019 0.00333 0.00184 0.00512 -0.02774 D54 3.02544 0.00016 -0.01258 0.03205 0.01943 3.04487 D55 0.05258 -0.00033 -0.00029 -0.00942 -0.00974 0.04284 D56 3.13161 0.00008 -0.00317 0.01064 0.00746 3.13907 D57 -2.98502 -0.00055 0.00246 -0.02620 -0.02376 -3.00878 D58 0.09401 -0.00013 -0.00042 -0.00613 -0.00656 0.08745 D59 3.13795 0.00002 0.00938 -0.01844 -0.00906 3.12889 D60 -0.07087 -0.00005 -0.00402 0.00488 0.00084 -0.07003 D61 0.07672 0.00002 0.02442 -0.04714 -0.02274 0.05398 D62 -3.13211 -0.00005 0.01101 -0.02382 -0.01283 3.13824 D63 -3.09843 -0.00013 -0.01335 0.01984 0.00647 -3.09196 D64 0.11633 -0.00004 0.00119 -0.00410 -0.00293 0.11341 D65 0.11122 -0.00007 0.00004 -0.00346 -0.00342 0.10780 D66 -2.95719 0.00003 0.01458 -0.02740 -0.01282 -2.97001 D67 -0.04898 0.00011 0.00345 -0.00188 0.00157 -0.04740 D68 3.01583 0.00001 -0.01181 0.02324 0.01143 3.02726 D69 3.02421 0.00043 -0.00650 0.02793 0.02139 3.04560 D70 -0.05274 -0.00002 -0.00344 0.00696 0.00352 -0.04923 D71 0.09253 0.00005 -0.00167 0.00532 0.00364 0.09617 D72 -3.10701 0.00009 0.00727 -0.01016 -0.00290 -3.10991 D73 -3.07072 -0.00002 -0.01269 0.02332 0.01063 -3.06008 D74 0.01293 0.00002 -0.00375 0.00785 0.00410 0.01703 D75 0.00573 0.00012 0.01097 -0.01498 -0.00401 0.00172 D76 3.13702 0.00004 0.00688 -0.01109 -0.00421 3.13281 D77 -3.12185 0.00002 0.00432 -0.00715 -0.00283 -3.12468 D78 0.00944 -0.00005 0.00023 -0.00326 -0.00303 0.00641 D79 -3.05071 -0.00005 -0.00072 -0.00140 -0.00212 -3.05283 D80 0.09001 -0.00004 -0.00090 -0.00025 -0.00115 0.08886 D81 0.10167 0.00003 0.00354 -0.00542 -0.00188 0.09979 D82 -3.04079 0.00004 0.00336 -0.00427 -0.00091 -3.04170 D83 -3.13863 0.00002 0.00052 -0.00030 0.00022 -3.13841 D84 0.01133 0.00001 0.00157 -0.00267 -0.00109 0.01023 D85 0.00383 -0.00000 0.00070 -0.00145 -0.00075 0.00308 D86 -3.12940 -0.00001 0.00175 -0.00382 -0.00206 -3.13146 D87 3.13899 -0.00002 -0.00100 0.00112 0.00011 3.13910 D88 -0.00191 -0.00001 -0.00118 0.00185 0.00067 -0.00124 D89 -0.00345 -0.00000 -0.00118 0.00223 0.00106 -0.00240 D90 3.13884 0.00001 -0.00136 0.00297 0.00162 3.14045 D91 -0.00149 0.00000 0.00024 -0.00031 -0.00007 -0.00156 D92 -3.14008 -0.00000 0.00038 -0.00086 -0.00047 -3.14055 D93 3.13188 0.00001 -0.00082 0.00206 0.00124 3.13312 D94 -0.00671 0.00001 -0.00067 0.00151 0.00084 -0.00587 D95 -0.00127 -0.00000 -0.00072 0.00132 0.00060 -0.00067 D96 -3.14145 -0.00001 -0.00028 0.00031 0.00004 -3.14142 D97 3.13733 0.00000 -0.00085 0.00185 0.00099 3.13833 D98 -0.00284 0.00000 -0.00041 0.00084 0.00043 -0.00242 D99 0.00164 -0.00000 0.00025 -0.00054 -0.00029 0.00135 D100 -3.14078 -0.00000 0.00055 -0.00119 -0.00064 -3.14142 D101 -3.14137 0.00000 -0.00020 0.00047 0.00027 -3.14110 D102 -0.00060 0.00000 0.00010 -0.00018 -0.00008 -0.00068 D103 0.00074 0.00000 0.00071 -0.00125 -0.00054 0.00020 D104 -3.14156 -0.00001 0.00089 -0.00200 -0.00111 3.14052 D105 -3.14001 0.00001 0.00041 -0.00060 -0.00019 -3.14021 D106 0.00087 -0.00001 0.00059 -0.00135 -0.00076 0.00011 Item Value Threshold Converged? Maximum Force 0.001341 0.000002 NO RMS Force 0.000301 0.000001 NO Maximum Displacement 0.393839 0.000006 NO RMS Displacement 0.066344 0.000004 NO Predicted change in Energy=-2.432982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.213575 5.312651 7.778205 2 9 0 -0.043672 7.396689 1.319066 3 9 0 2.888985 10.085074 5.018713 4 8 0 2.774633 5.860989 5.079585 5 1 0 1.834775 5.673658 5.052923 6 7 0 4.804461 6.266889 1.475152 7 7 0 4.799448 8.243593 2.558931 8 7 0 4.699792 7.219584 3.436310 9 7 0 1.913604 7.695256 8.764536 10 7 0 -0.138345 9.231824 15.901019 11 6 0 4.864136 7.621811 1.399886 12 6 0 4.691355 6.052137 2.770570 13 6 0 4.462368 7.469333 4.833519 14 6 0 2.974092 7.252270 5.181479 15 6 0 2.074949 8.039321 4.169213 16 6 0 1.359339 7.349570 3.192999 17 6 0 0.630952 8.071901 2.265427 18 6 0 0.528317 9.462923 2.332073 19 6 0 1.281297 10.115872 3.276758 20 6 0 2.059013 9.429969 4.156736 21 6 0 2.623252 7.781678 6.503265 22 6 0 2.240916 7.074760 7.628315 23 6 0 1.766401 5.487563 9.396325 24 6 0 1.652871 6.829161 9.754888 25 6 0 1.271037 7.326239 11.082937 26 6 0 1.095094 6.456796 12.162921 27 6 0 0.732093 6.942921 13.403878 28 6 0 0.541420 8.316684 13.579278 29 6 0 0.717307 9.195664 12.506571 30 6 0 1.079474 8.698641 11.270208 31 6 0 0.166450 8.822613 14.860455 32 1 0 4.964098 8.160346 0.473657 33 1 0 4.606347 5.104419 3.270020 34 1 0 1.404546 6.276783 3.098740 35 1 0 -0.179523 9.965052 1.683508 36 1 0 2.650515 8.854946 6.623440 37 1 0 1.594173 4.620196 10.008700 38 1 0 1.246259 5.394927 12.045408 39 1 0 0.598129 6.268967 14.235389 40 1 0 0.569121 10.255068 12.647051 41 1 0 1.217424 9.365834 10.434101 42 1 0 4.753731 8.490931 5.040781 43 1 0 5.050792 6.784502 5.438067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.152543 0.000000 3 F 5.554008 5.432797 0.000000 4 O 2.810340 4.943958 4.226072 0.000000 5 H 2.775064 4.520961 4.535760 0.958716 0.000000 6 N 6.881260 4.980483 5.550172 4.156548 4.687367 7 N 6.520581 5.070535 3.618211 4.016264 4.649069 8 N 5.354412 5.197552 3.740863 2.872694 3.634783 9 N 2.596081 7.704226 4.549043 4.205326 4.227191 10 N 9.320490 14.697280 11.327724 11.702624 11.585980 11 C 7.282901 4.913634 4.802582 4.583307 5.130011 12 C 5.635836 5.131780 4.956538 3.006978 3.675927 13 C 4.287135 5.714985 3.058093 2.344306 3.190115 14 C 3.329188 4.903671 2.838753 1.409194 1.951047 15 C 4.525348 3.608998 2.359960 2.462410 2.536728 16 C 5.089487 2.341428 3.627125 2.788932 2.548341 17 C 6.364659 1.344108 4.090497 4.171689 3.869224 18 C 7.051611 2.371218 3.630133 5.056549 4.844418 19 C 6.648542 3.603062 2.370658 4.856364 4.816053 20 C 5.485548 4.075277 1.364192 3.755181 3.868243 21 C 2.808808 5.842656 2.753206 2.395585 2.677487 22 C 1.768684 6.717858 4.036336 2.872998 2.959845 23 C 1.687860 8.494896 6.446767 4.448621 4.347925 24 C 2.553717 8.623425 5.878801 4.904505 4.845282 25 C 3.982985 9.852238 6.855927 6.359874 6.277730 26 C 4.667526 10.943920 8.211100 7.304074 7.191141 27 C 6.041586 12.118185 9.210663 8.639236 8.518532 28 C 6.743350 12.308596 9.051052 9.124827 9.019816 29 C 6.298734 11.356746 7.846990 8.397188 8.319262 30 C 4.994516 10.098602 6.654151 7.017809 6.955259 31 C 8.165097 13.617879 10.289115 10.547002 10.434889 32 H 8.308500 5.135723 5.354270 5.594227 6.078319 33 H 5.108077 5.539260 5.551053 2.683673 3.344307 34 H 4.845768 2.553188 4.515854 2.444129 2.089901 35 H 8.032253 2.597645 4.533623 6.091281 5.816048 36 H 3.751300 6.125483 2.035984 3.370856 3.640405 37 H 2.416249 9.268290 7.512750 5.218163 5.072218 38 H 4.376241 10.987511 8.606421 7.146736 7.022741 39 H 6.724539 12.981335 10.235126 9.419786 9.284469 40 H 7.130033 11.699106 7.975099 9.024342 8.958904 41 H 4.947160 9.410194 5.712954 6.586325 6.555178 42 H 4.903809 6.169571 2.453377 3.291645 4.056782 43 H 3.961362 6.579857 3.967751 2.482395 3.424190 6 7 8 9 10 6 N 0.000000 7 N 2.254320 0.000000 8 N 2.182824 1.352153 0.000000 9 N 7.970722 6.865734 6.031509 0.000000 10 N 15.534729 14.260775 13.521304 7.582936 0.000000 11 C 1.358322 1.316884 2.082262 7.934047 15.424001 12 C 1.317960 2.204303 1.343954 6.807597 14.347303 13 C 3.583507 2.426283 1.439075 4.690430 12.114557 14 C 4.249481 3.345505 2.454532 3.762867 11.336421 15 C 4.224892 3.171376 2.845859 4.611010 11.998167 16 C 3.999008 3.610494 3.351824 5.609700 12.933666 17 C 4.615277 4.182342 4.318897 6.635170 13.706444 18 C 5.406881 4.447561 4.863447 6.813241 13.587279 19 C 5.520249 4.049456 4.483309 6.031161 12.734555 20 C 4.973274 3.386806 3.518314 4.925666 11.949720 21 C 5.686315 4.528462 3.746223 2.371585 9.901874 22 C 6.714599 5.797492 4.862094 1.335345 8.874200 23 C 8.519516 7.971514 6.864872 2.301029 7.743293 24 C 8.877089 7.980185 7.025709 1.341230 6.837848 25 C 10.291591 9.270917 8.380850 2.433937 5.369499 26 C 11.314764 10.447560 9.472563 3.708472 4.816173 27 C 12.622825 11.655385 10.731803 4.846181 3.497492 28 C 12.995578 11.814575 11.017055 5.044879 2.586511 29 C 12.123314 10.794714 10.101224 4.205375 3.500818 30 C 10.757884 9.483228 8.755814 2.825057 4.817860 31 C 14.394763 13.157790 12.394837 6.440785 1.158933 32 H 2.147943 2.093421 3.119648 8.846497 16.284548 33 H 2.147589 3.224492 2.123749 6.644773 14.109915 34 H 3.767699 3.960441 3.444049 5.862802 13.229176 35 H 6.209663 5.340406 5.866654 7.724902 14.236465 36 H 6.151617 4.638092 4.126953 2.544054 9.695012 37 H 9.264933 8.882671 7.719974 3.332563 7.680374 38 H 11.187110 10.522989 9.453721 4.062141 5.612900 39 H 13.435657 12.565425 11.590834 5.804740 3.477821 40 H 12.595833 11.122583 10.541080 4.840888 3.483654 41 H 10.135732 8.724025 8.105699 2.462305 5.634116 42 H 4.202694 2.494563 2.047818 4.750345 11.934241 43 H 4.004160 3.237522 2.078348 4.662276 11.932723 11 12 13 14 15 11 C 0.000000 12 C 2.091053 0.000000 13 C 3.460419 2.513292 0.000000 14 C 4.243733 3.194025 1.543748 0.000000 15 C 3.952600 3.570810 2.542824 1.566075 0.000000 16 C 3.946261 3.600571 3.512042 2.563386 1.393143 17 C 4.344145 4.563057 4.651659 3.829551 2.389684 18 C 4.801875 5.399688 5.070344 4.357513 2.791738 19 C 4.751813 5.329040 4.421186 3.833241 2.395501 20 C 4.328785 4.501159 3.174625 2.574848 1.390796 21 C 5.575984 4.604495 2.503589 1.466452 2.411393 22 C 6.780404 5.536073 3.591855 2.560481 3.594901 23 C 8.837082 7.264623 5.658167 4.726271 5.824893 24 C 8.985910 7.656165 5.702891 4.779196 5.730830 25 C 10.332434 9.078401 7.018568 6.142725 6.996738 26 C 11.463240 10.065442 8.129201 7.273510 8.207550 27 C 12.713398 11.381410 9.361790 8.528195 9.395978 28 C 12.942423 11.797386 9.621858 8.807605 9.538238 29 C 11.959584 10.975634 8.710995 7.907391 8.525952 30 C 10.625746 9.606952 7.374696 6.538669 7.200681 31 C 14.307239 13.202865 10.992076 10.199579 10.888461 32 H 1.076064 3.129655 4.442705 5.191177 4.692437 33 H 3.146604 1.074639 2.838676 3.306236 3.978715 34 H 4.082152 3.310782 3.712398 2.784393 2.168384 35 H 5.568637 6.341771 6.139896 5.435096 3.869084 36 H 5.805709 5.183182 2.899405 2.180028 2.649481 37 H 9.685764 8.002095 6.567087 5.668691 6.783891 38 H 11.461902 9.915808 8.164427 7.317694 8.349491 39 H 13.593349 12.175533 10.235643 9.411980 10.326812 40 H 12.323957 11.497927 9.163459 8.398538 8.891051 41 H 9.897331 9.043146 6.744842 5.928159 6.460945 42 H 3.744819 3.332486 1.082364 2.172830 2.852973 43 H 4.128297 2.789462 1.086608 2.144138 3.469900 16 17 18 19 20 16 C 0.000000 17 C 1.383003 0.000000 18 C 2.428591 1.396395 0.000000 19 C 2.768670 2.371405 1.373227 0.000000 20 C 2.397164 2.731439 2.381914 1.360025 0.000000 21 C 3.569602 4.691776 4.961269 4.202340 2.922572 22 C 4.530423 5.687429 6.056939 5.394931 4.199042 23 C 6.489533 7.669274 8.200001 7.688022 6.563649 24 C 6.589035 7.660336 7.956099 7.273700 6.186150 25 C 7.890467 8.872102 9.038511 8.289667 7.281404 26 C 9.018114 10.039143 10.295806 9.611837 8.594643 27 C 10.238206 11.195978 11.356796 10.626750 9.667252 28 C 10.463226 11.316853 11.305471 10.484580 9.608683 29 C 9.516454 10.302977 10.179762 9.292702 8.460190 30 C 8.193878 9.037702 8.987668 8.120623 7.217743 31 C 11.820422 12.625928 12.549953 11.708862 10.886702 32 H 4.587643 4.689821 4.982627 5.024389 4.859685 33 H 3.948380 5.061514 6.042073 6.014206 5.097604 34 H 1.077868 2.124925 3.392204 3.845190 3.389729 35 H 3.389307 2.139981 1.083423 2.166838 3.378493 36 H 3.962476 4.866628 4.825888 3.829487 2.600990 37 H 7.345640 8.532312 9.138855 8.695942 7.589168 38 H 9.066343 10.158387 10.555232 9.958804 8.897937 39 H 11.121220 12.105025 12.324576 11.634302 10.663271 40 H 9.921969 10.608871 10.345430 9.398348 8.659446 41 H 7.517913 8.291287 8.131860 7.196818 6.333852 42 H 4.029752 4.987533 5.112338 4.220191 2.987446 43 H 4.357346 5.590888 6.105238 5.475252 4.194168 21 22 23 24 25 21 C 0.000000 22 C 1.382625 0.000000 23 C 3.790377 2.422854 0.000000 24 C 3.524483 2.220007 1.393321 0.000000 25 C 4.796801 3.596987 2.543772 1.468535 0.000000 26 C 6.010182 4.717779 3.007344 2.499679 1.397589 27 C 7.204058 5.970851 4.387293 3.765090 2.413330 28 C 7.395283 6.312260 5.196307 4.251353 2.782992 29 C 6.455359 5.533263 4.952195 3.747982 2.414146 30 C 5.093900 4.153230 3.780784 2.473849 1.398303 31 C 8.772802 7.724134 6.598418 5.678918 4.210569 32 H 6.479130 7.731970 9.847998 9.943719 11.264602 33 H 4.642656 5.335939 6.763410 7.331526 8.780800 34 H 3.916726 4.674754 6.357152 6.683644 8.053979 35 H 5.987715 7.039392 9.128093 8.850913 9.869991 36 H 1.080319 2.084852 4.450823 3.860708 4.911926 37 H 4.831361 3.479856 1.075635 2.224274 2.929347 38 H 6.189349 4.829275 2.701253 2.732918 2.157993 39 H 8.134811 6.855762 5.039046 4.636937 3.392430 40 H 6.934206 6.172274 5.893200 4.612587 3.393697 41 H 4.465128 3.764172 4.052079 2.661889 2.140984 42 H 2.679709 3.874934 6.075782 5.882144 7.070595 43 H 2.832306 3.574470 5.304440 5.493888 6.815026 26 27 28 29 30 26 C 0.000000 27 C 1.381326 0.000000 28 C 2.402458 1.397980 0.000000 29 C 2.786075 2.424918 1.397942 0.000000 30 C 2.413099 2.784919 2.401499 1.380866 0.000000 31 C 3.706232 2.444342 1.427579 2.446095 3.706596 32 H 12.430213 13.659525 13.832637 12.802271 11.486757 33 H 9.656165 11.003864 11.537898 10.824823 9.453057 34 H 9.071248 10.348517 10.712043 9.874180 8.529006 35 H 11.124325 12.138015 12.031052 10.887376 9.751599 36 H 6.233484 7.301406 7.288463 6.201985 4.907653 37 H 2.874517 4.203031 5.246079 5.286129 4.300003 38 H 1.078993 2.122756 3.374348 3.864979 3.397540 39 H 2.139480 1.078689 2.151010 3.401260 3.863587 40 H 3.864958 3.401421 2.151080 1.078903 2.139772 41 H 3.386191 3.863371 3.383761 2.138740 1.078542 42 H 8.261248 9.408045 9.522598 8.516302 7.235266 43 H 7.808879 9.062582 9.431931 8.634612 7.310893 31 32 33 34 35 31 C 0.000000 32 H 15.180119 0.000000 33 H 12.956691 4.157683 0.000000 34 H 12.097606 4.807212 3.413987 0.000000 35 H 13.230903 5.583685 7.003380 4.256229 0.000000 36 H 8.603491 6.607191 5.397885 4.541241 5.800377 37 H 6.575578 10.714762 7.397126 7.108290 10.050985 38 H 4.565031 12.464963 9.401172 8.991417 11.414371 39 H 2.664238 14.561054 11.732915 11.165810 13.107841 40 H 2.667064 13.110881 11.434907 10.377616 10.992900 41 H 4.581730 10.709865 8.998251 7.961455 8.881632 42 H 10.843393 4.583903 3.824367 4.459933 6.146650 43 H 10.807039 5.152266 2.778604 4.361804 7.181143 36 37 38 39 40 36 H 0.000000 37 H 5.523491 0.000000 38 H 6.583419 2.206679 0.000000 39 H 8.297069 4.644938 2.445411 0.000000 40 H 6.525062 6.305824 4.943831 4.290998 0.000000 41 H 4.103156 4.779539 4.285470 4.942055 2.471474 42 H 2.657223 7.045965 8.423325 10.331843 8.858809 43 H 3.384254 6.125612 7.749990 9.873442 9.170586 41 42 43 41 H 0.000000 42 H 6.508366 0.000000 43 H 6.805757 1.777071 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3412316 0.0585726 0.0556363 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.5004065612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.4651156713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.026683 -0.005480 0.005089 Rot= 0.999999 -0.000068 0.000193 -0.001039 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2508 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3462 227. Error on total polarization charges = 0.00487 SCF Done: E(RPW6B95D3) = -1756.78799866 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000755642 -0.000423271 -0.001818539 2 9 0.000047612 0.001020362 0.001363928 3 9 0.002630862 0.002577948 -0.002766455 4 8 0.006068112 0.000805791 0.000227192 5 1 -0.006179317 0.000095791 -0.000729431 6 7 -0.000073516 -0.001663411 0.000387797 7 7 -0.000170697 0.002367641 0.001608047 8 7 0.000854521 0.002190373 -0.000510499 9 7 -0.000380605 -0.000981432 0.000990567 10 7 0.000165852 -0.000202010 -0.000535256 11 6 -0.000586069 -0.003616923 0.004712429 12 6 0.000595322 0.001385426 -0.004414863 13 6 -0.001774009 -0.000108486 -0.002841047 14 6 -0.001166994 0.002134139 0.000120449 15 6 0.000544546 0.001211313 0.000629266 16 6 -0.000294528 0.000201171 0.000576580 17 6 -0.000172968 0.000283388 -0.001921142 18 6 0.001196883 -0.001147470 0.000005926 19 6 -0.001014699 -0.001000329 -0.000228014 20 6 -0.000304294 -0.001245799 -0.000343692 21 6 -0.000320157 -0.002320940 0.003370886 22 6 0.000887253 0.000599347 -0.001200603 23 6 -0.000823253 0.001047157 0.000907489 24 6 0.000124109 -0.000013523 0.000372240 25 6 0.000175093 -0.000358878 -0.000397232 26 6 -0.000172414 0.001830649 -0.000298446 27 6 0.000119717 0.001378165 -0.001028966 28 6 -0.000227395 0.000219723 0.000807019 29 6 0.000117729 -0.001968321 0.000270621 30 6 0.000176223 -0.001195232 -0.000060072 31 6 -0.000344374 0.000370941 0.001183841 32 1 -0.000027744 0.000187173 -0.000430338 33 1 -0.000152807 -0.001177476 -0.000142803 34 1 0.000497085 -0.001098895 0.000135452 35 1 -0.000486643 0.000273791 -0.000366967 36 1 -0.000771327 -0.001815734 0.000969172 37 1 -0.000287892 -0.000538730 0.000788513 38 1 0.000267015 -0.001116978 -0.000391229 39 1 -0.000210305 -0.000234109 0.000995021 40 1 -0.000200078 0.000766059 0.000469584 41 1 0.000262687 0.000214357 -0.001003511 42 1 -0.000255889 0.001818899 -0.000196737 43 1 0.000911713 -0.000751657 0.000733823 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179317 RMS 0.001439850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007567562 RMS 0.001513154 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= 1.07D-03 DEPred=-2.43D-04 R=-4.38D+00 Trust test=-4.38D+00 RLast= 2.84D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01005 0.01186 0.01198 0.01220 Eigenvalues --- 0.01480 0.01570 0.01606 0.01659 0.01716 Eigenvalues --- 0.01716 0.01744 0.01840 0.01875 0.01991 Eigenvalues --- 0.02092 0.02122 0.02125 0.02158 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02228 0.02245 Eigenvalues --- 0.02256 0.02259 0.02266 0.02277 0.02287 Eigenvalues --- 0.02320 0.02357 0.02488 0.02507 0.02549 Eigenvalues --- 0.02585 0.03492 0.04563 0.05542 0.06412 Eigenvalues --- 0.06982 0.07830 0.09214 0.12660 0.13996 Eigenvalues --- 0.15975 0.15979 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16111 Eigenvalues --- 0.16658 0.17772 0.20135 0.22005 0.22055 Eigenvalues --- 0.22199 0.22976 0.23451 0.23564 0.23654 Eigenvalues --- 0.23729 0.24094 0.24441 0.24878 0.24960 Eigenvalues --- 0.24964 0.24989 0.24995 0.24999 0.25000 Eigenvalues --- 0.26362 0.26737 0.27914 0.28401 0.30953 Eigenvalues --- 0.34853 0.34928 0.35458 0.35522 0.35797 Eigenvalues --- 0.35875 0.35899 0.35947 0.35953 0.35988 Eigenvalues --- 0.36041 0.36287 0.36320 0.36353 0.37247 Eigenvalues --- 0.40031 0.41274 0.42140 0.42682 0.42937 Eigenvalues --- 0.43394 0.44428 0.45119 0.46077 0.46167 Eigenvalues --- 0.46703 0.46948 0.47284 0.47557 0.47980 Eigenvalues --- 0.48883 0.49222 0.51775 0.52268 0.52558 Eigenvalues --- 0.54178 0.54373 0.55239 0.56514 0.57281 Eigenvalues --- 0.60449 0.63804 1.28758 RFO step: Lambda=-1.34034002D-04 EMin= 2.28949876D-03 Quartic linear search produced a step of -0.83784. Iteration 1 RMS(Cart)= 0.06366102 RMS(Int)= 0.00194822 Iteration 2 RMS(Cart)= 0.00313286 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34233 0.00045 0.00529 -0.00290 0.00240 3.34472 R2 3.18959 0.00203 0.00940 -0.00320 0.00620 3.19579 R3 2.54000 -0.00150 -0.00557 0.00224 -0.00333 2.53666 R4 2.57795 0.00109 -0.00752 0.00440 -0.00312 2.57483 R5 1.81171 0.00606 0.00965 -0.00174 0.00791 1.81962 R6 2.66299 -0.00084 0.00416 -0.00343 0.00073 2.66372 R7 2.56686 -0.00071 -0.00082 -0.00011 -0.00093 2.56593 R8 2.49058 -0.00362 -0.00454 0.00017 -0.00437 2.48622 R9 2.55520 -0.00238 0.00025 -0.00182 -0.00157 2.55363 R10 2.48855 0.00013 -0.00072 0.00034 -0.00037 2.48818 R11 2.53971 0.00237 0.00374 -0.00023 0.00351 2.54321 R12 2.71946 -0.00104 -0.00304 0.00081 -0.00223 2.71722 R13 2.52344 0.00075 -0.00218 0.00160 -0.00058 2.52286 R14 2.53456 -0.00001 0.00254 -0.00142 0.00112 2.53568 R15 2.19007 -0.00060 -0.00040 0.00006 -0.00034 2.18972 R16 2.03347 0.00046 0.00153 -0.00047 0.00106 2.03453 R17 2.03077 0.00099 0.00243 -0.00055 0.00188 2.03265 R18 2.91726 -0.00032 -0.00145 0.00137 -0.00008 2.91718 R19 2.04537 0.00161 0.00257 -0.00099 0.00159 2.04696 R20 2.05339 0.00138 0.00328 -0.00029 0.00299 2.05638 R21 2.95945 0.00090 -0.00067 0.00103 0.00035 2.95981 R22 2.77119 0.00242 0.00133 0.00003 0.00136 2.77255 R23 2.63266 0.00069 0.00120 0.00026 0.00147 2.63413 R24 2.62822 0.00142 -0.00006 0.00064 0.00058 2.62880 R25 2.61350 0.00018 0.00080 -0.00047 0.00034 2.61384 R26 2.03688 0.00110 0.00199 -0.00034 0.00165 2.03853 R27 2.63880 -0.00192 0.00052 -0.00188 -0.00135 2.63745 R28 2.59502 -0.00074 -0.00683 0.00321 -0.00362 2.59140 R29 2.04737 0.00066 0.00121 -0.00003 0.00118 2.04856 R30 2.57007 0.00050 -0.00278 0.00173 -0.00106 2.56902 R31 2.61278 0.00023 0.00269 -0.00137 0.00133 2.61411 R32 2.04151 -0.00172 0.00027 -0.00054 -0.00027 2.04123 R33 2.63300 -0.00048 -0.00492 0.00236 -0.00256 2.63043 R34 2.03266 0.00093 0.00193 -0.00016 0.00177 2.03443 R35 2.77513 -0.00012 -0.00032 0.00008 -0.00024 2.77489 R36 2.64106 -0.00046 -0.00072 0.00006 -0.00066 2.64040 R37 2.64241 -0.00094 -0.00081 -0.00035 -0.00116 2.64125 R38 2.61033 0.00101 0.00059 0.00049 0.00109 2.61142 R39 2.03900 0.00118 0.00290 -0.00044 0.00246 2.04146 R40 2.64180 -0.00066 -0.00047 -0.00028 -0.00075 2.64105 R41 2.03843 0.00094 0.00228 -0.00033 0.00195 2.04038 R42 2.64173 -0.00034 -0.00042 -0.00007 -0.00049 2.64124 R43 2.69773 0.00069 0.00057 0.00032 0.00089 2.69862 R44 2.60946 0.00120 0.00110 0.00032 0.00142 2.61088 R45 2.03883 0.00084 0.00219 -0.00038 0.00181 2.04064 R46 2.03815 0.00094 0.00197 -0.00014 0.00183 2.03998 A1 1.55289 0.00012 -0.00104 0.00073 -0.00033 1.55257 A2 1.91100 -0.00229 -0.01278 0.00276 -0.01002 1.90098 A3 1.79340 -0.00215 -0.00286 -0.00284 -0.00571 1.78769 A4 1.78969 -0.00291 -0.00338 -0.00315 -0.00653 1.78315 A5 1.91441 0.00078 -0.00076 0.00210 0.00135 1.91576 A6 2.10683 -0.00132 -0.00406 -0.00109 -0.00513 2.10170 A7 2.25321 0.00052 0.00347 -0.00015 0.00335 2.25656 A8 1.95614 0.00094 0.00247 -0.00021 0.00226 1.95839 A9 2.00430 0.00344 0.00492 0.00355 0.00848 2.01277 A10 2.15435 -0.00178 -0.00308 -0.00152 -0.00460 2.14974 A11 2.12451 -0.00166 -0.00184 -0.00204 -0.00388 2.12063 A12 1.92283 0.00084 0.00205 0.00035 0.00240 1.92523 A13 2.22345 -0.00110 -0.00349 -0.00069 -0.00418 2.21927 A14 2.13690 0.00026 0.00144 0.00033 0.00178 2.13868 A15 1.93210 0.00099 0.00296 0.00023 0.00319 1.93529 A16 1.88106 -0.00025 -0.00174 -0.00278 -0.00452 1.87654 A17 1.91926 -0.00042 0.00015 0.00088 0.00102 1.92028 A18 1.92738 -0.00083 -0.00148 -0.00080 -0.00227 1.92510 A19 1.88393 0.00017 -0.00011 0.00212 0.00201 1.88594 A20 1.92043 0.00035 0.00024 0.00036 0.00060 1.92103 A21 1.83276 0.00283 -0.00105 0.00034 -0.00070 1.83206 A22 1.94784 -0.00202 -0.00661 0.00027 -0.00632 1.94152 A23 1.96897 -0.00392 -0.00685 -0.00452 -0.01137 1.95760 A24 1.91469 -0.00362 -0.00281 0.00247 -0.00035 1.91434 A25 1.96389 0.00054 0.00943 -0.00086 0.00855 1.97244 A26 1.83777 0.00585 0.00755 0.00242 0.00994 1.84772 A27 2.09327 -0.00648 -0.00114 -0.00321 -0.00433 2.08894 A28 2.11167 0.00757 -0.00248 0.00622 0.00375 2.11542 A29 2.07474 -0.00116 0.00263 -0.00273 -0.00009 2.07465 A30 2.07364 0.00126 0.00430 -0.00075 0.00358 2.07722 A31 2.13235 -0.00108 -0.00092 0.00059 -0.00032 2.13203 A32 2.07518 -0.00016 -0.00414 0.00052 -0.00361 2.07157 A33 2.06484 0.00060 0.00341 -0.00102 0.00238 2.06722 A34 2.09108 -0.00031 -0.00009 -0.00052 -0.00063 2.09045 A35 2.12584 -0.00031 -0.00377 0.00142 -0.00234 2.12350 A36 2.05577 -0.00023 -0.00814 0.00390 -0.00424 2.05154 A37 2.07274 0.00010 0.00424 -0.00228 0.00197 2.07471 A38 2.15278 0.00014 0.00339 -0.00157 0.00182 2.15461 A39 2.11632 0.00164 0.01991 -0.00887 0.01102 2.12734 A40 2.05728 0.00365 0.00626 -0.00063 0.00564 2.06292 A41 2.11128 -0.00251 0.00856 -0.00665 0.00192 2.11320 A42 2.11371 -0.00125 -0.01552 0.00723 -0.00830 2.10541 A43 2.23320 -0.00323 -0.00155 -0.00310 -0.00466 2.22854 A44 2.04079 0.00297 0.00321 0.00103 0.00424 2.04504 A45 2.00911 0.00026 -0.00175 0.00205 0.00030 2.00941 A46 1.96822 -0.00077 -0.00157 0.00016 -0.00142 1.96681 A47 2.19274 -0.00064 -0.00092 -0.00111 -0.00204 2.19071 A48 2.12066 0.00142 0.00274 0.00103 0.00378 2.12444 A49 1.94774 -0.00016 -0.00086 0.00032 -0.00055 1.94719 A50 2.09977 0.00045 0.00244 -0.00053 0.00192 2.10169 A51 2.23558 -0.00028 -0.00158 0.00029 -0.00129 2.23428 A52 1.99974 -0.00012 0.00098 -0.00095 0.00001 1.99976 A53 2.09408 -0.00031 -0.00287 0.00108 -0.00180 2.09228 A54 2.18932 0.00043 0.00190 -0.00016 0.00174 2.19106 A55 2.11880 0.00105 0.00325 -0.00005 0.00320 2.12200 A56 2.08168 -0.00042 -0.00055 -0.00045 -0.00100 2.08068 A57 2.08270 -0.00063 -0.00270 0.00050 -0.00220 2.08051 A58 2.10409 0.00042 0.00175 -0.00037 0.00138 2.10547 A59 2.10648 -0.00050 -0.00265 0.00053 -0.00212 2.10437 A60 2.07259 0.00008 0.00089 -0.00016 0.00073 2.07332 A61 2.08793 0.00049 0.00201 -0.00036 0.00165 2.08958 A62 2.10050 0.00022 0.00122 0.00001 0.00123 2.10173 A63 2.09476 -0.00071 -0.00323 0.00034 -0.00289 2.09187 A64 2.09953 -0.00115 -0.00459 0.00083 -0.00377 2.09576 A65 2.09057 0.00048 0.00184 -0.00025 0.00160 2.09217 A66 2.09309 0.00067 0.00275 -0.00058 0.00217 2.09526 A67 2.08717 0.00080 0.00332 -0.00061 0.00271 2.08988 A68 2.09464 -0.00078 -0.00364 0.00054 -0.00311 2.09153 A69 2.10138 -0.00002 0.00032 0.00007 0.00040 2.10178 A70 2.10495 0.00007 0.00022 0.00000 0.00022 2.10517 A71 2.07808 -0.00052 -0.00300 0.00053 -0.00247 2.07560 A72 2.10016 0.00045 0.00278 -0.00053 0.00225 2.10241 A73 3.14023 0.00002 0.00042 -0.00170 -0.00128 3.13895 A74 3.14115 0.00002 0.00025 -0.00040 -0.00015 3.14100 D1 -0.00734 0.00019 0.00113 0.00677 0.00790 0.00056 D2 3.07464 0.00045 0.00632 0.00835 0.01466 3.08930 D3 0.00307 -0.00025 -0.00243 -0.00735 -0.00979 -0.00672 D4 3.13081 -0.00006 -0.00156 -0.00185 -0.00340 3.12740 D5 -2.88147 0.00168 0.00379 -0.00193 0.00187 -2.87960 D6 -0.80819 -0.00200 -0.00360 0.00136 -0.00225 -0.81043 D7 1.25689 0.00142 -0.00309 0.00158 -0.00151 1.25538 D8 0.00360 0.00004 -0.00016 0.00220 0.00204 0.00563 D9 3.13731 0.00007 0.00070 0.00068 0.00138 3.13869 D10 -0.01265 -0.00002 -0.00081 -0.00086 -0.00166 -0.01431 D11 3.13321 -0.00013 -0.00301 0.00110 -0.00190 3.13131 D12 -0.01427 0.00004 -0.00144 0.00184 0.00039 -0.01388 D13 -3.02655 0.00007 0.00774 -0.00455 0.00321 -3.02333 D14 0.00660 -0.00004 0.00103 -0.00254 -0.00151 0.00509 D15 -3.12727 -0.00006 0.00018 -0.00104 -0.00086 -3.12813 D16 0.01777 0.00003 0.00153 -0.00058 0.00095 0.01871 D17 -3.12784 0.00013 0.00359 -0.00243 0.00116 -3.12668 D18 3.01601 -0.00018 -0.00949 0.00644 -0.00304 3.01297 D19 -0.12960 -0.00008 -0.00742 0.00459 -0.00282 -0.13242 D20 1.74988 -0.00048 -0.01470 0.00299 -0.01171 1.73816 D21 -0.35964 0.00010 -0.01356 0.00559 -0.00798 -0.36761 D22 -2.45312 0.00008 -0.01289 0.00633 -0.00656 -2.45968 D23 -1.23462 -0.00042 -0.00298 -0.00493 -0.00791 -1.24253 D24 2.93905 0.00016 -0.00184 -0.00233 -0.00417 2.93488 D25 0.84557 0.00013 -0.00116 -0.00159 -0.00276 0.84282 D26 0.00966 -0.00006 0.00056 -0.00420 -0.00364 0.00601 D27 -3.07511 -0.00023 -0.00427 -0.00562 -0.00989 -3.08500 D28 -0.00742 -0.00014 -0.00251 -0.00154 -0.00405 -0.01147 D29 -3.13914 -0.00008 -0.00270 0.00246 -0.00024 -3.13938 D30 1.22088 -0.00005 -0.02011 0.04155 0.02144 1.24233 D31 -0.87455 0.00259 -0.01029 0.03976 0.02947 -0.84508 D32 -2.91421 -0.00267 -0.02371 0.03569 0.01198 -2.90223 D33 -2.98049 -0.00026 -0.02134 0.03772 0.01638 -2.96411 D34 1.20725 0.00238 -0.01152 0.03594 0.02442 1.23167 D35 -0.83240 -0.00288 -0.02494 0.03187 0.00692 -0.82547 D36 -0.88050 -0.00023 -0.02200 0.03901 0.01701 -0.86349 D37 -2.97594 0.00242 -0.01218 0.03722 0.02504 -2.95090 D38 1.26760 -0.00285 -0.02559 0.03315 0.00755 1.27515 D39 -0.15618 0.00153 0.08261 0.00160 0.08421 -0.07197 D40 3.07634 0.00253 0.09425 -0.00184 0.09243 -3.11442 D41 1.86763 0.00159 0.07576 0.00369 0.07943 1.94706 D42 -1.18304 0.00259 0.08740 0.00024 0.08765 -1.09539 D43 -2.29818 0.00371 0.08995 0.00541 0.09536 -2.20282 D44 0.93433 0.00471 0.10160 0.00196 0.10358 1.03791 D45 0.09506 0.00075 0.00237 -0.00646 -0.00409 0.09098 D46 -3.03165 0.00083 0.00838 -0.00503 0.00335 -3.02829 D47 -1.97478 -0.00054 0.00194 -0.00312 -0.00118 -1.97595 D48 1.18170 -0.00046 0.00795 -0.00169 0.00626 1.18796 D49 2.22344 -0.00014 -0.00477 -0.00716 -0.01194 2.21150 D50 -0.90327 -0.00005 0.00123 -0.00573 -0.00450 -0.90777 D51 -3.08033 -0.00016 0.00741 -0.00235 0.00505 -3.07528 D52 -0.00772 0.00022 -0.00458 0.00373 -0.00086 -0.00858 D53 -0.02774 -0.00068 -0.00429 0.00149 -0.00277 -0.03051 D54 3.04487 -0.00030 -0.01628 0.00757 -0.00868 3.03619 D55 0.04284 0.00217 0.00816 0.00285 0.01103 0.05387 D56 3.13907 -0.00074 -0.00625 0.00151 -0.00474 3.13433 D57 -3.00878 0.00344 0.01990 -0.00053 0.01940 -2.98938 D58 0.08745 0.00053 0.00550 -0.00187 0.00363 0.09108 D59 3.12889 0.00072 0.00759 0.00294 0.01054 3.13942 D60 -0.07003 0.00020 -0.00070 0.00039 -0.00031 -0.07035 D61 0.05398 0.00039 0.01905 -0.00294 0.01612 0.07010 D62 3.13824 -0.00013 0.01075 -0.00550 0.00527 -3.13967 D63 -3.09196 -0.00019 -0.00542 -0.00380 -0.00922 -3.10118 D64 0.11341 -0.00033 0.00245 -0.00464 -0.00218 0.11122 D65 0.10780 0.00031 0.00287 -0.00119 0.00168 0.10948 D66 -2.97001 0.00017 0.01074 -0.00203 0.00871 -2.96130 D67 -0.04740 -0.00042 -0.00132 0.00065 -0.00066 -0.04806 D68 3.02726 -0.00027 -0.00957 0.00152 -0.00805 3.01921 D69 3.04560 -0.00291 -0.01792 -0.00040 -0.01828 3.02732 D70 -0.04923 -0.00007 -0.00295 0.00082 -0.00214 -0.05136 D71 0.09617 -0.00022 -0.00305 0.00103 -0.00202 0.09414 D72 -3.10991 -0.00002 0.00243 0.00269 0.00512 -3.10479 D73 -3.06008 -0.00028 -0.00891 -0.00039 -0.00930 -3.06938 D74 0.01703 -0.00008 -0.00343 0.00128 -0.00216 0.01487 D75 0.00172 0.00028 0.00336 0.00681 0.01017 0.01189 D76 3.13281 0.00021 0.00353 0.00257 0.00609 3.13890 D77 -3.12468 0.00006 0.00237 0.00078 0.00315 -3.12153 D78 0.00641 -0.00001 0.00254 -0.00347 -0.00093 0.00548 D79 -3.05283 -0.00003 0.00177 -0.00351 -0.00174 -3.05456 D80 0.08886 -0.00006 0.00096 -0.00277 -0.00181 0.08705 D81 0.09979 0.00003 0.00158 0.00096 0.00253 0.10232 D82 -3.04170 0.00001 0.00076 0.00169 0.00246 -3.03925 D83 -3.13841 -0.00002 -0.00019 0.00051 0.00032 -3.13809 D84 0.01023 0.00000 0.00092 0.00004 0.00096 0.01119 D85 0.00308 0.00001 0.00063 -0.00023 0.00040 0.00348 D86 -3.13146 0.00003 0.00173 -0.00070 0.00103 -3.13043 D87 3.13910 0.00001 -0.00009 -0.00061 -0.00070 3.13840 D88 -0.00124 -0.00000 -0.00056 -0.00018 -0.00074 -0.00198 D89 -0.00240 -0.00002 -0.00089 0.00011 -0.00077 -0.00317 D90 3.14045 -0.00003 -0.00135 0.00054 -0.00081 3.13964 D91 -0.00156 0.00001 0.00006 0.00016 0.00022 -0.00134 D92 -3.14055 0.00001 0.00040 -0.00014 0.00026 -3.14029 D93 3.13312 -0.00002 -0.00104 0.00062 -0.00042 3.13270 D94 -0.00587 -0.00001 -0.00070 0.00033 -0.00037 -0.00625 D95 -0.00067 -0.00001 -0.00050 0.00003 -0.00047 -0.00114 D96 -3.14142 0.00001 -0.00003 -0.00013 -0.00016 -3.14157 D97 3.13833 -0.00002 -0.00083 0.00032 -0.00051 3.13782 D98 -0.00242 0.00000 -0.00036 0.00016 -0.00020 -0.00261 D99 0.00135 -0.00000 0.00025 -0.00014 0.00010 0.00145 D100 -3.14142 0.00001 0.00054 -0.00018 0.00035 -3.14107 D101 -3.14110 -0.00002 -0.00023 0.00002 -0.00021 -3.14131 D102 -0.00068 -0.00000 0.00007 -0.00002 0.00004 -0.00064 D103 0.00020 0.00002 0.00045 0.00007 0.00052 0.00073 D104 3.14052 0.00002 0.00093 -0.00036 0.00056 3.14108 D105 -3.14021 0.00000 0.00016 0.00011 0.00027 -3.13993 D106 0.00011 0.00001 0.00063 -0.00032 0.00031 0.00042 Item Value Threshold Converged? Maximum Force 0.007568 0.000002 NO RMS Force 0.001513 0.000001 NO Maximum Displacement 0.380588 0.000006 NO RMS Displacement 0.064196 0.000004 NO Predicted change in Energy=-1.667898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.223954 5.324418 7.770528 2 9 0 -0.189507 7.329692 1.465825 3 9 0 3.071422 10.096478 4.817315 4 8 0 2.787857 5.880065 5.103912 5 1 0 1.840969 5.706339 5.083777 6 7 0 4.793097 6.309056 1.457320 7 7 0 4.798940 8.276622 2.568823 8 7 0 4.708628 7.240301 3.431351 9 7 0 1.929166 7.699575 8.775393 10 7 0 -0.167939 9.212549 15.905071 11 6 0 4.850273 7.664640 1.404131 12 6 0 4.692941 6.080368 2.749063 13 6 0 4.482686 7.476156 4.831657 14 6 0 2.995447 7.271540 5.191214 15 6 0 2.094512 8.044860 4.169711 16 6 0 1.299522 7.332661 3.273175 17 6 0 0.570209 8.027166 2.325038 18 6 0 0.545837 9.422348 2.296819 19 6 0 1.375860 10.088704 3.161414 20 6 0 2.157184 9.430050 4.057994 21 6 0 2.647133 7.801155 6.514383 22 6 0 2.260784 7.088828 7.635505 23 6 0 1.753734 5.488834 9.386640 24 6 0 1.653330 6.826950 9.756685 25 6 0 1.265494 7.318385 11.084953 26 6 0 1.070427 6.446768 12.159435 27 6 0 0.701507 6.930236 13.400326 28 6 0 0.523123 8.304206 13.583676 29 6 0 0.718718 9.184620 12.515906 30 6 0 1.087130 8.690973 11.279194 31 6 0 0.141926 8.807261 14.864671 32 1 0 4.939571 8.214778 0.482990 33 1 0 4.612113 5.124273 3.235206 34 1 0 1.285686 6.254267 3.249448 35 1 0 -0.166835 9.920429 1.649382 36 1 0 2.672375 8.873864 6.638625 37 1 0 1.565505 4.617912 9.990852 38 1 0 1.212291 5.382889 12.036671 39 1 0 0.552858 6.253678 14.228560 40 1 0 0.580286 10.245549 12.662076 41 1 0 1.240804 9.360438 10.446399 42 1 0 4.783809 8.494877 5.043461 43 1 0 5.072176 6.781245 5.426427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.042385 0.000000 3 F 5.675581 5.433345 0.000000 4 O 2.781649 4.919532 4.235644 0.000000 5 H 2.740652 4.455074 4.567093 0.962904 0.000000 6 N 6.886698 5.086070 5.347737 4.183617 4.714819 7 N 6.511820 5.195948 3.369259 4.026738 4.656280 8 N 5.354687 5.278542 3.571986 2.887397 3.647879 9 N 2.595770 7.619407 4.766159 4.186614 4.196284 10 N 9.327888 14.561505 11.585039 11.683630 11.551174 11 C 7.273596 5.051275 4.552798 4.596373 5.141075 12 C 5.646456 5.200559 4.799596 3.035585 3.704663 13 C 4.285884 5.760179 2.976232 2.343944 3.189747 14 C 3.322551 4.901615 2.850586 1.409581 1.947875 15 C 4.514803 3.610984 2.362811 2.457600 2.523586 16 C 5.011367 2.341736 3.628040 2.770700 2.493265 17 C 6.300244 1.342343 4.092622 4.153329 3.822526 18 C 7.040638 2.368647 3.631243 5.045215 4.822160 19 C 6.682934 3.596880 2.370020 4.845583 4.808007 20 C 5.535664 4.078946 1.362543 3.754210 3.875339 21 C 2.809129 5.810054 2.885926 2.387429 2.661726 22 C 1.769951 6.642807 4.200629 2.854448 2.932377 23 C 1.691141 8.360876 6.621588 4.423148 4.309240 24 C 2.555001 8.508064 6.090827 4.881807 4.809059 25 C 3.984967 9.728555 7.089603 6.337130 6.240512 26 C 4.674698 10.803716 8.439851 7.283620 7.155901 27 C 6.049060 11.974380 9.450380 8.618945 8.483000 28 C 6.750159 12.177841 9.303502 9.105596 8.985205 29 C 6.299644 11.241438 8.101544 8.374908 8.282176 30 C 4.993676 9.989249 6.904256 6.994840 6.918057 31 C 8.172631 13.484143 10.544828 10.528145 10.400402 32 H 8.296805 5.296865 5.081058 5.606575 6.087762 33 H 5.129572 5.572265 5.440553 2.718675 3.381606 34 H 4.710109 2.552262 4.517702 2.415695 1.993321 35 H 8.019203 2.597330 4.533553 6.081820 5.795249 36 H 3.752446 6.110048 2.229617 3.366231 3.625190 37 H 2.421269 9.116463 7.684267 5.193203 5.033879 38 H 4.384844 10.839642 8.820056 7.126902 6.988747 39 H 6.735151 12.829509 10.472908 9.401809 9.251263 40 H 7.130667 11.595293 8.232148 9.003147 8.923249 41 H 4.941287 9.317747 5.964856 6.561138 6.516928 42 H 4.903219 6.236266 2.355533 3.290094 4.054366 43 H 3.966046 6.608515 3.919797 2.476743 3.422504 6 7 8 9 10 6 N 0.000000 7 N 2.259820 0.000000 8 N 2.184296 1.351323 0.000000 9 N 7.980591 6.862222 6.041120 0.000000 10 N 15.549265 14.261885 13.537517 7.584144 0.000000 11 C 1.357831 1.316687 2.075993 7.929034 15.422572 12 C 1.315649 2.206186 1.345811 6.824729 14.370777 13 C 3.583941 2.420988 1.437893 4.703555 12.135232 14 C 4.254396 3.337621 2.456234 3.763842 11.338485 15 C 4.201481 3.151268 2.833037 4.621565 12.008366 16 C 4.068189 3.692303 3.414023 5.550268 12.855046 17 C 4.640863 4.243091 4.355410 6.600087 13.651640 18 C 5.332594 4.413112 4.835010 6.844959 13.628573 19 C 5.372819 3.918198 4.392449 6.126242 12.866691 20 C 4.842741 3.244518 3.420168 5.029949 12.075046 21 C 5.692574 4.519268 3.750921 2.374439 9.904629 22 C 6.722397 5.790022 4.867216 1.335038 8.876633 23 C 8.531390 7.970425 6.874919 2.300387 7.749117 24 C 8.888521 7.978833 7.036729 1.341825 6.841838 25 C 10.303109 9.269732 8.392789 2.433072 5.373650 26 C 11.331924 10.451317 9.489239 3.709273 4.817974 27 C 12.639714 11.658610 10.748657 4.846549 3.498376 28 C 13.010066 11.815683 11.032681 5.046001 2.586799 29 C 12.131025 10.789678 10.110831 4.202617 3.503338 30 C 10.764615 9.477330 8.764037 2.821510 4.821408 31 C 14.409423 13.158922 12.410920 6.442088 1.158752 32 H 2.145355 2.091483 3.113804 8.836963 16.276449 33 H 2.144142 3.227426 2.127290 6.672635 14.145260 34 H 3.939118 4.110489 3.566774 5.747960 13.077815 35 H 6.138390 5.310969 5.841973 7.752770 14.273254 36 H 6.158053 4.630579 4.135391 2.548939 9.697892 37 H 9.278927 8.884131 7.731960 3.332603 7.687230 38 H 11.207257 10.529857 9.472374 4.064096 5.615679 39 H 13.456867 12.572629 11.611355 5.807054 3.476370 40 H 12.601203 11.115191 10.548981 4.838157 3.484816 41 H 10.135742 8.711555 8.107508 2.454499 5.639461 42 H 4.199799 2.484291 2.044142 4.765375 11.958654 43 H 4.006827 3.236776 2.079238 4.683739 11.965451 11 12 13 14 15 11 C 0.000000 12 C 2.084110 0.000000 13 C 3.452330 2.515875 0.000000 14 C 4.235199 3.203822 1.543706 0.000000 15 C 3.922655 3.553774 2.542631 1.566262 0.000000 16 C 4.026335 3.654891 3.547110 2.561010 1.393920 17 C 4.392999 4.578945 4.679126 3.829845 2.393037 18 C 4.734406 5.345262 5.070685 4.359367 2.793490 19 C 4.586467 5.219178 4.389474 3.831391 2.389648 20 C 4.172816 4.400424 3.134361 2.577991 1.391100 21 C 5.566609 4.617799 2.511263 1.467171 2.421212 22 C 6.772521 5.550648 3.598393 2.558842 3.599079 23 C 8.834203 7.283288 5.669612 4.724563 5.819429 24 C 8.982612 7.674853 5.716871 4.779379 5.735174 25 C 10.329030 9.097645 7.034126 6.142564 7.002543 26 C 11.465035 10.090191 8.148587 7.276129 8.212085 27 C 12.714571 11.406280 9.381760 8.530426 9.401442 28 C 12.941197 11.820392 9.641661 8.809778 9.547736 29 C 11.952056 10.991909 8.725479 7.905346 8.535270 30 C 10.617508 9.621864 7.387578 6.536051 7.209510 31 C 14.305952 13.226323 11.012511 10.201803 10.898441 32 H 1.076627 3.122759 4.434548 5.180414 4.659952 33 H 3.140545 1.075632 2.845481 3.324205 3.967550 34 H 4.254483 3.448189 3.770571 2.780032 2.169633 35 H 5.506370 6.290691 6.141612 5.437023 3.870853 36 H 5.797016 5.197595 2.914780 2.183303 2.667716 37 H 9.685248 8.022664 6.580030 5.667716 6.775655 38 H 11.467005 9.942889 8.184709 7.321675 8.351854 39 H 13.598698 12.204473 10.258644 9.416789 10.332738 40 H 12.314025 11.512188 9.176803 8.395922 8.902593 41 H 9.882642 9.051248 6.751714 5.921084 6.469650 42 H 3.733422 3.332023 1.083203 2.171779 2.863263 43 H 4.124136 2.793443 1.088188 2.146747 3.470238 16 17 18 19 20 16 C 0.000000 17 C 1.383183 0.000000 18 C 2.426541 1.395680 0.000000 19 C 2.759364 2.366123 1.371311 0.000000 20 C 2.398034 2.736733 2.387098 1.359466 0.000000 21 C 3.541323 4.681378 4.983127 4.253400 2.987841 22 C 4.473634 5.651511 6.073543 5.458923 4.276756 23 C 6.401599 7.596716 8.197385 7.749519 6.640063 24 C 6.512820 7.605461 7.975727 7.362990 6.285306 25 C 7.811866 8.816003 9.065091 8.394601 7.391374 26 C 8.933248 9.973126 10.315060 9.711919 8.701400 27 C 10.152771 11.130252 11.380805 10.736200 9.779941 28 C 10.385236 11.262144 11.342129 10.608258 9.730175 29 C 9.444319 10.257463 10.223314 9.421026 8.582873 30 C 8.123206 8.993596 9.028343 8.242292 7.337369 31 C 11.742114 12.571172 12.589375 11.837690 11.010604 32 H 4.670463 4.745488 4.904396 4.835865 4.690333 33 H 3.981417 5.058871 5.990711 5.926580 5.024279 34 H 1.078744 2.123584 3.389928 3.836507 3.390996 35 H 3.388724 2.141072 1.084049 2.166672 3.382743 36 H 3.947947 4.872681 4.865622 3.904841 2.689688 37 H 7.250365 8.448569 9.128005 8.752528 7.661956 38 H 8.978200 10.085647 10.565325 10.046971 8.996200 39 H 11.033684 12.034924 12.345321 11.741656 10.775139 40 H 9.856656 10.572401 10.397952 9.535204 8.785321 41 H 7.454560 8.257349 8.179393 7.322542 6.454171 42 H 4.077367 5.036169 5.134652 4.206721 2.957170 43 H 4.378753 5.607017 6.103902 5.452736 4.169648 21 22 23 24 25 21 C 0.000000 22 C 1.383326 0.000000 23 C 3.794055 2.425604 0.000000 24 C 3.528348 2.221933 1.391966 0.000000 25 C 4.799178 3.597498 2.543600 1.468408 0.000000 26 C 6.015562 4.721773 3.012132 2.501504 1.397239 27 C 7.208341 5.974083 4.392550 3.767328 2.414476 28 C 7.398607 6.314851 5.201522 4.255057 2.786857 29 C 6.453762 5.530699 4.952010 3.747721 2.414420 30 C 5.092035 4.149796 3.778865 2.472488 1.397691 31 C 8.775855 7.726798 6.604446 5.683089 4.214905 32 H 6.465606 7.720242 9.841510 9.936139 11.256287 33 H 4.666889 5.361983 6.792893 7.360924 8.810932 34 H 3.860854 4.569989 6.202426 6.542726 7.907459 35 H 6.006494 7.053011 9.121009 8.866283 9.892028 36 H 1.080175 2.085553 4.455774 3.866601 4.916164 37 H 4.836196 3.483748 1.076572 2.223151 2.929099 38 H 6.196971 4.835269 2.706851 2.734623 2.157485 39 H 8.141818 6.861695 5.046908 4.640835 3.394659 40 H 6.931165 6.168904 5.893369 4.612975 3.394866 41 H 4.457564 3.755223 4.046665 2.657902 2.139706 42 H 2.685190 3.880892 6.089405 5.898843 7.089591 43 H 2.846876 3.588671 5.325944 5.517402 6.840926 26 27 28 29 30 26 C 0.000000 27 C 1.381902 0.000000 28 C 2.403763 1.397581 0.000000 29 C 2.783272 2.421724 1.397683 0.000000 30 C 2.410717 2.783541 2.403815 1.381619 0.000000 31 C 3.708415 2.445539 1.428049 2.447812 3.709794 32 H 12.427209 13.655359 13.825375 12.788561 11.472842 33 H 9.691976 11.040110 11.572495 10.852482 9.479062 34 H 8.914666 10.190119 10.563144 9.735280 8.393676 35 H 11.138149 12.156479 12.062984 10.927350 9.788631 36 H 6.239902 7.306341 7.292292 6.201273 4.907274 37 H 2.879683 4.209258 5.252019 5.286566 4.298662 38 H 1.080294 2.124791 3.376725 3.863475 3.396006 39 H 2.141597 1.079721 2.149749 3.398693 3.863238 40 H 3.863110 3.398678 2.149750 1.079860 2.141485 41 H 3.384227 3.862953 3.387211 2.141576 1.079512 42 H 8.283782 9.431357 9.545945 8.534527 7.251776 43 H 7.839596 9.094395 9.463298 8.659650 7.333658 31 32 33 34 35 31 C 0.000000 32 H 15.172382 0.000000 33 H 12.991976 4.151282 0.000000 34 H 11.947358 4.984753 3.513148 0.000000 35 H 13.265683 5.508639 6.953870 4.255675 0.000000 36 H 8.606709 6.592907 5.422664 4.502412 5.835149 37 H 6.582654 10.710799 7.428121 6.942801 10.034830 38 H 4.568325 12.465944 9.438827 8.830627 11.418714 39 H 2.663510 14.561245 11.773145 11.003542 13.122452 40 H 2.666881 13.094180 11.460758 10.248194 11.042795 41 H 4.586356 10.689385 9.017324 7.838776 8.926508 42 H 10.867420 4.571720 3.828870 4.525006 6.169348 43 H 10.839398 5.148804 2.785438 4.399369 7.181072 36 37 38 39 40 36 H 0.000000 37 H 5.529531 0.000000 38 H 6.592241 2.212538 0.000000 39 H 8.304507 4.653961 2.448981 0.000000 40 H 6.522294 6.306853 4.943280 4.288316 0.000000 41 H 4.096986 4.775406 4.283768 4.942668 2.475668 42 H 2.673263 7.061517 8.446608 10.358087 8.875683 43 H 3.406982 6.149043 7.781351 9.908587 9.194188 41 42 43 41 H 0.000000 42 H 6.518728 0.000000 43 H 6.821420 1.779426 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3389170 0.0583474 0.0557444 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.6260174946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.5907088250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.83D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.041826 -0.022929 0.015024 Rot= 0.999999 0.000446 -0.000079 -0.001561 Ang= 0.19 deg. B after Tr= 0.015498 -0.017616 0.009981 Rot= 1.000000 0.000517 -0.000268 -0.000532 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3280 1779. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3231 1774. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78908095 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000220115 -0.000174421 -0.000183092 2 9 0.000071165 0.000269457 0.000237667 3 9 0.000123124 -0.000930745 0.000253246 4 8 0.001868558 -0.000293879 -0.000645264 5 1 -0.001598476 -0.000003738 -0.000153794 6 7 -0.000185289 0.000248499 0.000291986 7 7 -0.000169769 -0.000204707 0.000005943 8 7 0.000360433 0.000003006 0.000589758 9 7 -0.000140334 -0.000291927 0.000275730 10 7 0.000062209 -0.000016370 -0.000181901 11 6 0.000179793 -0.000456628 -0.000029543 12 6 0.000178208 0.000371331 -0.000423975 13 6 -0.000480423 0.000382114 -0.000720893 14 6 -0.000009245 0.000397513 -0.000249408 15 6 0.000240256 0.000237827 0.000661930 16 6 -0.000280561 0.000166620 0.000172144 17 6 -0.000123203 -0.000047944 -0.000372609 18 6 0.000266987 -0.000245717 0.000051899 19 6 -0.000291208 -0.000394943 -0.000113522 20 6 0.000348392 -0.000009287 0.000293789 21 6 -0.000010353 0.000232144 0.000074339 22 6 0.000249910 0.000253144 -0.000132450 23 6 0.000183113 0.000239555 0.000384286 24 6 -0.000252580 0.000047336 -0.000075947 25 6 0.000040728 -0.000157515 -0.000106865 26 6 -0.000049228 0.000503491 -0.000028683 27 6 0.000054784 0.000311730 -0.000336251 28 6 -0.000058612 0.000142218 0.000198910 29 6 0.000055808 -0.000541121 0.000002694 30 6 0.000021994 -0.000208050 0.000043252 31 6 -0.000111839 -0.000001132 0.000354660 32 1 0.000003437 0.000098105 -0.000222595 33 1 -0.000164509 -0.000371597 0.000161386 34 1 0.000014511 -0.000153581 -0.000289810 35 1 -0.000141463 0.000075101 -0.000093301 36 1 -0.000008410 0.000351072 -0.000153121 37 1 -0.000043603 -0.000127909 0.000249199 38 1 0.000078962 -0.000306090 -0.000107529 39 1 -0.000053537 -0.000074372 0.000257167 40 1 -0.000050472 0.000212250 0.000122438 41 1 0.000070281 0.000050404 -0.000247799 42 1 -0.000030208 0.000610715 -0.000047535 43 1 0.000000786 -0.000191954 0.000233463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868558 RMS 0.000339075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041931 RMS 0.000332261 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.55D-05 DEPred=-1.67D-04 R= 9.31D-02 Trust test= 9.31D-02 RLast= 1.36D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00991 0.01176 0.01189 0.01218 Eigenvalues --- 0.01474 0.01563 0.01623 0.01675 0.01711 Eigenvalues --- 0.01716 0.01763 0.01841 0.01876 0.01993 Eigenvalues --- 0.02088 0.02122 0.02123 0.02134 0.02184 Eigenvalues --- 0.02192 0.02226 0.02226 0.02230 0.02253 Eigenvalues --- 0.02256 0.02259 0.02267 0.02284 0.02289 Eigenvalues --- 0.02335 0.02359 0.02496 0.02510 0.02553 Eigenvalues --- 0.02584 0.03481 0.04637 0.05519 0.06605 Eigenvalues --- 0.06897 0.07989 0.09285 0.11951 0.12759 Eigenvalues --- 0.15970 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16021 0.16155 Eigenvalues --- 0.16483 0.17251 0.19931 0.22005 0.22081 Eigenvalues --- 0.22219 0.22981 0.23459 0.23582 0.23677 Eigenvalues --- 0.23764 0.24078 0.24549 0.24880 0.24947 Eigenvalues --- 0.24957 0.24995 0.24998 0.25000 0.25275 Eigenvalues --- 0.26473 0.26968 0.27973 0.28461 0.34727 Eigenvalues --- 0.34900 0.35343 0.35460 0.35616 0.35800 Eigenvalues --- 0.35875 0.35903 0.35953 0.35990 0.36036 Eigenvalues --- 0.36230 0.36312 0.36333 0.36813 0.39019 Eigenvalues --- 0.40094 0.41282 0.42158 0.42372 0.42918 Eigenvalues --- 0.44367 0.44423 0.45143 0.46075 0.46164 Eigenvalues --- 0.46819 0.47256 0.47286 0.47615 0.48807 Eigenvalues --- 0.48910 0.49739 0.52203 0.52227 0.52681 Eigenvalues --- 0.54211 0.54374 0.55702 0.56605 0.57448 Eigenvalues --- 0.60568 0.63873 1.28780 RFO step: Lambda=-5.28637647D-05 EMin= 3.69290234D-03 Quartic linear search produced a step of -0.45948. Iteration 1 RMS(Cart)= 0.03318486 RMS(Int)= 0.00033756 Iteration 2 RMS(Cart)= 0.00072120 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34472 0.00029 0.00180 -0.00182 -0.00001 3.34471 R2 3.19579 0.00046 0.00231 -0.00208 0.00023 3.19602 R3 2.53666 -0.00033 -0.00152 0.00156 0.00004 2.53670 R4 2.57483 -0.00023 -0.00269 0.00321 0.00052 2.57535 R5 1.81962 0.00158 0.00166 -0.00034 0.00132 1.82094 R6 2.66372 0.00030 0.00195 -0.00232 -0.00037 2.66335 R7 2.56593 -0.00032 -0.00003 -0.00032 -0.00034 2.56558 R8 2.48622 -0.00026 -0.00048 0.00009 -0.00039 2.48582 R9 2.55363 -0.00006 0.00086 -0.00134 -0.00048 2.55315 R10 2.48818 0.00020 -0.00022 0.00042 0.00019 2.48837 R11 2.54321 0.00007 0.00044 -0.00024 0.00020 2.54341 R12 2.71722 -0.00028 -0.00064 0.00039 -0.00025 2.71697 R13 2.52286 0.00025 -0.00093 0.00141 0.00048 2.52334 R14 2.53568 -0.00006 0.00088 -0.00116 -0.00029 2.53539 R15 2.18972 -0.00019 -0.00006 -0.00000 -0.00007 2.18966 R16 2.03453 0.00024 0.00035 -0.00010 0.00025 2.03478 R17 2.03265 0.00042 0.00047 0.00001 0.00048 2.03313 R18 2.91718 -0.00019 -0.00076 0.00078 0.00002 2.91720 R19 2.04696 0.00056 0.00068 -0.00017 0.00052 2.04747 R20 2.05638 0.00025 0.00043 -0.00001 0.00041 2.05679 R21 2.95981 -0.00116 -0.00053 -0.00123 -0.00176 2.95805 R22 2.77255 0.00057 0.00011 0.00058 0.00069 2.77324 R23 2.63413 0.00030 -0.00001 0.00044 0.00043 2.63456 R24 2.62880 -0.00134 -0.00030 -0.00087 -0.00117 2.62763 R25 2.61384 0.00013 0.00028 -0.00021 0.00008 2.61391 R26 2.03853 0.00016 0.00033 -0.00014 0.00019 2.03872 R27 2.63745 -0.00018 0.00091 -0.00149 -0.00058 2.63687 R28 2.59140 -0.00004 -0.00208 0.00252 0.00043 2.59184 R29 2.04856 0.00018 0.00012 0.00016 0.00028 2.04884 R30 2.56902 0.00002 -0.00104 0.00131 0.00027 2.56929 R31 2.61411 0.00052 0.00087 -0.00060 0.00027 2.61437 R32 2.04123 0.00033 0.00027 0.00008 0.00035 2.04159 R33 2.63043 -0.00022 -0.00152 0.00165 0.00013 2.63057 R34 2.03443 0.00025 0.00024 0.00012 0.00036 2.03479 R35 2.77489 -0.00008 -0.00007 -0.00002 -0.00009 2.77480 R36 2.64040 -0.00015 -0.00009 -0.00008 -0.00016 2.64023 R37 2.64125 -0.00018 0.00009 -0.00039 -0.00030 2.64095 R38 2.61142 0.00016 -0.00017 0.00047 0.00030 2.61172 R39 2.04146 0.00033 0.00046 -0.00003 0.00043 2.04189 R40 2.64105 -0.00014 0.00009 -0.00032 -0.00024 2.64081 R41 2.04038 0.00025 0.00036 -0.00002 0.00034 2.04072 R42 2.64124 -0.00007 -0.00001 -0.00009 -0.00010 2.64114 R43 2.69862 0.00016 -0.00010 0.00038 0.00028 2.69891 R44 2.61088 0.00025 -0.00005 0.00042 0.00037 2.61125 R45 2.04064 0.00023 0.00037 -0.00007 0.00030 2.04094 R46 2.03998 0.00023 0.00024 0.00011 0.00035 2.04033 A1 1.55257 0.00015 -0.00042 0.00086 0.00044 1.55301 A2 1.90098 -0.00051 -0.00240 0.00109 -0.00132 1.89966 A3 1.78769 0.00010 0.00105 -0.00187 -0.00082 1.78687 A4 1.78315 0.00004 0.00115 -0.00197 -0.00082 1.78233 A5 1.91576 -0.00017 -0.00104 0.00123 0.00020 1.91596 A6 2.10170 0.00057 0.00013 0.00025 0.00039 2.10208 A7 2.25656 -0.00041 0.00036 -0.00100 -0.00063 2.25592 A8 1.95839 0.00037 0.00032 0.00039 0.00071 1.95911 A9 2.01277 -0.00007 -0.00119 0.00225 0.00105 2.01383 A10 2.14974 0.00001 0.00043 -0.00099 -0.00057 2.14918 A11 2.12063 0.00006 0.00077 -0.00125 -0.00047 2.12016 A12 1.92523 0.00010 0.00002 0.00037 0.00039 1.92562 A13 2.21927 -0.00007 0.00001 -0.00053 -0.00052 2.21875 A14 2.13868 -0.00003 -0.00003 0.00016 0.00014 2.13881 A15 1.93529 0.00016 0.00016 0.00030 0.00046 1.93575 A16 1.87654 0.00020 0.00112 -0.00020 0.00092 1.87747 A17 1.92028 -0.00022 -0.00039 -0.00103 -0.00142 1.91886 A18 1.92510 -0.00005 0.00023 0.00015 0.00038 1.92549 A19 1.88594 -0.00020 -0.00098 -0.00002 -0.00101 1.88493 A20 1.92103 0.00012 -0.00015 0.00081 0.00066 1.92169 A21 1.83206 -0.00021 -0.00026 0.00054 0.00028 1.83235 A22 1.94152 0.00009 -0.00072 0.00129 0.00057 1.94209 A23 1.95760 0.00061 0.00146 0.00027 0.00173 1.95934 A24 1.91434 0.00009 -0.00138 0.00109 -0.00029 1.91404 A25 1.97244 -0.00006 0.00125 -0.00164 -0.00039 1.97205 A26 1.84772 -0.00051 -0.00043 -0.00144 -0.00187 1.84585 A27 2.08894 0.00168 0.00137 0.00107 0.00244 2.09138 A28 2.11542 -0.00204 -0.00308 0.00060 -0.00248 2.11294 A29 2.07465 0.00036 0.00148 -0.00142 0.00007 2.07472 A30 2.07722 -0.00029 0.00071 -0.00122 -0.00051 2.07672 A31 2.13203 0.00036 -0.00036 0.00135 0.00100 2.13302 A32 2.07157 -0.00007 -0.00061 0.00002 -0.00059 2.07098 A33 2.06722 0.00018 0.00078 -0.00064 0.00014 2.06736 A34 2.09045 -0.00010 0.00024 -0.00065 -0.00041 2.09004 A35 2.12350 -0.00009 -0.00099 0.00115 0.00016 2.12366 A36 2.05154 0.00001 -0.00252 0.00321 0.00069 2.05223 A37 2.07471 -0.00001 0.00142 -0.00191 -0.00049 2.07422 A38 2.15461 -0.00000 0.00102 -0.00133 -0.00031 2.15430 A39 2.12734 -0.00001 0.00586 -0.00719 -0.00133 2.12601 A40 2.06292 -0.00123 0.00084 -0.00290 -0.00206 2.06086 A41 2.11320 0.00121 0.00381 -0.00275 0.00107 2.11427 A42 2.10541 0.00002 -0.00470 0.00571 0.00101 2.10641 A43 2.22854 0.00078 0.00129 -0.00051 0.00077 2.22931 A44 2.04504 -0.00057 -0.00019 -0.00083 -0.00102 2.04402 A45 2.00941 -0.00020 -0.00110 0.00132 0.00023 2.00964 A46 1.96681 -0.00044 -0.00021 -0.00056 -0.00077 1.96604 A47 2.19071 0.00054 0.00043 0.00016 0.00058 2.19129 A48 2.12444 -0.00009 -0.00023 0.00048 0.00024 2.12468 A49 1.94719 -0.00011 -0.00021 0.00001 -0.00020 1.94699 A50 2.10169 0.00018 0.00046 -0.00001 0.00045 2.10214 A51 2.23428 -0.00008 -0.00027 0.00001 -0.00026 2.23402 A52 1.99976 0.00002 0.00053 -0.00072 -0.00018 1.99957 A53 2.09228 0.00002 -0.00075 0.00093 0.00018 2.09246 A54 2.19106 -0.00004 0.00024 -0.00022 0.00002 2.19108 A55 2.12200 0.00014 0.00031 0.00011 0.00043 2.12243 A56 2.08068 -0.00001 0.00016 -0.00031 -0.00015 2.08053 A57 2.08051 -0.00014 -0.00047 0.00020 -0.00027 2.08023 A58 2.10547 0.00011 0.00032 -0.00014 0.00019 2.10566 A59 2.10437 -0.00014 -0.00048 0.00016 -0.00032 2.10405 A60 2.07332 0.00002 0.00015 -0.00002 0.00013 2.07345 A61 2.08958 0.00013 0.00034 -0.00011 0.00024 2.08982 A62 2.10173 0.00004 0.00010 0.00015 0.00025 2.10198 A63 2.09187 -0.00017 -0.00045 -0.00004 -0.00049 2.09138 A64 2.09576 -0.00029 -0.00079 0.00024 -0.00055 2.09521 A65 2.09217 0.00009 0.00028 -0.00008 0.00019 2.09236 A66 2.09526 0.00020 0.00051 -0.00016 0.00035 2.09561 A67 2.08988 0.00020 0.00058 -0.00017 0.00041 2.09028 A68 2.09153 -0.00020 -0.00057 0.00005 -0.00052 2.09101 A69 2.10178 -0.00000 -0.00000 0.00011 0.00011 2.10189 A70 2.10517 -0.00001 0.00002 -0.00003 -0.00001 2.10516 A71 2.07560 -0.00012 -0.00051 0.00016 -0.00035 2.07525 A72 2.10241 0.00013 0.00049 -0.00013 0.00036 2.10277 A73 3.13895 0.00011 0.00082 0.00147 0.00229 3.14124 A74 3.14100 0.00002 0.00021 0.00027 0.00047 3.14147 D1 0.00056 -0.00014 -0.00301 0.00113 -0.00188 -0.00132 D2 3.08930 -0.00012 -0.00327 0.00260 -0.00067 3.08863 D3 -0.00672 0.00015 0.00316 -0.00140 0.00177 -0.00495 D4 3.12740 0.00006 0.00071 0.00036 0.00107 3.12848 D5 -2.87960 0.00012 0.00122 0.00085 0.00207 -2.87753 D6 -0.81043 0.00015 -0.00094 0.00313 0.00219 -0.80825 D7 1.25538 -0.00003 -0.00100 0.00235 0.00135 1.25673 D8 0.00563 -0.00012 -0.00103 -0.00031 -0.00133 0.00430 D9 3.13869 0.00001 -0.00025 0.00078 0.00053 3.13922 D10 -0.01431 0.00007 0.00032 0.00036 0.00068 -0.01363 D11 3.13131 -0.00005 -0.00077 -0.00023 -0.00100 3.13030 D12 -0.01388 -0.00006 -0.00097 0.00011 -0.00086 -0.01474 D13 -3.02333 0.00005 0.00277 -0.00327 -0.00050 -3.02383 D14 0.00509 0.00011 0.00126 0.00012 0.00138 0.00647 D15 -3.12813 -0.00001 0.00049 -0.00094 -0.00044 -3.12857 D16 0.01871 -0.00001 0.00040 -0.00028 0.00012 0.01883 D17 -3.12668 0.00010 0.00144 0.00027 0.00171 -3.12497 D18 3.01297 -0.00003 -0.00381 0.00363 -0.00017 3.01280 D19 -0.13242 0.00008 -0.00277 0.00419 0.00141 -0.13101 D20 1.73816 0.00015 -0.00268 0.00469 0.00201 1.74017 D21 -0.36761 -0.00000 -0.00377 0.00445 0.00068 -0.36693 D22 -2.45968 -0.00014 -0.00405 0.00419 0.00014 -2.45954 D23 -1.24253 0.00023 0.00200 0.00036 0.00236 -1.24017 D24 2.93488 0.00008 0.00091 0.00012 0.00103 2.93591 D25 0.84282 -0.00006 0.00063 -0.00014 0.00048 0.84330 D26 0.00601 0.00010 0.00198 -0.00052 0.00146 0.00747 D27 -3.08500 0.00005 0.00221 -0.00192 0.00029 -3.08472 D28 -0.01147 0.00001 0.00048 -0.00057 -0.00009 -0.01156 D29 -3.13938 -0.00007 -0.00137 0.00021 -0.00116 -3.14054 D30 1.24233 -0.00064 -0.02088 -0.02143 -0.04231 1.20002 D31 -0.84508 -0.00068 -0.01919 -0.02380 -0.04299 -0.88807 D32 -2.90223 -0.00005 -0.01851 -0.02170 -0.04021 -2.94243 D33 -2.96411 -0.00033 -0.01923 -0.02139 -0.04062 -3.00473 D34 1.23167 -0.00037 -0.01754 -0.02376 -0.04130 1.19037 D35 -0.82547 0.00026 -0.01686 -0.02166 -0.03851 -0.86399 D36 -0.86349 -0.00033 -0.01988 -0.02033 -0.04020 -0.90369 D37 -2.95090 -0.00037 -0.01819 -0.02270 -0.04088 -2.99178 D38 1.27515 0.00025 -0.01750 -0.02059 -0.03810 1.23705 D39 -0.07197 0.00020 0.00661 -0.00497 0.00164 -0.07033 D40 -3.11442 0.00020 0.00922 -0.00792 0.00131 -3.11311 D41 1.94706 0.00006 0.00505 -0.00291 0.00214 1.94920 D42 -1.09539 0.00006 0.00766 -0.00585 0.00181 -1.09358 D43 -2.20282 -0.00027 0.00552 -0.00513 0.00039 -2.20243 D44 1.03791 -0.00027 0.00813 -0.00807 0.00006 1.03797 D45 0.09098 0.00002 0.00318 -0.00377 -0.00059 0.09039 D46 -3.02829 0.00002 0.00305 -0.00266 0.00040 -3.02790 D47 -1.97595 -0.00011 0.00160 -0.00351 -0.00191 -1.97786 D48 1.18796 -0.00011 0.00148 -0.00240 -0.00092 1.18704 D49 2.21150 0.00016 0.00287 -0.00297 -0.00010 2.21140 D50 -0.90777 0.00016 0.00275 -0.00186 0.00088 -0.90689 D51 -3.07528 0.00014 0.00174 -0.00092 0.00082 -3.07447 D52 -0.00858 0.00002 -0.00212 0.00145 -0.00067 -0.00925 D53 -0.03051 -0.00000 -0.00108 0.00207 0.00099 -0.02952 D54 3.03619 -0.00012 -0.00494 0.00444 -0.00050 3.03569 D55 0.05387 0.00002 -0.00059 0.00014 -0.00046 0.05341 D56 3.13433 0.00007 -0.00125 0.00104 -0.00021 3.13411 D57 -2.98938 -0.00005 0.00200 -0.00292 -0.00092 -2.99029 D58 0.09108 -0.00001 0.00135 -0.00202 -0.00068 0.09040 D59 3.13942 0.00004 -0.00068 0.00241 0.00174 3.14116 D60 -0.07035 0.00001 -0.00024 -0.00004 -0.00028 -0.07063 D61 0.07010 0.00014 0.00304 0.00006 0.00310 0.07320 D62 -3.13967 0.00011 0.00348 -0.00239 0.00109 -3.13858 D63 -3.10118 -0.00005 0.00126 -0.00395 -0.00268 -3.10386 D64 0.11122 -0.00001 0.00235 -0.00348 -0.00113 0.11010 D65 0.10948 -0.00003 0.00080 -0.00147 -0.00066 0.10882 D66 -2.96130 0.00001 0.00189 -0.00100 0.00089 -2.96041 D67 -0.04806 0.00001 -0.00042 0.00139 0.00097 -0.04709 D68 3.01921 -0.00004 -0.00155 0.00089 -0.00067 3.01854 D69 3.02732 -0.00004 -0.00143 0.00124 -0.00019 3.02713 D70 -0.05136 0.00000 -0.00063 0.00031 -0.00033 -0.05169 D71 0.09414 -0.00003 -0.00074 0.00029 -0.00045 0.09369 D72 -3.10479 -0.00001 -0.00102 0.00186 0.00084 -3.10395 D73 -3.06938 -0.00004 -0.00061 -0.00082 -0.00144 -3.07082 D74 0.01487 -0.00001 -0.00089 0.00075 -0.00015 0.01473 D75 0.01189 -0.00012 -0.00283 0.00145 -0.00138 0.01051 D76 3.13890 -0.00004 -0.00086 0.00062 -0.00024 3.13865 D77 -3.12153 -0.00004 -0.00015 -0.00048 -0.00062 -3.12215 D78 0.00548 0.00005 0.00182 -0.00130 0.00052 0.00599 D79 -3.05456 0.00005 0.00177 -0.00133 0.00044 -3.05413 D80 0.08705 0.00003 0.00136 -0.00128 0.00008 0.08713 D81 0.10232 -0.00004 -0.00030 -0.00045 -0.00075 0.10157 D82 -3.03925 -0.00006 -0.00071 -0.00040 -0.00111 -3.04036 D83 -3.13809 -0.00002 -0.00025 0.00004 -0.00021 -3.13830 D84 0.01119 -0.00001 0.00006 -0.00012 -0.00006 0.01113 D85 0.00348 0.00001 0.00016 -0.00002 0.00014 0.00362 D86 -3.13043 0.00002 0.00047 -0.00018 0.00030 -3.13013 D87 3.13840 0.00002 0.00027 -0.00010 0.00017 3.13857 D88 -0.00198 0.00001 0.00003 0.00008 0.00011 -0.00186 D89 -0.00317 -0.00001 -0.00013 -0.00005 -0.00018 -0.00335 D90 3.13964 -0.00001 -0.00037 0.00013 -0.00024 3.13940 D91 -0.00134 -0.00000 -0.00007 0.00005 -0.00001 -0.00135 D92 -3.14029 0.00000 0.00010 -0.00003 0.00007 -3.14022 D93 3.13270 -0.00001 -0.00038 0.00021 -0.00017 3.13253 D94 -0.00625 -0.00001 -0.00021 0.00013 -0.00008 -0.00633 D95 -0.00114 -0.00000 -0.00006 -0.00002 -0.00008 -0.00123 D96 -3.14157 0.00001 0.00006 0.00002 0.00007 -3.14150 D97 3.13782 -0.00001 -0.00022 0.00006 -0.00017 3.13765 D98 -0.00261 -0.00000 -0.00011 0.00010 -0.00001 -0.00262 D99 0.00145 0.00000 0.00009 -0.00004 0.00005 0.00150 D100 -3.14107 0.00001 0.00013 0.00000 0.00013 -3.14093 D101 -3.14131 -0.00001 -0.00003 -0.00008 -0.00011 -3.14142 D102 -0.00064 -0.00000 0.00002 -0.00004 -0.00002 -0.00066 D103 0.00073 0.00000 0.00001 0.00008 0.00009 0.00081 D104 3.14108 0.00001 0.00025 -0.00011 0.00014 3.14123 D105 -3.13993 -0.00000 -0.00004 0.00003 -0.00000 -3.13994 D106 0.00042 0.00000 0.00020 -0.00015 0.00005 0.00048 Item Value Threshold Converged? Maximum Force 0.002042 0.000002 NO RMS Force 0.000332 0.000001 NO Maximum Displacement 0.216647 0.000006 NO RMS Displacement 0.033224 0.000004 NO Predicted change in Energy=-6.507328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233192 5.334012 7.760548 2 9 0 -0.202378 7.359993 1.466096 3 9 0 3.056431 10.114211 4.829665 4 8 0 2.794971 5.901089 5.090334 5 1 0 1.848391 5.722071 5.068780 6 7 0 4.824157 6.228691 1.495129 7 7 0 4.794716 8.235219 2.535733 8 7 0 4.715337 7.229158 3.434022 9 7 0 1.925645 7.704534 8.771344 10 7 0 -0.170064 9.193065 15.906695 11 6 0 4.862352 7.582056 1.394357 12 6 0 4.720513 6.045379 2.793606 13 6 0 4.478136 7.510606 4.823867 14 6 0 2.992904 7.293335 5.184338 15 6 0 2.085921 8.065759 4.168955 16 6 0 1.291578 7.356000 3.269563 17 6 0 0.558385 8.054176 2.327074 18 6 0 0.529269 9.449110 2.307660 19 6 0 1.357725 10.113768 3.175424 20 6 0 2.142765 9.451268 4.066125 21 6 0 2.642341 7.816475 6.509889 22 6 0 2.260865 7.098881 7.629494 23 6 0 1.764791 5.491630 9.377991 24 6 0 1.655936 6.828347 9.750955 25 6 0 1.266937 7.314451 11.080793 26 6 0 1.078497 6.439798 12.153876 27 6 0 0.708534 6.918647 13.396423 28 6 0 0.522342 8.291003 13.583122 29 6 0 0.711424 9.174344 12.516667 30 6 0 1.080997 8.685417 11.278210 31 6 0 0.140135 8.789236 14.865867 32 1 0 4.948208 8.100133 0.454339 33 1 0 4.649826 5.105923 3.313180 34 1 0 1.281665 6.277667 3.237823 35 1 0 -0.187007 9.948426 1.664918 36 1 0 2.660752 8.889233 6.636512 37 1 0 1.582906 4.618234 9.980916 38 1 0 1.226604 5.376827 12.028622 39 1 0 0.565036 6.239665 14.223816 40 1 0 0.567065 10.234278 12.665457 41 1 0 1.229837 9.357361 10.446294 42 1 0 4.761732 8.541031 5.001966 43 1 0 5.075632 6.845495 5.444556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046754 0.000000 3 F 5.667283 5.433153 0.000000 4 O 2.786972 4.924186 4.229268 0.000000 5 H 2.746685 4.457328 4.561516 0.963601 0.000000 6 N 6.838788 5.152353 5.416756 4.141306 4.677908 7 N 6.502084 5.184698 3.437204 3.996640 4.627426 8 N 5.335865 5.298469 3.608783 2.862681 3.628102 9 N 2.595317 7.616682 4.756264 4.190224 4.200607 10 N 9.328860 14.556514 11.574081 11.688550 11.557783 11 C 7.245313 5.070104 4.634059 4.556310 5.103419 12 C 5.600297 5.265487 4.844595 3.000582 3.678319 13 C 4.289689 5.762337 2.966485 2.344055 3.189733 14 C 3.324601 4.903019 2.843794 1.409385 1.947340 15 C 4.514828 3.611076 2.361055 2.457131 2.521702 16 C 5.014382 2.341883 3.627169 2.773476 2.493381 17 C 6.302929 1.342362 4.092302 4.156166 3.823582 18 C 7.040695 2.368111 3.631724 5.046300 4.822312 19 C 6.681009 3.597082 2.371101 4.845537 4.807551 20 C 5.532517 4.078392 1.362818 3.752087 3.872839 21 C 2.809658 5.808671 2.876493 2.388962 2.663396 22 C 1.769945 6.642532 4.190964 2.857851 2.936494 23 C 1.691261 8.364128 6.612402 4.428649 4.316178 24 C 2.554992 8.507342 6.080903 4.886573 4.814940 25 C 3.984949 9.726426 7.079375 6.341773 6.246444 26 C 4.675192 10.803520 8.429567 7.289041 7.162852 27 C 6.049690 11.973190 9.439999 8.624370 8.490036 28 C 6.750791 12.174331 9.293476 9.110652 8.991765 29 C 6.299571 11.235748 8.091502 8.378890 8.287454 30 C 4.993337 9.984056 6.894020 6.998571 6.922956 31 C 8.173434 13.480131 10.534975 10.533309 10.407139 32 H 8.270637 5.300943 5.174825 5.564592 6.046248 33 H 5.066678 5.660074 5.470062 2.689062 3.363006 34 H 4.717089 2.552025 4.516949 2.421509 1.995562 35 H 8.019158 2.596104 4.534645 6.083306 5.795792 36 H 3.753114 6.104858 2.218519 3.367148 3.626104 37 H 2.421826 9.121768 7.675443 5.199289 5.041628 38 H 4.385374 10.841674 8.809997 7.132634 6.996085 39 H 6.736229 12.829789 10.462754 9.407855 9.259027 40 H 7.130689 11.587893 8.222591 9.006808 8.928119 41 H 4.940374 9.310461 5.954476 6.563670 6.520398 42 H 4.928312 6.208029 2.326506 3.293213 4.054449 43 H 3.965837 6.629498 3.890985 2.493750 3.437786 6 7 8 9 10 6 N 0.000000 7 N 2.260504 0.000000 8 N 2.184509 1.351067 0.000000 9 N 7.970118 6.884478 6.041140 0.000000 10 N 15.537792 14.295073 13.538524 7.584257 0.000000 11 C 1.357649 1.316790 2.075182 7.940981 15.444368 12 C 1.315442 2.206219 1.345917 6.804222 14.344991 13 C 3.583788 2.420918 1.437758 4.704826 12.135299 14 C 4.254083 3.338979 2.456522 3.764935 11.339412 15 C 4.245244 3.167602 2.855496 4.619324 12.005616 16 C 4.110785 3.685581 3.430053 5.549154 12.853338 17 C 4.713952 4.245329 4.380210 6.596989 13.646750 18 C 5.429307 4.440674 4.870323 6.839051 13.619412 19 C 5.471139 3.968760 4.434118 6.118927 12.855625 20 C 4.917813 3.294498 3.457666 5.023675 12.067102 21 C 5.694664 4.538941 3.755425 2.374944 9.904775 22 C 6.705082 5.801557 4.862447 1.335293 8.877334 23 C 8.487785 7.970209 6.859701 2.300183 7.750371 24 C 8.863175 7.993163 7.030237 1.341673 6.842463 25 C 10.281909 9.290376 8.388793 2.433027 5.374336 26 C 11.299709 10.466255 9.480799 3.709278 4.819027 27 C 12.611709 11.678392 10.742455 4.846683 3.499481 28 C 12.995319 11.844876 11.032360 5.046426 2.586915 29 C 12.127067 10.824707 10.114817 4.202633 3.502807 30 C 10.758969 9.509221 8.767006 2.821336 4.821383 31 C 14.396982 13.191068 12.411825 6.442658 1.158716 32 H 2.144978 2.091414 3.113091 8.858045 16.314610 33 H 2.143900 3.227679 2.127680 6.630648 14.090162 34 H 3.948243 4.082458 3.568463 5.750697 13.080802 35 H 6.243158 5.339566 5.878531 7.745943 14.261804 36 H 6.180018 4.668824 4.151278 2.549785 9.697532 37 H 9.225392 8.878572 7.713033 3.332534 7.688748 38 H 11.163446 10.536450 9.458834 4.064079 5.617277 39 H 13.422358 12.589031 11.602748 5.807456 3.477790 40 H 12.607291 11.157087 10.557382 4.838333 3.483260 41 H 10.140565 8.748973 8.114796 2.453863 5.639387 42 H 4.201038 2.485340 2.044899 4.790754 11.985860 43 H 4.005204 3.235969 2.078283 4.661317 11.936697 11 12 13 14 15 11 C 0.000000 12 C 2.083120 0.000000 13 C 3.451705 2.515472 0.000000 14 C 4.235817 3.202754 1.543716 0.000000 15 C 3.954862 3.593689 2.541613 1.565331 0.000000 16 C 4.039545 3.701602 3.548791 2.562187 1.394147 17 C 4.429108 4.645022 4.679091 3.830107 2.392912 18 C 4.805791 5.421076 5.067806 4.357998 2.793071 19 C 4.675914 5.292062 4.385292 3.829411 2.389919 20 C 4.245992 4.456924 3.129585 2.574842 1.390482 21 C 5.581404 4.611545 2.511249 1.467534 2.419033 22 C 6.773339 5.526803 3.599632 2.559781 3.597331 23 C 8.814940 7.238582 5.672614 4.726641 5.819220 24 C 8.982311 7.642603 5.718958 4.780971 5.733655 25 C 10.335650 9.067260 7.035581 6.143907 7.000622 26 C 11.462528 10.051593 8.150657 7.277908 8.210823 27 C 12.717858 11.370062 9.383444 8.532121 9.399959 28 C 12.957788 11.793266 9.642710 8.811276 9.545787 29 C 11.977953 10.972746 8.725555 7.906099 8.532438 30 C 10.639858 9.602311 7.387778 6.536708 7.206618 31 C 14.326137 13.200307 11.013397 10.203334 10.896487 32 H 1.076759 3.121863 4.434105 5.181412 4.689589 33 H 3.139790 1.075887 2.845023 3.321355 4.008315 34 H 4.233334 3.475192 3.775328 2.783674 2.170509 35 H 5.582915 6.371144 6.138851 5.435776 3.870509 36 H 5.834033 5.205579 2.913619 2.183122 2.664090 37 H 9.657535 7.971119 6.583564 5.670222 6.776234 38 H 11.452916 9.896459 8.187427 7.323731 8.351236 39 H 13.596468 12.163694 10.260929 9.418966 10.331889 40 H 12.349958 11.500064 9.176350 8.396486 8.899435 41 H 9.913850 9.039783 6.750824 5.920877 6.465763 42 H 3.734247 3.332692 1.083477 2.172270 2.842491 43 H 4.122150 2.791744 1.088407 2.146166 3.471970 16 17 18 19 20 16 C 0.000000 17 C 1.383224 0.000000 18 C 2.426414 1.395373 0.000000 19 C 2.760167 2.366550 1.371540 0.000000 20 C 2.397745 2.736133 2.386540 1.359611 0.000000 21 C 3.540666 4.679243 4.978886 4.248112 2.982300 22 C 4.473772 5.650370 6.069920 5.453801 4.271449 23 C 6.404117 7.598519 8.196204 7.746077 6.636078 24 C 6.513035 7.604031 7.971225 7.356666 6.279651 25 C 7.811380 8.813446 9.059183 8.386852 7.385028 26 C 8.933972 9.972100 10.310460 9.705083 8.695593 27 C 10.153055 11.128453 11.375239 10.728424 9.773723 28 C 10.384386 11.258596 11.334783 10.599081 9.723437 29 C 9.442028 10.252122 10.214329 9.410582 8.575377 30 C 8.120968 8.988571 9.019889 8.232369 7.329942 31 C 11.741136 12.567282 12.581552 11.828076 11.003784 32 H 4.674416 4.772819 4.978108 4.934632 4.768760 33 H 4.042596 5.138531 6.070696 5.994616 5.072899 34 H 1.078846 2.123343 3.389596 3.837362 3.391065 35 H 3.388477 2.140617 1.084198 2.166832 3.382425 36 H 3.944843 4.867085 4.857535 3.895702 2.681620 37 H 7.254136 8.452020 9.128328 8.750218 7.658748 38 H 8.980115 10.086364 10.562522 10.041659 8.991206 39 H 11.034932 12.034324 12.340851 11.734734 10.769508 40 H 9.853540 10.565751 10.387584 9.523676 8.777497 41 H 7.450821 8.250507 8.169246 7.311228 6.445837 42 H 4.055550 5.006016 5.098788 4.170974 2.926315 43 H 4.394346 5.620064 6.106419 5.445494 4.158345 21 22 23 24 25 21 C 0.000000 22 C 1.383467 0.000000 23 C 3.794866 2.426229 0.000000 24 C 3.529008 2.222549 1.392036 0.000000 25 C 4.799680 3.598031 2.543634 1.468362 0.000000 26 C 6.016264 4.722544 3.012567 2.501687 1.397152 27 C 7.209026 5.974922 4.393160 3.767647 2.414667 28 C 7.399337 6.315798 5.202240 4.255573 2.787423 29 C 6.453962 5.531074 4.952096 3.747662 2.414442 30 C 5.092124 4.149977 3.778714 2.472199 1.397531 31 C 8.776655 7.727865 6.605339 5.683755 4.215621 32 H 6.485922 7.727042 9.827004 9.944022 11.273446 33 H 4.647154 5.320675 6.727119 7.305824 8.755418 34 H 3.863391 4.573839 6.209101 6.547077 7.911215 35 H 6.002014 7.048983 9.119433 8.860888 9.884861 36 H 1.080362 2.085973 4.456699 3.867385 4.916737 37 H 4.837269 3.484598 1.076764 2.223244 2.929020 38 H 6.197790 4.836062 2.707151 2.734777 2.157404 39 H 8.142861 6.862883 5.047869 4.641454 3.395058 40 H 6.931346 6.169327 5.893615 4.613061 3.395051 41 H 4.456992 3.754745 4.046150 2.657249 2.139497 42 H 2.700117 3.903592 6.118014 5.927238 7.118302 43 H 2.828187 3.572264 5.316628 5.499062 6.818596 26 27 28 29 30 26 C 0.000000 27 C 1.382061 0.000000 28 C 2.403957 1.397456 0.000000 29 C 2.782822 2.421187 1.397630 0.000000 30 C 2.410311 2.783349 2.404221 1.381815 0.000000 31 C 3.708811 2.445699 1.428199 2.448146 3.710430 32 H 12.434249 13.669978 13.856034 12.829811 11.508869 33 H 9.627644 10.976864 11.517490 10.805889 9.433505 34 H 8.919841 10.194925 10.566707 9.737190 8.395555 35 H 11.132395 12.149476 12.053788 10.916357 9.778466 36 H 6.240559 7.306899 7.292878 6.201403 4.907395 37 H 2.879980 4.209765 5.252611 5.286555 4.298472 38 H 1.080524 2.125203 3.377111 3.863254 3.395745 39 H 2.142042 1.079901 2.149488 3.398253 3.863226 40 H 3.862817 3.398195 2.149517 1.080018 2.141858 41 H 3.383920 3.862945 3.387825 2.142123 1.079697 42 H 8.314518 9.461895 9.574506 8.560187 7.277354 43 H 7.820272 9.072436 9.437065 8.630446 7.305746 31 32 33 34 35 31 C 0.000000 32 H 15.208043 0.000000 33 H 12.937105 4.150578 0.000000 34 H 11.950836 4.951031 3.566955 0.000000 35 H 13.255784 5.590360 7.039998 4.255056 0.000000 36 H 8.607311 6.638855 5.414276 4.502582 5.826523 37 H 6.583434 10.686653 7.355443 6.950810 10.034907 38 H 4.568907 12.459164 9.367538 8.837007 11.415085 39 H 2.663284 14.569559 11.705249 11.009407 13.116645 40 H 2.666874 13.147639 11.420773 10.249181 11.030059 41 H 4.587248 10.735272 8.980666 7.838958 8.914559 42 H 10.895747 4.572754 3.829424 4.510641 6.132428 43 H 10.811955 5.147099 2.783915 4.425639 7.183956 36 37 38 39 40 36 H 0.000000 37 H 5.530663 0.000000 38 H 6.593075 2.212582 0.000000 39 H 8.305385 4.654815 2.449701 0.000000 40 H 6.522335 6.307032 4.943216 4.287822 0.000000 41 H 4.096474 4.774994 4.283506 4.942839 2.476477 42 H 2.684604 7.091065 8.478397 10.389949 8.898956 43 H 3.380720 6.143157 7.766719 9.888777 9.162557 41 42 43 41 H 0.000000 42 H 6.540747 0.000000 43 H 6.790949 1.780242 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3363028 0.0584660 0.0556985 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.1212525429 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.0860178845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.028589 0.017713 -0.011250 Rot= 0.999999 -0.000376 0.000005 0.000989 Ang= -0.12 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= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1895 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 886 524. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78913400 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000058056 -0.000240822 -0.000229768 2 9 0.000185977 0.000238470 0.000195490 3 9 -0.000027669 -0.000140975 0.000207715 4 8 0.000830511 -0.000176670 0.000071602 5 1 -0.000867210 -0.000017935 -0.000113711 6 7 -0.000022026 0.000419292 0.000384152 7 7 -0.000050604 -0.000361109 -0.000316847 8 7 -0.000329723 -0.000015773 0.000818262 9 7 -0.000023292 -0.000103725 0.000087457 10 7 0.000028092 -0.000076897 -0.000093643 11 6 0.000041718 0.000243106 -0.000510320 12 6 0.000126799 -0.000113567 -0.000193204 13 6 -0.000134546 -0.000236555 -0.000213218 14 6 0.000185818 0.000481643 -0.000460621 15 6 0.000227363 -0.000241942 0.000178767 16 6 -0.000058560 0.000121123 0.000180098 17 6 -0.000255600 -0.000224678 -0.000171877 18 6 0.000146470 0.000108196 0.000116947 19 6 -0.000111279 -0.000394088 -0.000130274 20 6 0.000112110 0.000155986 -0.000081363 21 6 -0.000037047 0.000201601 0.000170822 22 6 0.000030071 0.000230918 0.000036691 23 6 0.000086687 0.000172780 0.000283341 24 6 -0.000100893 -0.000039429 -0.000161612 25 6 0.000036673 -0.000136407 -0.000066975 26 6 -0.000056771 0.000270055 0.000080876 27 6 0.000063840 0.000085281 -0.000286008 28 6 -0.000056914 0.000068668 0.000184757 29 6 0.000059659 -0.000304347 -0.000096087 30 6 -0.000027464 0.000023399 0.000107090 31 6 -0.000031122 0.000119164 0.000112452 32 1 0.000033204 0.000068469 -0.000161647 33 1 -0.000010217 -0.000124020 0.000004831 34 1 0.000043823 -0.000127272 -0.000160937 35 1 -0.000049500 0.000050804 -0.000059586 36 1 -0.000015716 0.000126099 -0.000021730 37 1 -0.000029109 -0.000047609 0.000121847 38 1 0.000040515 -0.000159322 -0.000050963 39 1 -0.000023799 -0.000049179 0.000122817 40 1 -0.000026908 0.000119311 0.000058869 41 1 0.000033677 0.000020166 -0.000107263 42 1 -0.000018593 0.000116799 0.000042756 43 1 0.000109610 -0.000109010 0.000120015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867210 RMS 0.000210326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856990 RMS 0.000149433 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -5.31D-05 DEPred=-6.51D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.2613D-01 3.6739D-01 Trust test= 8.15D-01 RLast= 1.22D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00538 0.00989 0.01183 0.01198 0.01241 Eigenvalues --- 0.01457 0.01539 0.01622 0.01657 0.01715 Eigenvalues --- 0.01732 0.01762 0.01841 0.01876 0.01988 Eigenvalues --- 0.02092 0.02122 0.02125 0.02162 0.02184 Eigenvalues --- 0.02192 0.02226 0.02226 0.02233 0.02255 Eigenvalues --- 0.02256 0.02259 0.02263 0.02285 0.02293 Eigenvalues --- 0.02336 0.02361 0.02494 0.02510 0.02554 Eigenvalues --- 0.02584 0.03514 0.04996 0.05533 0.06418 Eigenvalues --- 0.07008 0.08012 0.09284 0.12419 0.12876 Eigenvalues --- 0.15969 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16022 0.16253 Eigenvalues --- 0.16285 0.17155 0.19894 0.22004 0.22075 Eigenvalues --- 0.22231 0.22985 0.23475 0.23600 0.23673 Eigenvalues --- 0.23793 0.24100 0.24809 0.24934 0.24952 Eigenvalues --- 0.24979 0.24998 0.25000 0.25162 0.25880 Eigenvalues --- 0.26466 0.27536 0.28084 0.29491 0.34549 Eigenvalues --- 0.34934 0.35262 0.35461 0.35591 0.35801 Eigenvalues --- 0.35876 0.35903 0.35953 0.35993 0.36038 Eigenvalues --- 0.36213 0.36324 0.36365 0.36752 0.37876 Eigenvalues --- 0.40104 0.41270 0.42162 0.42658 0.42915 Eigenvalues --- 0.44393 0.44570 0.45083 0.46088 0.46168 Eigenvalues --- 0.46792 0.47240 0.47287 0.47385 0.48511 Eigenvalues --- 0.48901 0.49512 0.52217 0.52369 0.52656 Eigenvalues --- 0.54272 0.54488 0.55482 0.56306 0.57572 Eigenvalues --- 0.60440 0.63979 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.46513318D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73899 0.26101 Iteration 1 RMS(Cart)= 0.01249726 RMS(Int)= 0.00003863 Iteration 2 RMS(Cart)= 0.00007957 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34471 0.00025 0.00000 0.00062 0.00062 3.34534 R2 3.19602 0.00033 -0.00006 0.00076 0.00070 3.19672 R3 2.53670 -0.00035 -0.00001 -0.00041 -0.00042 2.53627 R4 2.57535 0.00003 -0.00014 0.00021 0.00007 2.57542 R5 1.82094 0.00086 -0.00034 0.00168 0.00134 1.82228 R6 2.66335 0.00020 0.00010 0.00018 0.00027 2.66362 R7 2.56558 -0.00013 0.00009 -0.00034 -0.00025 2.56534 R8 2.48582 0.00012 0.00010 -0.00011 -0.00000 2.48582 R9 2.55315 0.00043 0.00013 0.00028 0.00041 2.55355 R10 2.48837 -0.00006 -0.00005 0.00003 -0.00002 2.48835 R11 2.54341 0.00012 -0.00005 0.00026 0.00020 2.54362 R12 2.71697 -0.00008 0.00007 -0.00028 -0.00021 2.71676 R13 2.52334 -0.00005 -0.00013 0.00015 0.00002 2.52336 R14 2.53539 -0.00014 0.00008 -0.00027 -0.00019 2.53520 R15 2.18966 -0.00012 0.00002 -0.00009 -0.00007 2.18958 R16 2.03478 0.00018 -0.00007 0.00043 0.00036 2.03514 R17 2.03313 0.00011 -0.00013 0.00044 0.00032 2.03345 R18 2.91720 -0.00025 -0.00001 -0.00058 -0.00058 2.91662 R19 2.04747 0.00011 -0.00013 0.00052 0.00038 2.04786 R20 2.05679 0.00020 -0.00011 0.00055 0.00044 2.05723 R21 2.95805 -0.00053 0.00046 -0.00201 -0.00155 2.95649 R22 2.77324 0.00036 -0.00018 0.00100 0.00082 2.77406 R23 2.63456 0.00006 -0.00011 0.00029 0.00017 2.63473 R24 2.62763 -0.00021 0.00030 -0.00080 -0.00050 2.62713 R25 2.61391 0.00005 -0.00002 0.00013 0.00011 2.61403 R26 2.03872 0.00013 -0.00005 0.00034 0.00029 2.03902 R27 2.63687 -0.00002 0.00015 -0.00028 -0.00012 2.63675 R28 2.59184 -0.00021 -0.00011 -0.00013 -0.00024 2.59159 R29 2.04884 0.00009 -0.00007 0.00030 0.00022 2.04906 R30 2.56929 -0.00008 -0.00007 -0.00001 -0.00008 2.56922 R31 2.61437 0.00012 -0.00007 0.00031 0.00024 2.61461 R32 2.04159 0.00012 -0.00009 0.00031 0.00022 2.04181 R33 2.63057 -0.00013 -0.00003 -0.00017 -0.00020 2.63037 R34 2.03479 0.00011 -0.00009 0.00037 0.00028 2.03507 R35 2.77480 -0.00005 0.00002 -0.00012 -0.00010 2.77470 R36 2.64023 -0.00007 0.00004 -0.00018 -0.00014 2.64010 R37 2.64095 -0.00000 0.00008 -0.00015 -0.00007 2.64088 R38 2.61172 -0.00002 -0.00008 0.00012 0.00004 2.61175 R39 2.04189 0.00017 -0.00011 0.00051 0.00040 2.04229 R40 2.64081 0.00000 0.00006 -0.00011 -0.00005 2.64076 R41 2.04072 0.00013 -0.00009 0.00039 0.00031 2.04102 R42 2.64114 -0.00003 0.00003 -0.00009 -0.00006 2.64107 R43 2.69891 0.00003 -0.00007 0.00018 0.00011 2.69901 R44 2.61125 0.00001 -0.00010 0.00019 0.00009 2.61134 R45 2.04094 0.00013 -0.00008 0.00038 0.00030 2.04124 R46 2.04033 0.00010 -0.00009 0.00035 0.00026 2.04059 A1 1.55301 -0.00005 -0.00012 0.00017 0.00005 1.55306 A2 1.89966 -0.00025 0.00034 -0.00171 -0.00136 1.89830 A3 1.78687 0.00049 0.00021 0.00077 0.00098 1.78785 A4 1.78233 0.00051 0.00021 0.00092 0.00114 1.78347 A5 1.91596 -0.00038 -0.00005 -0.00073 -0.00078 1.91518 A6 2.10208 -0.00012 -0.00010 -0.00008 -0.00018 2.10190 A7 2.25592 0.00051 0.00016 0.00087 0.00103 2.25696 A8 1.95911 0.00013 -0.00019 0.00062 0.00043 1.95954 A9 2.01383 -0.00051 -0.00027 -0.00092 -0.00120 2.01263 A10 2.14918 0.00024 0.00015 0.00036 0.00051 2.14969 A11 2.12016 0.00027 0.00012 0.00056 0.00069 2.12085 A12 1.92562 -0.00010 -0.00010 -0.00004 -0.00014 1.92548 A13 2.21875 -0.00000 0.00014 -0.00034 -0.00021 2.21855 A14 2.13881 0.00011 -0.00004 0.00038 0.00035 2.13916 A15 1.93575 -0.00006 -0.00012 0.00005 -0.00007 1.93568 A16 1.87747 -0.00006 -0.00024 -0.00059 -0.00083 1.87664 A17 1.91886 0.00013 0.00037 0.00072 0.00109 1.91995 A18 1.92549 -0.00009 -0.00010 -0.00100 -0.00110 1.92438 A19 1.88493 0.00008 0.00026 0.00044 0.00071 1.88564 A20 1.92169 -0.00000 -0.00017 0.00039 0.00021 1.92190 A21 1.83235 0.00005 -0.00007 0.00079 0.00072 1.83306 A22 1.94209 -0.00004 -0.00015 -0.00033 -0.00048 1.94161 A23 1.95934 0.00013 -0.00045 0.00181 0.00135 1.96069 A24 1.91404 -0.00006 0.00008 -0.00115 -0.00107 1.91297 A25 1.97205 0.00000 0.00010 -0.00000 0.00010 1.97215 A26 1.84585 -0.00010 0.00049 -0.00117 -0.00068 1.84516 A27 2.09138 0.00030 -0.00064 0.00159 0.00096 2.09234 A28 2.11294 -0.00037 0.00065 -0.00188 -0.00123 2.11171 A29 2.07472 0.00007 -0.00002 0.00023 0.00022 2.07493 A30 2.07672 -0.00007 0.00013 -0.00032 -0.00018 2.07653 A31 2.13302 0.00013 -0.00026 0.00072 0.00046 2.13349 A32 2.07098 -0.00006 0.00015 -0.00056 -0.00041 2.07057 A33 2.06736 0.00009 -0.00004 0.00031 0.00028 2.06764 A34 2.09004 -0.00007 0.00011 -0.00035 -0.00024 2.08980 A35 2.12366 -0.00002 -0.00004 0.00005 0.00000 2.12367 A36 2.05223 -0.00004 -0.00018 0.00012 -0.00007 2.05216 A37 2.07422 0.00003 0.00013 -0.00008 0.00005 2.07427 A38 2.15430 0.00001 0.00008 -0.00007 0.00001 2.15431 A39 2.12601 0.00016 0.00035 -0.00009 0.00026 2.12626 A40 2.06086 -0.00021 0.00054 -0.00129 -0.00075 2.06011 A41 2.11427 0.00030 -0.00028 0.00127 0.00099 2.11526 A42 2.10641 -0.00008 -0.00026 0.00007 -0.00019 2.10623 A43 2.22931 0.00040 -0.00020 0.00140 0.00120 2.23051 A44 2.04402 -0.00023 0.00027 -0.00099 -0.00073 2.04329 A45 2.00964 -0.00017 -0.00006 -0.00043 -0.00048 2.00915 A46 1.96604 -0.00010 0.00020 -0.00063 -0.00043 1.96561 A47 2.19129 0.00031 -0.00015 0.00104 0.00089 2.19218 A48 2.12468 -0.00020 -0.00006 -0.00037 -0.00044 2.12424 A49 1.94699 -0.00005 0.00005 -0.00022 -0.00017 1.94681 A50 2.10214 0.00010 -0.00012 0.00057 0.00046 2.10259 A51 2.23402 -0.00005 0.00007 -0.00037 -0.00030 2.23372 A52 1.99957 0.00007 0.00005 0.00009 0.00013 1.99971 A53 2.09246 -0.00013 -0.00005 -0.00023 -0.00028 2.09218 A54 2.19108 0.00006 -0.00001 0.00017 0.00016 2.19124 A55 2.12243 0.00012 -0.00011 0.00052 0.00041 2.12283 A56 2.08053 -0.00006 0.00004 -0.00021 -0.00017 2.08036 A57 2.08023 -0.00006 0.00007 -0.00031 -0.00024 2.07999 A58 2.10566 0.00003 -0.00005 0.00018 0.00013 2.10579 A59 2.10405 -0.00005 0.00008 -0.00035 -0.00027 2.10378 A60 2.07345 0.00002 -0.00003 0.00016 0.00013 2.07359 A61 2.08982 0.00008 -0.00006 0.00032 0.00026 2.09008 A62 2.10198 0.00000 -0.00007 0.00019 0.00012 2.10211 A63 2.09138 -0.00008 0.00013 -0.00051 -0.00038 2.09100 A64 2.09521 -0.00014 0.00014 -0.00066 -0.00051 2.09470 A65 2.09236 0.00008 -0.00005 0.00030 0.00024 2.09260 A66 2.09561 0.00007 -0.00009 0.00036 0.00027 2.09588 A67 2.09028 0.00009 -0.00011 0.00046 0.00036 2.09064 A68 2.09101 -0.00009 0.00013 -0.00056 -0.00042 2.09059 A69 2.10189 -0.00000 -0.00003 0.00009 0.00007 2.10195 A70 2.10516 0.00000 0.00000 -0.00000 -0.00000 2.10516 A71 2.07525 -0.00006 0.00009 -0.00040 -0.00031 2.07494 A72 2.10277 0.00005 -0.00009 0.00041 0.00031 2.10308 A73 3.14124 -0.00008 -0.00060 -0.00160 -0.00220 3.13904 A74 3.14147 -0.00001 -0.00012 -0.00008 -0.00021 3.14126 D1 -0.00132 -0.00006 0.00049 -0.00339 -0.00290 -0.00422 D2 3.08863 -0.00006 0.00017 -0.00258 -0.00241 3.08622 D3 -0.00495 0.00008 -0.00046 0.00367 0.00321 -0.00174 D4 3.12848 0.00002 -0.00028 0.00132 0.00104 3.12951 D5 -2.87753 0.00012 -0.00054 0.00447 0.00393 -2.87360 D6 -0.80825 0.00006 -0.00057 0.00340 0.00283 -0.80542 D7 1.25673 0.00000 -0.00035 0.00289 0.00254 1.25927 D8 0.00430 0.00000 0.00035 -0.00085 -0.00051 0.00379 D9 3.13922 -0.00002 -0.00014 -0.00018 -0.00032 3.13890 D10 -0.01363 -0.00000 -0.00018 0.00046 0.00029 -0.01334 D11 3.13030 -0.00000 0.00026 -0.00033 -0.00007 3.13023 D12 -0.01474 0.00000 0.00023 -0.00051 -0.00028 -0.01502 D13 -3.02383 -0.00008 0.00013 -0.00098 -0.00085 -3.02468 D14 0.00647 -0.00000 -0.00036 0.00086 0.00050 0.00697 D15 -3.12857 0.00002 0.00012 0.00020 0.00031 -3.12826 D16 0.01883 -0.00001 -0.00003 0.00001 -0.00002 0.01881 D17 -3.12497 -0.00001 -0.00045 0.00076 0.00031 -3.12466 D18 3.01280 0.00001 0.00005 0.00042 0.00047 3.01326 D19 -0.13101 0.00001 -0.00037 0.00117 0.00081 -0.13020 D20 1.74017 -0.00014 -0.00052 -0.00199 -0.00252 1.73766 D21 -0.36693 0.00004 -0.00018 -0.00042 -0.00060 -0.36753 D22 -2.45954 0.00000 -0.00004 -0.00095 -0.00098 -2.46053 D23 -1.24017 -0.00015 -0.00061 -0.00241 -0.00303 -1.24320 D24 2.93591 0.00003 -0.00027 -0.00084 -0.00111 2.93480 D25 0.84330 -0.00001 -0.00013 -0.00137 -0.00149 0.84180 D26 0.00747 0.00004 -0.00038 0.00213 0.00175 0.00922 D27 -3.08472 0.00001 -0.00007 0.00131 0.00123 -3.08348 D28 -0.01156 0.00002 0.00002 0.00074 0.00076 -0.01080 D29 -3.14054 -0.00001 0.00030 -0.00102 -0.00072 -3.14126 D30 1.20002 0.00012 0.01104 0.00008 0.01113 1.21114 D31 -0.88807 0.00017 0.01122 0.00061 0.01183 -0.87624 D32 -2.94243 0.00032 0.01049 0.00285 0.01334 -2.92909 D33 -3.00473 -0.00005 0.01060 -0.00126 0.00934 -2.99538 D34 1.19037 -0.00000 0.01078 -0.00073 0.01005 1.20042 D35 -0.86399 0.00015 0.01005 0.00151 0.01156 -0.85243 D36 -0.90369 -0.00006 0.01049 -0.00111 0.00938 -0.89431 D37 -2.99178 -0.00001 0.01067 -0.00058 0.01009 -2.98169 D38 1.23705 0.00014 0.00994 0.00166 0.01160 1.24865 D39 -0.07033 -0.00004 -0.00043 0.00158 0.00115 -0.06918 D40 -3.11311 -0.00005 -0.00034 0.00223 0.00188 -3.11123 D41 1.94920 -0.00003 -0.00056 0.00166 0.00110 1.95030 D42 -1.09358 -0.00004 -0.00047 0.00231 0.00183 -1.09175 D43 -2.20243 -0.00011 -0.00010 0.00031 0.00021 -2.20222 D44 1.03797 -0.00012 -0.00002 0.00096 0.00095 1.03891 D45 0.09039 0.00006 0.00015 0.00068 0.00084 0.09122 D46 -3.02790 0.00008 -0.00010 0.00173 0.00163 -3.02627 D47 -1.97786 -0.00010 0.00050 -0.00161 -0.00111 -1.97897 D48 1.18704 -0.00008 0.00024 -0.00056 -0.00032 1.18672 D49 2.21140 0.00003 0.00003 0.00057 0.00059 2.21199 D50 -0.90689 0.00005 -0.00023 0.00161 0.00138 -0.90550 D51 -3.07447 0.00002 -0.00021 0.00081 0.00060 -3.07387 D52 -0.00925 -0.00005 0.00018 -0.00159 -0.00141 -0.01066 D53 -0.02952 0.00001 -0.00026 0.00005 -0.00020 -0.02973 D54 3.03569 -0.00007 0.00013 -0.00234 -0.00221 3.03348 D55 0.05341 -0.00011 0.00012 -0.00190 -0.00178 0.05163 D56 3.13411 0.00001 0.00006 -0.00075 -0.00070 3.13341 D57 -2.99029 -0.00013 0.00024 -0.00133 -0.00109 -2.99139 D58 0.09040 -0.00002 0.00018 -0.00019 -0.00001 0.09039 D59 3.14116 -0.00002 -0.00045 0.00037 -0.00008 3.14108 D60 -0.07063 0.00001 0.00007 0.00041 0.00048 -0.07015 D61 0.07320 0.00004 -0.00081 0.00263 0.00182 0.07502 D62 -3.13858 0.00008 -0.00028 0.00267 0.00238 -3.13620 D63 -3.10386 0.00002 0.00070 -0.00066 0.00004 -3.10382 D64 0.11010 0.00002 0.00029 -0.00009 0.00021 0.11030 D65 0.10882 -0.00003 0.00017 -0.00073 -0.00055 0.10826 D66 -2.96041 -0.00003 -0.00023 -0.00016 -0.00039 -2.96080 D67 -0.04709 0.00002 -0.00025 0.00059 0.00033 -0.04675 D68 3.01854 0.00001 0.00017 -0.00001 0.00016 3.01870 D69 3.02713 0.00010 0.00005 0.00094 0.00099 3.02812 D70 -0.05169 0.00001 0.00009 -0.00015 -0.00006 -0.05175 D71 0.09369 0.00001 0.00012 0.00006 0.00018 0.09387 D72 -3.10395 0.00002 -0.00022 0.00093 0.00071 -3.10324 D73 -3.07082 -0.00001 0.00037 -0.00098 -0.00061 -3.07142 D74 0.01473 0.00000 0.00004 -0.00011 -0.00007 0.01466 D75 0.01051 -0.00007 0.00036 -0.00338 -0.00302 0.00749 D76 3.13865 -0.00004 0.00006 -0.00151 -0.00144 3.13721 D77 -3.12215 -0.00001 0.00016 -0.00081 -0.00065 -3.12280 D78 0.00599 0.00002 -0.00013 0.00106 0.00093 0.00692 D79 -3.05413 0.00002 -0.00011 0.00092 0.00080 -3.05332 D80 0.08713 0.00001 -0.00002 0.00063 0.00061 0.08774 D81 0.10157 -0.00002 0.00020 -0.00105 -0.00085 0.10072 D82 -3.04036 -0.00002 0.00029 -0.00133 -0.00104 -3.04140 D83 -3.13830 0.00000 0.00006 -0.00012 -0.00006 -3.13837 D84 0.01113 0.00000 0.00002 0.00006 0.00008 0.01121 D85 0.00362 0.00000 -0.00004 0.00017 0.00013 0.00375 D86 -3.13013 0.00001 -0.00008 0.00035 0.00027 -3.12986 D87 3.13857 -0.00000 -0.00004 0.00009 0.00005 3.13862 D88 -0.00186 -0.00000 -0.00003 0.00002 -0.00001 -0.00188 D89 -0.00335 -0.00000 0.00005 -0.00019 -0.00014 -0.00349 D90 3.13940 -0.00000 0.00006 -0.00026 -0.00020 3.13920 D91 -0.00135 -0.00000 0.00000 -0.00002 -0.00002 -0.00137 D92 -3.14022 0.00000 -0.00002 0.00006 0.00004 -3.14017 D93 3.13253 -0.00000 0.00004 -0.00020 -0.00016 3.13237 D94 -0.00633 -0.00000 0.00002 -0.00012 -0.00010 -0.00643 D95 -0.00123 -0.00000 0.00002 -0.00010 -0.00008 -0.00131 D96 -3.14150 -0.00000 -0.00002 0.00001 -0.00001 -3.14151 D97 3.13765 -0.00000 0.00004 -0.00018 -0.00014 3.13751 D98 -0.00262 -0.00000 0.00000 -0.00007 -0.00007 -0.00269 D99 0.00150 0.00000 -0.00001 0.00008 0.00006 0.00156 D100 -3.14093 0.00000 -0.00004 0.00011 0.00008 -3.14086 D101 -3.14142 0.00000 0.00003 -0.00004 -0.00001 -3.14142 D102 -0.00066 0.00000 0.00001 0.00000 0.00001 -0.00065 D103 0.00081 0.00000 -0.00002 0.00007 0.00005 0.00086 D104 3.14123 0.00000 -0.00004 0.00014 0.00011 3.14133 D105 -3.13994 0.00000 0.00000 0.00003 0.00003 -3.13990 D106 0.00048 0.00000 -0.00001 0.00011 0.00009 0.00057 Item Value Threshold Converged? Maximum Force 0.000857 0.000002 NO RMS Force 0.000149 0.000001 NO Maximum Displacement 0.079745 0.000006 NO RMS Displacement 0.012501 0.000004 NO Predicted change in Energy=-1.234132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229186 5.324949 7.766649 2 9 0 -0.199936 7.358777 1.465952 3 9 0 3.064531 10.099453 4.835026 4 8 0 2.793934 5.889554 5.089563 5 1 0 1.846227 5.713170 5.064458 6 7 0 4.817406 6.258131 1.479947 7 7 0 4.790580 8.250496 2.545413 8 7 0 4.712490 7.233521 3.431770 9 7 0 1.923930 7.697996 8.772047 10 7 0 -0.169994 9.206501 15.903974 11 6 0 4.856291 7.612457 1.395418 12 6 0 4.716112 6.057981 2.776119 13 6 0 4.478678 7.498513 4.825304 14 6 0 2.993677 7.281550 5.185588 15 6 0 2.088787 8.055482 4.170751 16 6 0 1.292921 7.348505 3.270372 17 6 0 0.562255 8.049614 2.328009 18 6 0 0.537645 9.444580 2.309381 19 6 0 1.367431 10.105926 3.178202 20 6 0 2.149912 9.440623 4.069003 21 6 0 2.642715 7.805454 6.511213 22 6 0 2.259618 7.089809 7.631669 23 6 0 1.763798 5.486838 9.384928 24 6 0 1.653922 6.824489 9.753827 25 6 0 1.265389 7.314514 11.082305 26 6 0 1.077375 6.443549 12.158363 27 6 0 0.707900 6.926443 13.399511 28 6 0 0.521691 8.299314 13.582165 29 6 0 0.710508 9.178897 12.512606 30 6 0 1.079619 8.686066 11.275505 31 6 0 0.139971 8.801713 14.863493 32 1 0 4.940977 8.142332 0.461672 33 1 0 4.645801 5.111627 3.283427 34 1 0 1.281056 6.270108 3.236285 35 1 0 -0.176625 9.946668 1.666367 36 1 0 2.661636 8.878455 6.636700 37 1 0 1.582301 4.615199 9.990766 38 1 0 1.225647 5.380005 12.036387 39 1 0 0.564742 6.250162 14.229382 40 1 0 0.566207 10.239440 12.658222 41 1 0 1.228356 9.355229 10.441157 42 1 0 4.764330 8.526631 5.014347 43 1 0 5.076004 6.825280 5.437759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.052367 0.000000 3 F 5.664636 5.433112 0.000000 4 O 2.793655 4.924677 4.226259 0.000000 5 H 2.756667 4.454667 4.558111 0.964308 0.000000 6 N 6.862385 5.136667 5.393039 4.154469 4.687601 7 N 6.510059 5.183208 3.411776 4.004165 4.631719 8 N 5.347955 5.292643 3.591443 2.869736 3.632162 9 N 2.595257 7.616095 4.750590 4.193811 4.206160 10 N 9.329447 14.555806 11.566380 11.693524 11.565622 11 C 7.261333 5.063079 4.607218 4.568197 5.111715 12 C 5.623836 5.251299 4.827040 3.012501 3.686683 13 C 4.293729 5.761442 2.960540 2.344556 3.189740 14 C 3.327854 4.903145 2.840509 1.409529 1.947082 15 C 4.517301 3.611038 2.360329 2.456154 2.518724 16 C 5.018753 2.341935 3.626907 2.773272 2.489822 17 C 6.307239 1.342138 4.092475 4.156012 3.820433 18 C 7.043753 2.367693 3.632202 5.045638 4.819363 19 C 6.682381 3.596564 2.371762 4.844173 4.804531 20 C 5.533322 4.078204 1.362856 3.750520 3.870021 21 C 2.810700 5.808171 2.872275 2.390529 2.665547 22 C 1.770276 6.643631 4.186533 2.861539 2.942210 23 C 1.691633 8.370818 6.608308 4.435484 4.327180 24 C 2.555079 8.509473 6.075344 4.891737 4.823090 25 C 3.985078 9.727455 7.072573 6.346646 6.254291 26 C 4.676012 10.807258 8.422927 7.295301 7.172731 27 C 6.050474 11.975848 9.432503 8.630290 8.499467 28 C 6.751489 12.174070 9.285417 9.115608 8.999659 29 C 6.299477 11.232556 8.082950 8.382244 8.293132 30 C 4.993063 9.981297 6.886023 7.001802 6.928413 31 C 8.174222 13.479307 10.526506 10.538211 10.414965 32 H 8.285780 5.296370 5.145639 5.576933 6.055076 33 H 5.097530 5.642170 5.457681 2.701242 3.372171 34 H 4.724032 2.551984 4.516706 2.422449 1.992941 35 H 8.022572 2.595744 4.535288 6.082982 5.793225 36 H 3.753825 6.102021 2.213412 3.368184 3.627102 37 H 2.422582 9.131049 7.671747 5.207094 5.054079 38 H 4.386432 10.848130 8.804220 7.139854 7.007418 39 H 6.737455 12.834286 10.455616 9.414649 9.269649 40 H 7.130583 11.582405 8.213624 9.009377 8.932571 41 H 4.939414 9.304845 5.945932 6.565173 6.523438 42 H 4.924722 6.212804 2.322766 3.292764 4.053813 43 H 3.972291 6.625362 3.889668 2.490917 3.436219 6 7 8 9 10 6 N 0.000000 7 N 2.259525 0.000000 8 N 2.184492 1.351283 0.000000 9 N 7.976223 6.877056 6.042380 0.000000 10 N 15.544118 14.281890 13.538360 7.584491 0.000000 11 C 1.357518 1.316777 2.076295 7.938558 15.437057 12 C 1.315440 2.205876 1.346025 6.814476 14.357151 13 C 3.583949 2.420881 1.437646 4.705668 12.135251 14 C 4.255014 3.337400 2.456116 3.765696 11.340108 15 C 4.232760 3.159024 2.847021 4.618105 12.003977 16 C 4.100797 3.684124 3.425307 5.548760 12.853022 17 C 4.694138 4.238673 4.371356 6.595712 13.644830 18 C 5.399793 4.423686 4.855705 6.836548 13.615080 19 C 5.439846 3.944743 4.416383 6.115466 12.849822 20 C 4.893566 3.272744 3.441537 5.020602 12.062476 21 C 5.695359 4.531992 3.754204 2.374778 9.904455 22 C 6.713989 5.798531 4.865838 1.335305 8.877750 23 C 8.509297 7.973592 6.869190 2.300105 7.750704 24 C 8.876118 7.989577 7.034952 1.341570 6.842877 25 C 10.292620 9.283402 8.391647 2.432699 5.374797 26 C 11.315952 10.462397 9.486387 3.709101 4.818655 27 C 12.625794 11.671882 10.746483 4.846385 3.498814 28 C 13.003202 11.833667 11.033096 5.046295 2.586932 29 C 12.129181 10.809896 10.112464 4.202053 3.503915 30 C 10.761917 9.496075 8.765376 2.820717 4.822356 31 C 14.403732 13.178281 12.411746 6.442548 1.158677 32 H 2.145313 2.091960 3.114423 8.852251 16.300895 33 H 2.143935 3.227712 2.128118 6.650025 14.115172 34 H 3.948498 4.088519 3.569470 5.752982 13.084277 35 H 6.211312 5.321921 5.863554 7.743355 14.256835 36 H 6.172969 4.654607 4.145285 2.548999 9.695778 37 H 9.251982 8.884915 7.724903 3.332510 7.688734 38 H 11.185269 10.536937 9.467472 4.064062 5.616771 39 H 13.439988 12.584679 11.608584 5.807419 3.476211 40 H 12.604655 11.138677 10.552470 4.837841 3.484805 41 H 10.137878 8.732275 8.110014 2.452789 5.640911 42 H 4.200106 2.484466 2.044351 4.782763 11.974713 43 H 4.006595 3.237031 2.079132 4.670619 11.947066 11 12 13 14 15 11 C 0.000000 12 C 2.083838 0.000000 13 C 3.452491 2.516081 0.000000 14 C 4.236062 3.204598 1.543408 0.000000 15 C 3.944340 3.582994 2.539731 1.564509 0.000000 16 C 4.035187 3.691609 3.548150 2.562246 1.394239 17 C 4.415833 4.628384 4.677453 3.829816 2.392913 18 C 4.779404 5.398748 5.064463 4.356990 2.792908 19 C 4.644121 5.268890 4.380801 3.827712 2.389525 20 C 4.220751 4.438378 3.125210 2.572994 1.390218 21 C 5.577502 4.615578 2.511427 1.467968 2.418080 22 C 6.775448 5.538537 3.600965 2.561038 3.597174 23 C 8.826893 7.260766 5.675173 4.729487 5.821614 24 C 8.985492 7.658522 5.720480 4.782536 5.733689 25 C 10.335334 9.081800 7.036273 6.144862 6.999756 26 C 11.466802 10.070530 8.152029 7.279701 8.211165 27 C 12.719199 11.387557 9.384192 8.533429 9.399553 28 C 12.952889 11.806242 9.642699 8.811870 9.544105 29 C 11.968004 10.981082 8.724529 7.905566 8.529259 30 C 10.631651 9.610956 7.387082 6.536311 7.203720 31 C 14.319464 13.212636 11.013081 10.203743 10.894470 32 H 1.076950 3.122779 4.435032 5.181535 4.679722 33 H 3.140547 1.076054 2.846496 3.325102 3.998993 34 H 4.239457 3.472227 3.776075 2.784936 2.170994 35 H 5.554476 6.347623 6.135487 5.434941 3.870480 36 H 5.821538 5.203848 2.913253 2.183136 2.662019 37 H 9.673809 7.997095 6.586691 5.673724 6.779724 38 H 11.462793 9.919453 8.189628 7.326339 8.352928 39 H 13.600877 12.183925 10.262259 9.420917 10.332374 40 H 12.335178 11.504880 9.174678 8.395355 8.895228 41 H 9.900735 9.043732 6.749058 5.919248 6.461244 42 H 3.733740 3.332600 1.083680 2.171350 2.844672 43 H 4.124129 2.793313 1.088642 2.146593 3.470183 16 17 18 19 20 16 C 0.000000 17 C 1.383284 0.000000 18 C 2.426412 1.395307 0.000000 19 C 2.759967 2.366338 1.371413 0.000000 20 C 2.397750 2.736169 2.386564 1.359570 0.000000 21 C 3.540310 4.678367 4.977293 4.245878 2.980105 22 C 4.474633 5.650759 6.069340 5.452186 4.269773 23 C 6.409003 7.603396 8.199423 7.747034 6.636307 24 C 6.514607 7.604961 7.970617 7.354505 6.277531 25 C 7.812055 8.813198 9.057096 8.383152 7.381675 26 C 8.936542 9.973999 10.310187 9.702599 8.693132 27 C 10.154794 11.129280 11.373697 10.724703 9.770307 28 C 10.384214 11.256998 11.330823 10.593468 9.718742 29 C 9.439726 10.248086 10.208148 9.403299 8.569412 30 C 8.118911 8.985010 9.014458 8.225883 7.324517 31 C 11.740594 12.565123 12.576850 11.821745 10.998595 32 H 4.671967 4.760780 4.949668 4.899538 4.742198 33 H 4.030584 5.120542 6.049810 5.975100 5.058340 34 H 1.079001 2.123271 3.389555 3.837230 3.391238 35 H 3.388635 2.140684 1.084316 2.166822 3.382531 36 H 3.942879 4.864072 4.853610 3.891383 2.677866 37 H 7.260744 8.458933 9.133341 8.752445 7.659908 38 H 8.984572 10.090565 10.564505 10.041010 8.990111 39 H 11.037957 12.036640 12.340643 11.731999 10.766852 40 H 9.849738 10.559766 10.379361 9.514755 8.770457 41 H 7.446560 8.244482 8.161547 7.302972 6.439014 42 H 4.059570 5.010129 5.101405 4.171873 2.926472 43 H 4.391247 5.616357 6.102801 5.442587 4.156384 21 22 23 24 25 21 C 0.000000 22 C 1.383594 0.000000 23 C 3.795618 2.426782 0.000000 24 C 3.529101 2.222795 1.391930 0.000000 25 C 4.799264 3.598037 2.543599 1.468310 0.000000 26 C 6.016260 4.722956 3.013040 2.501862 1.397080 27 C 7.208663 5.975159 4.393661 3.767806 2.414713 28 C 7.398716 6.315987 5.202850 4.255963 2.787870 29 C 6.452635 5.530604 4.952079 3.747550 2.414453 30 C 5.090896 4.149455 3.778550 2.472002 1.397495 31 C 8.775924 7.728053 6.606049 5.684201 4.216125 32 H 6.480157 7.726988 9.837206 9.944123 11.269120 33 H 4.657001 5.339876 6.758331 7.331529 8.780797 34 H 3.864783 4.576996 6.217103 6.551696 7.915242 35 H 6.000500 7.048529 9.123130 8.860356 9.882688 36 H 1.080480 2.085866 4.456673 3.866619 4.915162 37 H 4.838336 3.485368 1.076910 2.223114 2.928855 38 H 6.198260 4.836741 2.707629 2.734965 2.157354 39 H 8.142913 6.863485 5.048676 4.641848 3.395268 40 H 6.929783 6.168797 5.893717 4.613082 3.395227 41 H 4.454960 3.753512 4.045586 2.656722 2.139384 42 H 2.694801 3.897232 6.111098 5.919003 7.108581 43 H 2.834421 3.579839 5.323748 5.508094 6.827960 26 27 28 29 30 26 C 0.000000 27 C 1.382081 0.000000 28 C 2.404134 1.397430 0.000000 29 C 2.782483 2.420776 1.397596 0.000000 30 C 2.410047 2.783137 2.404483 1.381863 0.000000 31 C 3.709096 2.445899 1.428257 2.448356 3.710791 32 H 12.434865 13.666931 13.845651 12.813912 11.495421 33 H 9.657752 11.006170 11.542687 10.826217 9.453443 34 H 8.926088 10.200512 10.570314 9.738414 8.396814 35 H 11.132221 12.147873 12.049384 10.909509 9.772553 36 H 6.239183 7.305001 7.290695 6.198664 4.904926 37 H 2.880328 4.210222 5.253165 5.286496 4.298279 38 H 1.080735 2.125474 3.377477 3.863125 3.395630 39 H 2.142267 1.080063 2.149365 3.397949 3.863174 40 H 3.862635 3.397872 2.149358 1.080175 2.142071 41 H 3.383708 3.862867 3.388254 2.142467 1.079833 42 H 8.304808 9.451254 9.563428 8.548849 7.266678 43 H 7.829514 9.081854 9.447004 8.640054 7.315251 31 32 33 34 35 31 C 0.000000 32 H 15.195292 0.000000 33 H 12.962144 4.151458 0.000000 34 H 11.954207 4.959710 3.558906 0.000000 35 H 13.250483 5.558487 7.017714 4.255181 0.000000 36 H 8.604929 6.623311 5.419442 4.502477 5.822458 37 H 6.584124 10.701636 7.390526 6.960782 10.040618 38 H 4.569388 12.466281 9.401265 8.845177 11.417447 39 H 2.663258 14.569886 11.737343 11.016428 13.116521 40 H 2.666825 13.126017 11.437847 10.248878 11.020817 41 H 4.587812 10.716566 8.995565 7.837788 8.906217 42 H 10.884211 4.572279 3.830455 4.515151 6.135023 43 H 10.821977 5.149203 2.786185 4.422254 7.180291 36 37 38 39 40 36 H 0.000000 37 H 5.530829 0.000000 38 H 6.592255 2.212848 0.000000 39 H 8.303836 4.655576 2.450142 0.000000 40 H 6.519342 6.307128 4.943243 4.287527 0.000000 41 H 4.093347 4.774518 4.283360 4.942922 2.477024 42 H 2.679017 7.084445 8.469509 10.379582 8.887450 43 H 3.388534 6.149821 7.775343 9.898226 9.172233 41 42 43 41 H 0.000000 42 H 6.529927 0.000000 43 H 6.799929 1.780734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3370429 0.0584387 0.0557128 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.6093766354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.5741184844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.001754 -0.002796 0.002640 Rot= 1.000000 0.000064 0.000025 -0.000041 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= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2055 1760. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914385 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000167799 -0.000100424 -0.000219558 2 9 0.000102670 0.000106551 0.000111994 3 9 -0.000081220 0.000033939 -0.000014944 4 8 0.000158164 -0.000216026 0.000183912 5 1 -0.000155047 0.000008313 -0.000007347 6 7 0.000031806 0.000036195 0.000196397 7 7 0.000070449 0.000000567 -0.000088929 8 7 -0.000086891 -0.000112896 0.000204688 9 7 0.000040711 0.000013359 -0.000005201 10 7 0.000011129 0.000032550 -0.000041113 11 6 -0.000071887 0.000046832 -0.000064415 12 6 0.000040215 -0.000039006 -0.000140604 13 6 0.000017542 0.000049061 -0.000091434 14 6 0.000169633 0.000281201 -0.000234540 15 6 -0.000074773 -0.000218675 0.000099855 16 6 -0.000005396 0.000083016 0.000099409 17 6 -0.000116459 -0.000194331 -0.000111549 18 6 0.000083111 0.000169467 0.000065124 19 6 -0.000028923 -0.000195595 -0.000044849 20 6 -0.000019739 0.000248108 -0.000039626 21 6 -0.000085542 -0.000010916 0.000114521 22 6 -0.000143292 0.000106448 0.000039310 23 6 -0.000125977 0.000074454 0.000080480 24 6 0.000094541 -0.000060739 -0.000099049 25 6 0.000024505 -0.000065540 -0.000012768 26 6 -0.000034397 0.000070233 0.000071889 27 6 0.000034390 -0.000044708 -0.000107024 28 6 -0.000023086 0.000118685 0.000069706 29 6 0.000033539 -0.000095270 -0.000090265 30 6 -0.000035338 0.000108635 0.000074640 31 6 -0.000002587 -0.000098926 0.000031050 32 1 0.000001161 0.000010309 -0.000007121 33 1 -0.000039527 -0.000027464 0.000021440 34 1 0.000007507 -0.000027532 -0.000086927 35 1 -0.000008508 0.000010969 -0.000003650 36 1 0.000012598 -0.000007650 0.000013108 37 1 -0.000017245 0.000009872 0.000010576 38 1 0.000002377 -0.000025875 -0.000004863 39 1 -0.000001602 -0.000012279 0.000016952 40 1 -0.000003223 0.000025493 0.000007329 41 1 0.000007746 -0.000009921 -0.000008887 42 1 0.000049976 -0.000052961 0.000029430 43 1 -0.000000909 -0.000027522 -0.000017149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281201 RMS 0.000092351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438966 RMS 0.000070765 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -9.85D-06 DEPred=-1.23D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 2.1213D-01 1.0685D-01 Trust test= 7.98D-01 RLast= 3.56D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00566 0.01009 0.01173 0.01193 0.01240 Eigenvalues --- 0.01425 0.01535 0.01625 0.01689 0.01716 Eigenvalues --- 0.01759 0.01815 0.01841 0.01875 0.02020 Eigenvalues --- 0.02092 0.02122 0.02125 0.02169 0.02184 Eigenvalues --- 0.02192 0.02209 0.02226 0.02226 0.02254 Eigenvalues --- 0.02256 0.02259 0.02268 0.02279 0.02292 Eigenvalues --- 0.02337 0.02364 0.02493 0.02510 0.02552 Eigenvalues --- 0.02584 0.03572 0.05284 0.05530 0.06922 Eigenvalues --- 0.07037 0.08212 0.09309 0.12638 0.13314 Eigenvalues --- 0.15700 0.15970 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16048 Eigenvalues --- 0.16320 0.17052 0.20200 0.21972 0.22097 Eigenvalues --- 0.22350 0.22997 0.23453 0.23593 0.23687 Eigenvalues --- 0.23749 0.23936 0.24651 0.24914 0.24939 Eigenvalues --- 0.24980 0.24995 0.24999 0.25370 0.26083 Eigenvalues --- 0.26855 0.27725 0.28111 0.30224 0.34786 Eigenvalues --- 0.34906 0.35340 0.35452 0.35669 0.35785 Eigenvalues --- 0.35865 0.35887 0.35953 0.35977 0.36007 Eigenvalues --- 0.36276 0.36325 0.36384 0.36818 0.38243 Eigenvalues --- 0.40206 0.41285 0.42160 0.42801 0.42912 Eigenvalues --- 0.44383 0.44426 0.45060 0.46074 0.46161 Eigenvalues --- 0.46956 0.47020 0.47287 0.47375 0.48823 Eigenvalues --- 0.49151 0.51001 0.51882 0.52307 0.53057 Eigenvalues --- 0.53796 0.54277 0.54899 0.56545 0.57304 Eigenvalues --- 0.60372 0.64159 1.28735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.80421573D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82355 0.17230 0.00415 Iteration 1 RMS(Cart)= 0.00408291 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34534 0.00004 -0.00011 0.00047 0.00036 3.34569 R2 3.19672 0.00009 -0.00012 0.00057 0.00045 3.19717 R3 2.53627 -0.00018 0.00007 -0.00048 -0.00040 2.53587 R4 2.57542 -0.00005 -0.00001 -0.00013 -0.00014 2.57528 R5 1.82228 0.00015 -0.00024 0.00082 0.00058 1.82286 R6 2.66362 0.00019 -0.00005 0.00054 0.00049 2.66412 R7 2.56534 0.00001 0.00005 -0.00009 -0.00005 2.56529 R8 2.48582 -0.00011 0.00000 -0.00012 -0.00012 2.48571 R9 2.55355 0.00010 -0.00007 0.00038 0.00031 2.55386 R10 2.48835 -0.00003 0.00000 -0.00006 -0.00005 2.48829 R11 2.54362 0.00002 -0.00004 0.00011 0.00008 2.54370 R12 2.71676 -0.00011 0.00004 -0.00031 -0.00027 2.71648 R13 2.52336 -0.00009 -0.00001 -0.00015 -0.00016 2.52321 R14 2.53520 -0.00004 0.00004 -0.00011 -0.00007 2.53513 R15 2.18958 -0.00003 0.00001 -0.00005 -0.00004 2.18955 R16 2.03514 0.00001 -0.00006 0.00019 0.00013 2.03527 R17 2.03345 0.00004 -0.00006 0.00022 0.00016 2.03361 R18 2.91662 -0.00001 0.00010 -0.00035 -0.00025 2.91637 R19 2.04786 -0.00003 -0.00007 0.00016 0.00009 2.04795 R20 2.05723 0.00001 -0.00008 0.00021 0.00013 2.05736 R21 2.95649 0.00004 0.00028 -0.00055 -0.00027 2.95622 R22 2.77406 -0.00003 -0.00015 0.00034 0.00019 2.77425 R23 2.63473 0.00001 -0.00003 0.00008 0.00005 2.63478 R24 2.62713 0.00021 0.00009 0.00014 0.00024 2.62737 R25 2.61403 0.00001 -0.00002 0.00008 0.00006 2.61409 R26 2.03902 0.00003 -0.00005 0.00021 0.00015 2.03917 R27 2.63675 0.00005 0.00002 0.00007 0.00009 2.63684 R28 2.59159 -0.00017 0.00004 -0.00044 -0.00040 2.59120 R29 2.04906 0.00001 -0.00004 0.00012 0.00008 2.04914 R30 2.56922 -0.00009 0.00001 -0.00020 -0.00019 2.56903 R31 2.61461 -0.00018 -0.00004 -0.00013 -0.00018 2.61444 R32 2.04181 -0.00001 -0.00004 0.00005 0.00001 2.04182 R33 2.63037 -0.00004 0.00003 -0.00022 -0.00018 2.63019 R34 2.03507 0.00000 -0.00005 0.00012 0.00007 2.03514 R35 2.77470 0.00000 0.00002 -0.00004 -0.00002 2.77468 R36 2.64010 -0.00001 0.00002 -0.00008 -0.00005 2.64004 R37 2.64088 0.00006 0.00001 0.00008 0.00009 2.64097 R38 2.61175 -0.00008 -0.00001 -0.00013 -0.00013 2.61162 R39 2.04229 0.00003 -0.00007 0.00023 0.00016 2.04245 R40 2.64076 0.00003 0.00001 0.00004 0.00005 2.64081 R41 2.04102 0.00002 -0.00006 0.00018 0.00012 2.04115 R42 2.64107 0.00002 0.00001 0.00000 0.00001 2.64109 R43 2.69901 -0.00003 -0.00002 -0.00003 -0.00005 2.69897 R44 2.61134 -0.00006 -0.00002 -0.00006 -0.00008 2.61126 R45 2.04124 0.00003 -0.00005 0.00019 0.00013 2.04137 R46 2.04059 0.00000 -0.00005 0.00011 0.00007 2.04065 A1 1.55306 -0.00012 -0.00001 -0.00031 -0.00032 1.55274 A2 1.89830 -0.00007 0.00025 -0.00096 -0.00072 1.89758 A3 1.78785 0.00010 -0.00017 0.00080 0.00063 1.78848 A4 1.78347 0.00001 -0.00020 0.00073 0.00054 1.78400 A5 1.91518 -0.00002 0.00014 -0.00045 -0.00031 1.91486 A6 2.10190 0.00004 0.00003 0.00007 0.00010 2.10200 A7 2.25696 -0.00001 -0.00018 0.00041 0.00023 2.25718 A8 1.95954 -0.00011 -0.00008 -0.00015 -0.00023 1.95931 A9 2.01263 -0.00006 0.00021 -0.00088 -0.00068 2.01195 A10 2.14969 0.00004 -0.00009 0.00042 0.00033 2.15002 A11 2.12085 0.00002 -0.00012 0.00046 0.00034 2.12119 A12 1.92548 -0.00003 0.00002 -0.00019 -0.00017 1.92531 A13 2.21855 0.00002 0.00004 0.00004 0.00008 2.21863 A14 2.13916 0.00001 -0.00006 0.00015 0.00009 2.13925 A15 1.93568 -0.00011 0.00001 -0.00043 -0.00042 1.93526 A16 1.87664 0.00006 0.00014 0.00042 0.00056 1.87720 A17 1.91995 -0.00001 -0.00019 -0.00011 -0.00030 1.91965 A18 1.92438 0.00009 0.00019 0.00023 0.00043 1.92481 A19 1.88564 0.00000 -0.00012 -0.00011 -0.00023 1.88540 A20 1.92190 -0.00003 -0.00004 0.00001 -0.00003 1.92187 A21 1.83306 -0.00009 -0.00013 -0.00023 -0.00036 1.83270 A22 1.94161 0.00005 0.00008 -0.00035 -0.00027 1.94134 A23 1.96069 -0.00012 -0.00025 -0.00083 -0.00108 1.95961 A24 1.91297 0.00013 0.00019 0.00053 0.00072 1.91369 A25 1.97215 0.00013 -0.00002 0.00085 0.00083 1.97298 A26 1.84516 -0.00008 0.00013 0.00007 0.00019 1.84536 A27 2.09234 -0.00003 -0.00018 0.00013 -0.00005 2.09229 A28 2.11171 0.00012 0.00023 -0.00011 0.00012 2.11183 A29 2.07493 -0.00009 -0.00004 -0.00007 -0.00011 2.07483 A30 2.07653 0.00004 0.00003 0.00011 0.00014 2.07667 A31 2.13349 0.00004 -0.00009 0.00027 0.00018 2.13367 A32 2.07057 -0.00008 0.00007 -0.00050 -0.00043 2.07015 A33 2.06764 0.00002 -0.00005 0.00020 0.00015 2.06778 A34 2.08980 -0.00002 0.00004 -0.00012 -0.00007 2.08972 A35 2.12367 0.00000 -0.00000 -0.00004 -0.00004 2.12363 A36 2.05216 -0.00003 0.00001 -0.00027 -0.00026 2.05190 A37 2.07427 0.00002 -0.00001 0.00018 0.00017 2.07444 A38 2.15431 0.00001 -0.00000 0.00009 0.00009 2.15440 A39 2.12626 0.00011 -0.00004 0.00063 0.00059 2.12686 A40 2.06011 0.00009 0.00014 0.00005 0.00019 2.06031 A41 2.11526 -0.00006 -0.00018 0.00031 0.00013 2.11539 A42 2.10623 -0.00002 0.00003 -0.00034 -0.00031 2.10591 A43 2.23051 -0.00044 -0.00021 -0.00088 -0.00110 2.22942 A44 2.04329 0.00023 0.00013 0.00053 0.00066 2.04396 A45 2.00915 0.00021 0.00008 0.00034 0.00043 2.00958 A46 1.96561 0.00015 0.00008 0.00022 0.00030 1.96590 A47 2.19218 -0.00031 -0.00016 -0.00047 -0.00063 2.19155 A48 2.12424 0.00017 0.00008 0.00023 0.00031 2.12455 A49 1.94681 0.00002 0.00003 -0.00001 0.00002 1.94684 A50 2.10259 0.00001 -0.00008 0.00026 0.00018 2.10277 A51 2.23372 -0.00003 0.00005 -0.00025 -0.00019 2.23353 A52 1.99971 0.00006 -0.00002 0.00026 0.00023 1.99994 A53 2.09218 -0.00001 0.00005 -0.00017 -0.00012 2.09206 A54 2.19124 -0.00006 -0.00003 -0.00009 -0.00012 2.19112 A55 2.12283 -0.00002 -0.00007 0.00012 0.00004 2.12288 A56 2.08036 0.00003 0.00003 0.00004 0.00007 2.08042 A57 2.07999 -0.00001 0.00004 -0.00015 -0.00011 2.07988 A58 2.10579 0.00002 -0.00002 0.00012 0.00009 2.10588 A59 2.10378 -0.00001 0.00005 -0.00016 -0.00011 2.10367 A60 2.07359 -0.00001 -0.00002 0.00004 0.00002 2.07360 A61 2.09008 0.00001 -0.00005 0.00015 0.00011 2.09019 A62 2.10211 -0.00001 -0.00002 0.00003 0.00001 2.10212 A63 2.09100 -0.00001 0.00007 -0.00019 -0.00012 2.09088 A64 2.09470 -0.00003 0.00009 -0.00033 -0.00024 2.09446 A65 2.09260 -0.00001 -0.00004 0.00007 0.00003 2.09263 A66 2.09588 0.00005 -0.00005 0.00026 0.00021 2.09609 A67 2.09064 0.00003 -0.00006 0.00025 0.00019 2.09083 A68 2.09059 -0.00002 0.00008 -0.00025 -0.00017 2.09042 A69 2.10195 -0.00001 -0.00001 -0.00000 -0.00001 2.10194 A70 2.10516 -0.00001 0.00000 -0.00004 -0.00004 2.10512 A71 2.07494 -0.00001 0.00006 -0.00019 -0.00013 2.07481 A72 2.10308 0.00002 -0.00006 0.00023 0.00017 2.10326 A73 3.13904 0.00010 0.00038 0.00314 0.00352 3.14256 A74 3.14126 0.00000 0.00003 0.00007 0.00010 3.14136 D1 -0.00422 0.00006 0.00052 0.00093 0.00145 -0.00276 D2 3.08622 0.00004 0.00043 0.00049 0.00092 3.08714 D3 -0.00174 -0.00006 -0.00057 -0.00087 -0.00144 -0.00318 D4 3.12951 -0.00002 -0.00019 -0.00037 -0.00056 3.12896 D5 -2.87360 -0.00003 -0.00070 0.00183 0.00113 -2.87247 D6 -0.80542 0.00009 -0.00051 0.00214 0.00163 -0.80378 D7 1.25927 -0.00005 -0.00045 0.00144 0.00098 1.26025 D8 0.00379 0.00003 0.00009 0.00054 0.00063 0.00442 D9 3.13890 -0.00000 0.00005 -0.00026 -0.00021 3.13869 D10 -0.01334 -0.00001 -0.00005 -0.00020 -0.00025 -0.01359 D11 3.13023 -0.00003 0.00002 -0.00090 -0.00089 3.12935 D12 -0.01502 0.00002 0.00005 0.00046 0.00051 -0.01451 D13 -3.02468 0.00002 0.00015 0.00025 0.00040 -3.02428 D14 0.00697 -0.00003 -0.00009 -0.00062 -0.00072 0.00625 D15 -3.12826 -0.00000 -0.00005 0.00016 0.00011 -3.12815 D16 0.01881 -0.00000 0.00000 -0.00018 -0.00017 0.01864 D17 -3.12466 0.00001 -0.00006 0.00049 0.00043 -3.12423 D18 3.01326 0.00000 -0.00008 0.00002 -0.00007 3.01320 D19 -0.13020 0.00002 -0.00015 0.00068 0.00053 -0.12967 D20 1.73766 0.00006 0.00044 0.00018 0.00061 1.73827 D21 -0.36753 -0.00002 0.00010 -0.00012 -0.00001 -0.36755 D22 -2.46053 -0.00001 0.00017 -0.00031 -0.00014 -2.46066 D23 -1.24320 0.00006 0.00052 -0.00000 0.00052 -1.24268 D24 2.93480 -0.00002 0.00019 -0.00030 -0.00010 2.93469 D25 0.84180 -0.00002 0.00026 -0.00049 -0.00023 0.84158 D26 0.00922 -0.00004 -0.00031 -0.00074 -0.00105 0.00817 D27 -3.08348 -0.00001 -0.00022 -0.00029 -0.00051 -3.08399 D28 -0.01080 -0.00001 -0.00013 0.00006 -0.00007 -0.01087 D29 -3.14126 0.00001 0.00013 0.00005 0.00019 -3.14107 D30 1.21114 0.00001 -0.00179 -0.00013 -0.00192 1.20922 D31 -0.87624 -0.00006 -0.00191 0.00014 -0.00177 -0.87800 D32 -2.92909 -0.00013 -0.00219 -0.00082 -0.00301 -2.93210 D33 -2.99538 0.00007 -0.00148 0.00026 -0.00122 -2.99660 D34 1.20042 0.00000 -0.00160 0.00054 -0.00106 1.19936 D35 -0.85243 -0.00006 -0.00188 -0.00042 -0.00230 -0.85473 D36 -0.89431 0.00009 -0.00149 0.00034 -0.00115 -0.89546 D37 -2.98169 0.00002 -0.00161 0.00061 -0.00100 -2.98269 D38 1.24865 -0.00005 -0.00189 -0.00035 -0.00224 1.24641 D39 -0.06918 -0.00010 -0.00021 -0.00310 -0.00331 -0.07249 D40 -3.11123 -0.00010 -0.00034 -0.00258 -0.00292 -3.11415 D41 1.95030 -0.00010 -0.00020 -0.00327 -0.00347 1.94683 D42 -1.09175 -0.00011 -0.00033 -0.00275 -0.00308 -1.09483 D43 -2.20222 0.00007 -0.00004 -0.00192 -0.00196 -2.20418 D44 1.03891 0.00006 -0.00017 -0.00140 -0.00157 1.03735 D45 0.09122 -0.00005 -0.00015 -0.00101 -0.00116 0.09006 D46 -3.02627 -0.00004 -0.00029 -0.00048 -0.00077 -3.02704 D47 -1.97897 0.00007 0.00020 -0.00071 -0.00051 -1.97948 D48 1.18672 0.00008 0.00006 -0.00018 -0.00012 1.18660 D49 2.21199 -0.00011 -0.00010 -0.00188 -0.00199 2.21000 D50 -0.90550 -0.00010 -0.00025 -0.00135 -0.00160 -0.90711 D51 -3.07387 -0.00000 -0.00011 0.00036 0.00025 -3.07362 D52 -0.01066 -0.00004 0.00025 -0.00156 -0.00131 -0.01197 D53 -0.02973 0.00001 0.00003 -0.00015 -0.00012 -0.02985 D54 3.03348 -0.00002 0.00039 -0.00207 -0.00168 3.03180 D55 0.05163 -0.00003 0.00032 -0.00093 -0.00061 0.05102 D56 3.13341 -0.00000 0.00012 -0.00052 -0.00039 3.13302 D57 -2.99139 -0.00004 0.00020 -0.00042 -0.00023 -2.99162 D58 0.09039 -0.00001 0.00000 -0.00001 -0.00001 0.09038 D59 3.14108 -0.00001 0.00001 -0.00045 -0.00044 3.14064 D60 -0.07015 -0.00000 -0.00008 0.00028 0.00020 -0.06995 D61 0.07502 0.00002 -0.00033 0.00137 0.00103 0.07605 D62 -3.13620 0.00003 -0.00042 0.00210 0.00167 -3.13453 D63 -3.10382 0.00000 0.00000 0.00048 0.00048 -3.10334 D64 0.11030 0.00001 -0.00003 0.00047 0.00043 0.11074 D65 0.10826 -0.00001 0.00010 -0.00028 -0.00017 0.10809 D66 -2.96080 -0.00000 0.00006 -0.00028 -0.00022 -2.96102 D67 -0.04675 0.00001 -0.00006 0.00011 0.00005 -0.04671 D68 3.01870 0.00000 -0.00003 0.00012 0.00010 3.01880 D69 3.02812 0.00003 -0.00017 0.00044 0.00026 3.02839 D70 -0.05175 -0.00000 0.00001 0.00002 0.00004 -0.05171 D71 0.09387 -0.00000 -0.00003 0.00001 -0.00002 0.09385 D72 -3.10324 -0.00002 -0.00013 -0.00047 -0.00060 -3.10383 D73 -3.07142 -0.00001 0.00011 -0.00051 -0.00039 -3.07182 D74 0.01466 -0.00003 0.00001 -0.00099 -0.00097 0.01368 D75 0.00749 0.00005 0.00054 0.00066 0.00120 0.00869 D76 3.13721 0.00004 0.00026 0.00067 0.00093 3.13814 D77 -3.12280 0.00001 0.00012 0.00012 0.00023 -3.12257 D78 0.00692 -0.00001 -0.00017 0.00012 -0.00004 0.00688 D79 -3.05332 -0.00001 -0.00014 -0.00027 -0.00042 -3.05374 D80 0.08774 -0.00001 -0.00011 -0.00026 -0.00037 0.08737 D81 0.10072 0.00000 0.00015 -0.00029 -0.00013 0.10059 D82 -3.04140 0.00001 0.00019 -0.00028 -0.00009 -3.04149 D83 -3.13837 0.00000 0.00001 -0.00001 -0.00000 -3.13837 D84 0.01121 0.00000 -0.00001 0.00007 0.00005 0.01126 D85 0.00375 -0.00000 -0.00002 -0.00002 -0.00005 0.00370 D86 -3.12986 -0.00000 -0.00005 0.00006 0.00001 -3.12985 D87 3.13862 -0.00000 -0.00001 -0.00001 -0.00002 3.13860 D88 -0.00188 -0.00000 0.00000 -0.00010 -0.00010 -0.00197 D89 -0.00349 0.00000 0.00003 0.00000 0.00003 -0.00347 D90 3.13920 0.00000 0.00004 -0.00009 -0.00005 3.13915 D91 -0.00137 0.00000 0.00000 0.00004 0.00004 -0.00133 D92 -3.14017 0.00000 -0.00001 0.00005 0.00004 -3.14014 D93 3.13237 0.00000 0.00003 -0.00004 -0.00001 3.13236 D94 -0.00643 0.00000 0.00002 -0.00004 -0.00002 -0.00645 D95 -0.00131 -0.00000 0.00001 -0.00003 -0.00001 -0.00132 D96 -3.14151 -0.00000 0.00000 -0.00006 -0.00006 -3.14157 D97 3.13751 0.00000 0.00003 -0.00004 -0.00001 3.13750 D98 -0.00269 -0.00000 0.00001 -0.00007 -0.00006 -0.00275 D99 0.00156 -0.00000 -0.00001 0.00000 -0.00001 0.00155 D100 -3.14086 -0.00000 -0.00001 0.00001 -0.00000 -3.14086 D101 -3.14142 0.00000 0.00000 0.00004 0.00004 -3.14138 D102 -0.00065 0.00000 -0.00000 0.00005 0.00004 -0.00061 D103 0.00086 -0.00000 -0.00001 0.00001 0.00000 0.00086 D104 3.14133 0.00000 -0.00002 0.00010 0.00008 3.14142 D105 -3.13990 -0.00000 -0.00001 0.00000 -0.00001 -3.13991 D106 0.00057 0.00000 -0.00002 0.00009 0.00008 0.00065 Item Value Threshold Converged? Maximum Force 0.000439 0.000002 NO RMS Force 0.000071 0.000001 NO Maximum Displacement 0.020354 0.000006 NO RMS Displacement 0.004083 0.000004 NO Predicted change in Energy=-2.902526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229738 5.328849 7.763862 2 9 0 -0.195929 7.356231 1.464326 3 9 0 3.058959 10.104596 4.836189 4 8 0 2.795242 5.893649 5.092322 5 1 0 1.847124 5.717816 5.066988 6 7 0 4.815853 6.250803 1.483446 7 7 0 4.790571 8.246229 2.542076 8 7 0 4.712490 7.232274 3.432137 9 7 0 1.925186 7.700991 8.772513 10 7 0 -0.169664 9.204192 15.904640 11 6 0 4.854818 7.604780 1.393929 12 6 0 4.715323 6.054612 2.780220 13 6 0 4.479645 7.502085 4.824759 14 6 0 2.994923 7.286066 5.186197 15 6 0 2.088805 8.058004 4.171159 16 6 0 1.295227 7.349272 3.270102 17 6 0 0.563510 8.048643 2.327217 18 6 0 0.535743 9.443597 2.308502 19 6 0 1.363338 10.106451 3.177933 20 6 0 2.146783 9.443407 4.069420 21 6 0 2.644000 7.810503 6.511734 22 6 0 2.260405 7.094087 7.631411 23 6 0 1.762396 5.489026 9.381996 24 6 0 1.654050 6.826183 9.752771 25 6 0 1.265554 7.314591 11.081842 26 6 0 1.075855 6.442216 12.156426 27 6 0 0.706468 6.923526 13.398136 28 6 0 0.521916 8.296335 13.583108 29 6 0 0.712411 9.177292 12.514969 30 6 0 1.081453 8.686105 11.277240 31 6 0 0.140206 8.797003 14.865088 32 1 0 4.939177 8.131561 0.458327 33 1 0 4.644497 5.109801 3.290508 34 1 0 1.286837 6.270801 3.234766 35 1 0 -0.179100 9.944217 1.664908 36 1 0 2.663001 8.883464 6.637579 37 1 0 1.579528 4.616826 9.986680 38 1 0 1.222834 5.378603 12.032745 39 1 0 0.562048 6.246036 14.226887 40 1 0 0.569397 10.237843 12.662315 41 1 0 1.231552 9.356376 10.443980 42 1 0 4.765767 8.530682 5.010733 43 1 0 5.077065 6.830381 5.438917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048283 0.000000 3 F 5.662740 5.432980 0.000000 4 O 2.788533 4.924287 4.226964 0.000000 5 H 2.751512 4.453947 4.556934 0.964616 0.000000 6 N 6.854313 5.132279 5.401785 4.151435 4.683929 7 N 6.506613 5.178689 3.422712 4.002465 4.629463 8 N 5.343306 5.289633 3.599411 2.867747 3.629964 9 N 2.595609 7.617585 4.749464 4.191335 4.203569 10 N 9.329935 14.558102 11.564831 11.690020 11.561875 11 C 7.255821 5.057349 4.617721 4.565954 5.108641 12 C 5.616186 5.248446 4.834555 3.009724 3.683653 13 C 4.292244 5.759755 2.965053 2.344328 3.189429 14 C 3.325742 4.902936 2.840901 1.409791 1.947064 15 C 4.513941 3.611016 2.360509 2.456019 2.517419 16 C 5.014908 2.341884 3.627008 2.772972 2.488984 17 C 6.303229 1.341925 4.092573 4.155771 3.819262 18 C 7.040009 2.367505 3.632182 5.045505 4.817718 19 C 6.678838 3.596037 2.371697 4.843855 4.802363 20 C 5.530404 4.078127 1.362781 3.750681 3.868457 21 C 2.810345 5.809293 2.870976 2.389965 2.664890 22 C 1.770465 6.643435 4.184987 2.859033 2.939589 23 C 1.691870 8.367258 6.606733 4.430778 4.321900 24 C 2.555227 8.508918 6.074087 4.887916 4.818954 25 C 3.985200 9.728016 7.071677 6.342978 6.250311 26 C 4.676072 10.806196 8.422089 7.291007 7.167966 27 C 6.050487 11.975700 9.431880 8.626133 8.494873 28 C 6.751759 12.176369 9.285202 9.112318 8.996067 29 C 6.299668 11.236461 8.082687 8.379509 8.290233 30 C 4.993351 9.984666 6.885476 6.999150 6.925621 31 C 8.174451 13.482183 10.526525 10.534972 10.411423 32 H 8.280525 5.289847 5.156914 5.574820 6.052000 33 H 5.088216 5.640134 5.463610 2.698277 3.369103 34 H 4.721128 2.551707 4.516963 2.422405 1.994180 35 H 8.018813 2.595802 4.535171 6.082843 5.791562 36 H 3.753866 6.104791 2.212002 3.368130 3.626808 37 H 2.422948 9.126177 7.670195 5.202209 5.048481 38 H 4.386308 10.845063 8.803225 7.134929 7.001898 39 H 6.737442 12.833161 10.455058 9.410186 9.264674 40 H 7.130904 11.588113 8.213642 9.007286 8.930410 41 H 4.939674 9.309805 5.945298 6.563219 6.521510 42 H 4.925737 6.210859 2.328275 3.292958 4.053869 43 H 3.970797 6.624074 3.893137 2.490846 3.436371 6 7 8 9 10 6 N 0.000000 7 N 2.258996 0.000000 8 N 2.184346 1.351447 0.000000 9 N 7.974303 6.879394 6.042217 0.000000 10 N 15.541837 14.285647 13.538361 7.583880 0.000000 11 C 1.357492 1.316749 2.076851 7.939490 15.439050 12 C 1.315379 2.205802 1.346065 6.811975 14.353862 13 C 3.583729 2.420963 1.437501 4.706336 12.135774 14 C 4.254165 3.337310 2.455536 3.765391 11.339261 15 C 4.233978 3.160519 2.848106 4.618083 12.003708 16 C 4.097997 3.681302 3.423103 5.549513 12.853722 17 C 4.693250 4.237127 4.370508 6.596732 13.646217 18 C 5.403146 4.426264 4.857749 6.837447 13.616529 19 C 5.445839 3.951033 4.420671 6.115656 12.850418 20 C 4.899378 3.279577 3.446460 5.020379 12.062155 21 C 5.695023 4.533851 3.754586 2.374829 9.903825 22 C 6.711103 5.799180 4.864742 1.335223 8.877167 23 C 8.502411 7.972234 6.866061 2.300165 7.751141 24 C 8.871854 7.990520 7.033447 1.341532 6.842978 25 C 10.289095 9.285542 8.390837 2.432575 5.374925 26 C 11.310911 10.463713 9.484857 3.709008 4.819641 27 C 12.621388 11.674051 10.745449 4.846247 3.500230 28 C 13.000919 11.837580 11.033374 5.046327 2.586890 29 C 12.128358 10.814659 10.113435 4.201935 3.502663 30 C 10.760801 9.500217 8.766054 2.820637 4.821466 31 C 14.401846 13.182787 12.412354 6.442582 1.158659 32 H 2.145537 2.092187 3.115068 8.854108 16.304581 33 H 2.143996 3.227796 2.128280 6.645397 14.108739 34 H 3.939730 4.081456 3.563493 5.754961 13.086324 35 H 6.214803 5.324492 5.865610 7.744556 14.258951 36 H 6.175011 4.658945 4.147493 2.549619 9.695631 37 H 9.243845 8.882876 7.721273 3.332529 7.689333 38 H 11.178472 10.536831 9.464896 4.063975 5.618340 39 H 13.434663 12.586341 11.607130 5.807342 3.478641 40 H 12.605395 11.144687 10.554376 4.837803 3.482430 41 H 10.138193 8.737226 8.111392 2.452596 5.639625 42 H 4.200251 2.485115 2.044668 4.786259 11.978702 43 H 4.006232 3.237034 2.078846 4.669600 11.945480 11 12 13 14 15 11 C 0.000000 12 C 2.084295 0.000000 13 C 3.452809 2.516120 0.000000 14 C 4.235809 3.203901 1.543276 0.000000 15 C 3.945789 3.584256 2.540149 1.564366 0.000000 16 C 4.031873 3.689606 3.546947 2.562105 1.394263 17 C 4.413997 4.628059 4.676810 3.829759 2.393059 18 C 4.782479 5.401540 5.065114 4.357021 2.793092 19 C 4.650963 5.273650 4.382479 3.827501 2.389338 20 C 4.227559 4.443351 3.127541 2.573062 1.390343 21 C 5.578706 4.614946 2.512091 1.468070 2.418221 22 C 6.774803 5.535448 3.601220 2.560360 3.596099 23 C 8.823191 7.254179 5.674880 4.727918 5.818850 24 C 8.984507 7.653965 5.720676 4.781530 5.732433 25 C 10.335506 9.077741 7.036806 6.144117 6.999140 26 C 11.465751 10.065247 8.152451 7.278667 8.209831 27 C 12.719037 11.382709 9.384796 8.532550 9.398670 28 C 12.954858 11.803066 9.643813 8.811613 9.544460 29 C 11.971209 10.979060 8.725692 7.905536 8.530324 30 C 10.634255 9.608804 7.388107 6.536229 7.204558 31 C 14.322049 13.209710 11.014344 10.203592 10.895104 32 H 1.077018 3.123303 4.435441 5.181480 4.681362 33 H 3.141045 1.076140 2.846775 3.324283 3.999876 34 H 4.230682 3.465237 3.773349 2.785032 2.171193 35 H 5.557583 6.350459 6.136169 5.435040 3.870721 36 H 5.825373 5.205156 2.914571 2.183659 2.663516 37 H 9.669063 7.989588 6.586413 5.672110 6.776530 38 H 11.459999 9.912804 8.189693 7.324885 8.350667 39 H 13.599958 12.178363 10.262809 9.419906 10.331112 40 H 12.339950 11.504083 9.176148 8.395743 8.897192 41 H 9.904522 9.042761 6.750122 5.919455 6.462889 42 H 3.734501 3.332965 1.083727 2.171577 2.845073 43 H 4.124441 2.793089 1.088709 2.146353 3.470442 16 17 18 19 20 16 C 0.000000 17 C 1.383315 0.000000 18 C 2.426456 1.395357 0.000000 19 C 2.759560 2.366014 1.371204 0.000000 20 C 2.397802 2.736310 2.386689 1.359472 0.000000 21 C 3.541201 4.679245 4.977841 4.245669 2.979681 22 C 4.474115 5.650230 6.068609 5.450920 4.268488 23 C 6.405780 7.599926 8.196196 7.744047 6.633879 24 C 6.513630 7.604113 7.969856 7.353446 6.276394 25 C 7.811874 8.813352 9.057417 8.383068 7.381226 26 C 8.935191 9.972786 10.309298 9.701680 8.692163 27 C 10.154062 11.128862 11.373649 10.724507 9.769813 28 C 10.385231 11.258693 11.332834 10.594913 9.719373 29 C 9.441869 10.251161 10.211469 9.405705 8.570620 30 C 8.120781 8.987633 9.017198 8.227735 7.325374 31 C 11.741964 12.567317 12.579443 11.823718 10.999575 32 H 4.668664 4.758790 4.953263 4.907450 4.749567 33 H 4.029052 5.120466 6.052106 5.978728 5.062155 34 H 1.079082 2.123103 3.389504 3.836834 3.391398 35 H 3.388808 2.140870 1.084359 2.166722 3.382636 36 H 3.945181 4.866622 4.855913 3.892811 2.678705 37 H 7.256688 8.454410 9.129164 8.748815 7.657130 38 H 8.981798 10.087671 10.562063 10.038924 8.988374 39 H 11.036568 12.035429 12.339894 11.731336 10.766090 40 H 9.853138 10.564416 10.384286 9.518461 8.772521 41 H 7.449634 8.248533 8.165645 7.305849 6.440515 42 H 4.058347 5.009250 5.101821 4.173575 2.928859 43 H 4.390365 5.615961 6.103442 5.443937 4.158122 21 22 23 24 25 21 C 0.000000 22 C 1.383500 0.000000 23 C 3.795377 2.426682 0.000000 24 C 3.528910 2.222523 1.391834 0.000000 25 C 4.799160 3.597754 2.543426 1.468299 0.000000 26 C 6.016131 4.722696 3.012867 2.501859 1.397052 27 C 7.208557 5.974859 4.393422 3.767768 2.414689 28 C 7.398892 6.315888 5.202798 4.256119 2.788036 29 C 6.452750 5.530386 4.951898 3.747550 2.414430 30 C 5.091000 4.149280 3.778485 2.472081 1.397543 31 C 8.776144 7.727953 6.605945 5.684333 4.216266 32 H 6.481871 7.726921 9.833962 9.943981 11.270405 33 H 4.655328 5.335234 6.749559 7.324588 8.774010 34 H 3.866664 4.577786 6.214964 6.551922 7.916221 35 H 6.001196 7.047949 9.119846 8.859803 9.883351 36 H 1.080483 2.086062 4.457030 3.867144 4.915861 37 H 4.838174 3.485357 1.076948 2.222955 2.928463 38 H 6.198017 4.836443 2.707359 2.734907 2.157334 39 H 8.142829 6.863229 5.048452 4.641848 3.395296 40 H 6.930051 6.168688 5.893641 4.613170 3.395281 41 H 4.455030 3.753270 4.045491 2.656718 2.139372 42 H 2.696953 3.899820 6.113906 5.922417 7.112576 43 H 2.833969 3.579126 5.322981 5.506939 6.826762 26 27 28 29 30 26 C 0.000000 27 C 1.382010 0.000000 28 C 2.404169 1.397454 0.000000 29 C 2.782317 2.420637 1.397603 0.000000 30 C 2.409987 2.783074 2.404585 1.381821 0.000000 31 C 3.709085 2.445919 1.428232 2.448490 3.710916 32 H 12.434816 13.667986 13.849159 12.818803 11.499497 33 H 9.649613 10.998264 11.536346 10.821112 9.448446 34 H 8.925801 10.200832 10.572420 9.741654 8.399837 35 H 11.131526 12.148146 12.051989 10.913606 9.775928 36 H 6.239903 7.305786 7.291730 6.199584 4.905782 37 H 2.879849 4.209647 5.252772 5.286018 4.297983 38 H 1.080820 2.125491 3.377583 3.863044 3.395636 39 H 2.142264 1.080128 2.149369 3.397872 3.863177 40 H 3.862540 3.397782 2.149319 1.080247 2.142084 41 H 3.383643 3.862837 3.388420 2.142562 1.079868 42 H 8.308915 9.455654 9.568218 8.553441 7.271000 43 H 7.828491 9.080746 9.445964 8.638790 7.314003 31 32 33 34 35 31 C 0.000000 32 H 15.199596 0.000000 33 H 12.955887 4.152002 0.000000 34 H 11.956624 4.950821 3.553155 0.000000 35 H 13.253786 5.562222 7.020060 4.255279 0.000000 36 H 8.606037 6.627933 5.419386 4.505438 5.824963 37 H 6.583646 10.697202 7.380772 6.957705 10.036223 38 H 4.569432 12.464234 9.391845 8.843334 11.415003 39 H 2.663209 14.570096 11.728675 11.016018 13.115989 40 H 2.666915 13.132735 11.433898 10.253332 11.026760 41 H 4.588042 10.721936 8.991872 7.841977 8.911095 42 H 10.889217 4.573158 3.830967 4.512658 6.135498 43 H 10.820946 5.149599 2.786247 4.420095 7.180974 36 37 38 39 40 36 H 0.000000 37 H 5.531238 0.000000 38 H 6.592870 2.212220 0.000000 39 H 8.304674 4.654991 2.450171 0.000000 40 H 6.520349 6.306760 4.943233 4.287477 0.000000 41 H 4.094066 4.774258 4.283331 4.942958 2.477184 42 H 2.681923 7.087344 8.473289 10.384043 8.892166 43 H 3.388163 6.149369 7.774401 9.897234 9.171005 41 42 43 41 H 0.000000 42 H 6.533959 0.000000 43 H 6.798476 1.780806 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3372196 0.0584446 0.0557136 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7219911020 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6867301279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.002258 -0.000633 0.000256 Rot= 1.000000 0.000011 -0.000007 -0.000089 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3429 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 932 565. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914605 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007019 -0.000041190 0.000027095 2 9 0.000011741 0.000007470 0.000035009 3 9 0.000020059 0.000009245 -0.000024407 4 8 -0.000147199 -0.000138719 0.000062938 5 1 0.000124473 0.000016396 -0.000044841 6 7 -0.000028186 -0.000144564 -0.000011927 7 7 -0.000030631 0.000163799 0.000060198 8 7 0.000004643 0.000038691 -0.000140708 9 7 -0.000010738 -0.000004771 -0.000039361 10 7 -0.000004986 -0.000077240 0.000049519 11 6 0.000028325 -0.000092796 0.000224310 12 6 0.000022195 -0.000007630 -0.000139746 13 6 0.000010241 0.000018127 -0.000005331 14 6 0.000036452 0.000165877 -0.000081088 15 6 -0.000011466 -0.000069636 0.000042666 16 6 0.000000471 0.000013099 0.000005853 17 6 -0.000013063 -0.000071430 -0.000061152 18 6 0.000008140 0.000062755 -0.000003237 19 6 0.000012691 0.000006146 0.000021490 20 6 -0.000042249 0.000045408 -0.000015376 21 6 -0.000014740 -0.000004322 0.000055512 22 6 0.000012765 0.000045767 -0.000007169 23 6 -0.000000136 -0.000015126 0.000014146 24 6 0.000016420 -0.000019532 0.000003776 25 6 -0.000000612 -0.000016440 0.000008343 26 6 -0.000001500 -0.000040967 0.000022131 27 6 0.000006886 -0.000038275 -0.000007389 28 6 -0.000007385 -0.000087267 0.000058651 29 6 0.000002998 0.000045074 -0.000021142 30 6 -0.000009524 0.000047885 0.000026928 31 6 0.000017743 0.000162882 -0.000115676 32 1 -0.000010836 -0.000018005 0.000047642 33 1 0.000003709 0.000031149 -0.000027369 34 1 -0.000000745 0.000013652 -0.000010380 35 1 0.000003850 -0.000009399 0.000014436 36 1 0.000003555 -0.000027551 -0.000002480 37 1 -0.000000652 0.000024850 -0.000014402 38 1 -0.000007870 0.000030385 0.000009962 39 1 0.000005342 0.000006690 -0.000022046 40 1 0.000004831 -0.000017124 -0.000006544 41 1 -0.000005556 -0.000008962 0.000023182 42 1 0.000006912 -0.000028002 0.000006982 43 1 -0.000009346 0.000023603 -0.000019000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224310 RMS 0.000053678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197156 RMS 0.000036075 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.20D-06 DEPred=-2.90D-06 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 2.1213D-01 3.5510D-02 Trust test= 7.58D-01 RLast= 1.18D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00557 0.00956 0.01105 0.01189 0.01241 Eigenvalues --- 0.01352 0.01525 0.01630 0.01713 0.01716 Eigenvalues --- 0.01758 0.01841 0.01867 0.01931 0.02040 Eigenvalues --- 0.02092 0.02122 0.02125 0.02184 0.02189 Eigenvalues --- 0.02192 0.02225 0.02226 0.02236 0.02255 Eigenvalues --- 0.02256 0.02259 0.02266 0.02289 0.02337 Eigenvalues --- 0.02364 0.02423 0.02491 0.02510 0.02556 Eigenvalues --- 0.02672 0.03852 0.05295 0.05547 0.06890 Eigenvalues --- 0.07043 0.08090 0.09299 0.12617 0.13197 Eigenvalues --- 0.15560 0.15970 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16029 0.16089 Eigenvalues --- 0.16309 0.17047 0.20005 0.21917 0.22019 Eigenvalues --- 0.22814 0.23000 0.23432 0.23600 0.23681 Eigenvalues --- 0.23731 0.24001 0.24771 0.24937 0.24969 Eigenvalues --- 0.24981 0.24995 0.25122 0.25305 0.26101 Eigenvalues --- 0.27466 0.28104 0.29751 0.32203 0.34457 Eigenvalues --- 0.34910 0.35315 0.35455 0.35618 0.35799 Eigenvalues --- 0.35865 0.35887 0.35954 0.35995 0.36037 Eigenvalues --- 0.36323 0.36352 0.36627 0.36929 0.37913 Eigenvalues --- 0.40083 0.41299 0.42130 0.42220 0.42928 Eigenvalues --- 0.44265 0.44487 0.45049 0.46060 0.46159 Eigenvalues --- 0.46971 0.47203 0.47312 0.47372 0.48742 Eigenvalues --- 0.49261 0.50931 0.52220 0.52449 0.52810 Eigenvalues --- 0.54144 0.54303 0.55398 0.56707 0.57116 Eigenvalues --- 0.60625 0.65322 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.94124601D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13633 0.08985 -0.16843 -0.05775 Iteration 1 RMS(Cart)= 0.00109400 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34569 0.00004 0.00019 0.00003 0.00022 3.34591 R2 3.19717 0.00000 0.00023 -0.00010 0.00013 3.19730 R3 2.53587 -0.00003 -0.00015 -0.00001 -0.00015 2.53572 R4 2.57528 0.00000 0.00003 -0.00000 0.00002 2.57530 R5 1.82286 -0.00012 0.00046 -0.00039 0.00007 1.82293 R6 2.66412 0.00012 0.00011 0.00022 0.00033 2.66445 R7 2.56529 0.00003 -0.00008 0.00009 0.00001 2.56530 R8 2.48571 -0.00016 -0.00004 -0.00015 -0.00019 2.48552 R9 2.55386 -0.00011 0.00011 -0.00013 -0.00002 2.55384 R10 2.48829 -0.00002 -0.00000 -0.00003 -0.00004 2.48826 R11 2.54370 0.00008 0.00007 0.00004 0.00011 2.54380 R12 2.71648 -0.00001 -0.00010 -0.00000 -0.00010 2.71638 R13 2.52321 -0.00002 0.00001 -0.00005 -0.00004 2.52316 R14 2.53513 0.00002 -0.00007 0.00004 -0.00003 2.53509 R15 2.18955 0.00002 -0.00003 0.00002 -0.00000 2.18954 R16 2.03527 -0.00005 0.00011 -0.00015 -0.00004 2.03523 R17 2.03361 -0.00004 0.00012 -0.00013 -0.00001 2.03360 R18 2.91637 0.00000 -0.00016 0.00007 -0.00009 2.91628 R19 2.04795 -0.00002 0.00013 -0.00013 -0.00000 2.04795 R20 2.05736 -0.00003 0.00014 -0.00015 -0.00001 2.05735 R21 2.95622 0.00000 -0.00049 0.00030 -0.00019 2.95603 R22 2.77425 0.00004 0.00025 -0.00006 0.00019 2.77444 R23 2.63478 0.00000 0.00007 -0.00004 0.00003 2.63480 R24 2.62737 0.00006 -0.00015 0.00026 0.00011 2.62748 R25 2.61409 -0.00000 0.00004 -0.00002 0.00002 2.61411 R26 2.03917 -0.00001 0.00010 -0.00007 0.00003 2.03920 R27 2.63684 0.00005 -0.00005 0.00013 0.00008 2.63693 R28 2.59120 -0.00000 -0.00008 -0.00001 -0.00009 2.59111 R29 2.04914 -0.00002 0.00008 -0.00007 0.00001 2.04915 R30 2.56903 -0.00002 -0.00003 -0.00004 -0.00007 2.56896 R31 2.61444 0.00001 0.00005 -0.00009 -0.00005 2.61439 R32 2.04182 -0.00003 0.00007 -0.00010 -0.00003 2.04179 R33 2.63019 -0.00001 -0.00006 0.00001 -0.00005 2.63014 R34 2.03514 -0.00003 0.00009 -0.00011 -0.00002 2.03512 R35 2.77468 0.00003 -0.00003 0.00007 0.00004 2.77472 R36 2.64004 0.00002 -0.00005 0.00005 0.00000 2.64005 R37 2.64097 0.00004 -0.00002 0.00010 0.00008 2.64105 R38 2.61162 -0.00002 0.00001 -0.00008 -0.00007 2.61155 R39 2.04245 -0.00003 0.00014 -0.00013 0.00000 2.04246 R40 2.64081 0.00003 -0.00002 0.00007 0.00005 2.64086 R41 2.04115 -0.00002 0.00011 -0.00010 0.00001 2.04115 R42 2.64109 0.00001 -0.00002 0.00003 0.00001 2.64110 R43 2.69897 -0.00003 0.00003 -0.00010 -0.00006 2.69891 R44 2.61126 -0.00004 0.00003 -0.00011 -0.00008 2.61118 R45 2.04137 -0.00002 0.00010 -0.00009 0.00002 2.04139 R46 2.04065 -0.00002 0.00009 -0.00010 -0.00002 2.04064 A1 1.55274 0.00000 -0.00001 -0.00007 -0.00008 1.55266 A2 1.89758 0.00002 -0.00048 0.00031 -0.00017 1.89741 A3 1.78848 -0.00013 0.00026 -0.00040 -0.00014 1.78834 A4 1.78400 -0.00018 0.00028 -0.00054 -0.00025 1.78375 A5 1.91486 0.00009 -0.00021 0.00031 0.00011 1.91497 A6 2.10200 -0.00009 -0.00000 -0.00016 -0.00017 2.10183 A7 2.25718 0.00000 0.00023 -0.00013 0.00009 2.25728 A8 1.95931 0.00002 0.00011 -0.00011 -0.00000 1.95930 A9 2.01195 0.00019 -0.00030 0.00057 0.00027 2.01222 A10 2.15002 -0.00009 0.00013 -0.00023 -0.00010 2.14993 A11 2.12119 -0.00010 0.00017 -0.00034 -0.00017 2.12102 A12 1.92531 0.00003 -0.00003 0.00005 0.00002 1.92533 A13 2.21863 -0.00003 -0.00007 0.00001 -0.00005 2.21857 A14 2.13925 -0.00001 0.00010 -0.00007 0.00003 2.13928 A15 1.93526 0.00001 -0.00005 -0.00006 -0.00010 1.93516 A16 1.87720 -0.00000 -0.00006 0.00025 0.00019 1.87739 A17 1.91965 -0.00000 0.00012 -0.00022 -0.00010 1.91955 A18 1.92481 0.00000 -0.00017 0.00030 0.00013 1.92494 A19 1.88540 0.00000 0.00007 -0.00011 -0.00004 1.88537 A20 1.92187 -0.00001 0.00008 -0.00016 -0.00008 1.92179 A21 1.83270 -0.00000 0.00013 -0.00022 -0.00009 1.83261 A22 1.94134 0.00000 -0.00011 0.00010 -0.00001 1.94133 A23 1.95961 -0.00001 0.00026 -0.00056 -0.00030 1.95931 A24 1.91369 0.00001 -0.00016 0.00044 0.00028 1.91397 A25 1.97298 0.00000 0.00011 0.00009 0.00020 1.97318 A26 1.84536 0.00000 -0.00024 0.00017 -0.00006 1.84529 A27 2.09229 0.00001 0.00035 -0.00023 0.00012 2.09241 A28 2.11183 0.00002 -0.00041 0.00037 -0.00004 2.11179 A29 2.07483 -0.00002 0.00004 -0.00014 -0.00011 2.07472 A30 2.07667 0.00002 -0.00005 0.00010 0.00005 2.07672 A31 2.13367 0.00000 0.00019 -0.00006 0.00013 2.13380 A32 2.07015 -0.00002 -0.00018 -0.00003 -0.00021 2.06993 A33 2.06778 -0.00001 0.00009 -0.00008 0.00001 2.06779 A34 2.08972 0.00002 -0.00009 0.00010 0.00001 2.08973 A35 2.12363 -0.00001 0.00000 -0.00003 -0.00002 2.12360 A36 2.05190 0.00000 -0.00001 -0.00000 -0.00001 2.05189 A37 2.07444 -0.00001 0.00001 -0.00001 0.00000 2.07444 A38 2.15440 0.00000 -0.00000 0.00001 0.00001 2.15441 A39 2.12686 -0.00000 0.00006 -0.00003 0.00003 2.12689 A40 2.06031 0.00001 -0.00026 0.00020 -0.00006 2.06025 A41 2.11539 -0.00002 0.00030 -0.00031 -0.00001 2.11538 A42 2.10591 0.00002 -0.00003 0.00008 0.00005 2.10597 A43 2.22942 0.00007 0.00017 -0.00024 -0.00007 2.22934 A44 2.04396 -0.00003 -0.00013 0.00017 0.00003 2.04399 A45 2.00958 -0.00003 -0.00004 0.00008 0.00004 2.00962 A46 1.96590 -0.00002 -0.00010 0.00011 0.00001 1.96592 A47 2.19155 0.00006 0.00015 -0.00014 0.00001 2.19156 A48 2.12455 -0.00004 -0.00004 0.00001 -0.00003 2.12452 A49 1.94684 0.00000 -0.00005 0.00006 0.00001 1.94685 A50 2.10277 0.00000 0.00015 -0.00007 0.00009 2.10286 A51 2.23353 -0.00000 -0.00011 0.00002 -0.00009 2.23344 A52 1.99994 -0.00001 0.00005 0.00001 0.00006 2.00000 A53 2.09206 0.00000 -0.00007 0.00005 -0.00002 2.09205 A54 2.19112 0.00000 0.00002 -0.00006 -0.00004 2.19107 A55 2.12288 0.00000 0.00012 -0.00009 0.00003 2.12291 A56 2.08042 -0.00000 -0.00004 0.00004 0.00001 2.08043 A57 2.07988 -0.00000 -0.00008 0.00005 -0.00003 2.07985 A58 2.10588 -0.00001 0.00005 -0.00004 0.00001 2.10589 A59 2.10367 0.00001 -0.00009 0.00010 0.00000 2.10368 A60 2.07360 -0.00000 0.00004 -0.00005 -0.00001 2.07359 A61 2.09019 -0.00000 0.00009 -0.00005 0.00004 2.09022 A62 2.10212 -0.00001 0.00004 -0.00007 -0.00003 2.10209 A63 2.09088 0.00001 -0.00013 0.00013 -0.00001 2.09087 A64 2.09446 0.00001 -0.00018 0.00013 -0.00005 2.09441 A65 2.09263 0.00003 0.00007 0.00003 0.00010 2.09274 A66 2.09609 -0.00005 0.00011 -0.00017 -0.00006 2.09603 A67 2.09083 -0.00001 0.00013 -0.00010 0.00003 2.09086 A68 2.09042 0.00001 -0.00015 0.00012 -0.00003 2.09039 A69 2.10194 0.00000 0.00002 -0.00002 -0.00000 2.10194 A70 2.10512 0.00001 -0.00001 0.00002 0.00001 2.10514 A71 2.07481 0.00000 -0.00011 0.00008 -0.00003 2.07478 A72 2.10326 -0.00001 0.00012 -0.00010 0.00001 2.10327 A73 3.14256 -0.00020 0.00011 -0.00664 -0.00652 3.13603 A74 3.14136 -0.00000 -0.00001 -0.00006 -0.00007 3.14129 D1 -0.00276 -0.00000 -0.00057 0.00077 0.00020 -0.00256 D2 3.08714 -0.00000 -0.00046 0.00049 0.00003 3.08717 D3 -0.00318 0.00000 0.00063 -0.00088 -0.00025 -0.00343 D4 3.12896 -0.00000 0.00022 -0.00039 -0.00017 3.12879 D5 -2.87247 0.00002 0.00116 0.00055 0.00171 -2.87075 D6 -0.80378 0.00003 0.00099 0.00100 0.00199 -0.80179 D7 1.26025 0.00003 0.00079 0.00091 0.00170 1.26195 D8 0.00442 -0.00002 -0.00011 -0.00018 -0.00029 0.00414 D9 3.13869 0.00001 -0.00007 0.00014 0.00007 3.13876 D10 -0.01359 0.00001 0.00007 0.00014 0.00021 -0.01339 D11 3.12935 0.00001 -0.00019 0.00010 -0.00009 3.12925 D12 -0.01451 -0.00001 -0.00004 -0.00005 -0.00009 -0.01460 D13 -3.02428 -0.00001 -0.00017 -0.00017 -0.00034 -3.02462 D14 0.00625 0.00002 0.00009 0.00015 0.00024 0.00649 D15 -3.12815 -0.00001 0.00006 -0.00017 -0.00011 -3.12826 D16 0.01864 0.00000 -0.00002 -0.00005 -0.00008 0.01856 D17 -3.12423 0.00000 0.00023 -0.00002 0.00021 -3.12402 D18 3.01320 -0.00000 0.00009 0.00008 0.00017 3.01337 D19 -0.12967 0.00000 0.00034 0.00012 0.00046 -0.12922 D20 1.73827 0.00000 -0.00037 0.00057 0.00020 1.73847 D21 -0.36755 -0.00000 -0.00010 0.00008 -0.00002 -0.36756 D22 -2.46066 0.00001 -0.00023 0.00025 0.00002 -2.46064 D23 -1.24268 -0.00001 -0.00048 0.00039 -0.00009 -1.24277 D24 2.93469 -0.00001 -0.00021 -0.00010 -0.00031 2.93439 D25 0.84158 0.00000 -0.00034 0.00007 -0.00027 0.84131 D26 0.00817 0.00000 0.00034 -0.00043 -0.00010 0.00807 D27 -3.08399 0.00000 0.00023 -0.00016 0.00007 -3.08392 D28 -0.01087 -0.00000 0.00016 -0.00026 -0.00010 -0.01098 D29 -3.14107 -0.00000 -0.00020 0.00024 0.00003 -3.14104 D30 1.20922 0.00001 -0.00019 0.00003 -0.00016 1.20906 D31 -0.87800 0.00000 -0.00005 -0.00019 -0.00024 -0.87824 D32 -2.93210 -0.00000 0.00029 -0.00076 -0.00047 -2.93257 D33 -2.99660 0.00001 -0.00040 0.00049 0.00009 -2.99651 D34 1.19936 0.00001 -0.00026 0.00027 0.00001 1.19937 D35 -0.85473 -0.00000 0.00008 -0.00030 -0.00022 -0.85496 D36 -0.89546 0.00001 -0.00036 0.00041 0.00005 -0.89541 D37 -2.98269 -0.00000 -0.00022 0.00019 -0.00003 -2.98271 D38 1.24641 -0.00001 0.00012 -0.00038 -0.00026 1.24615 D39 -0.07249 -0.00000 -0.00010 -0.00091 -0.00101 -0.07350 D40 -3.11415 0.00000 0.00010 -0.00086 -0.00075 -3.11490 D41 1.94683 0.00000 -0.00010 -0.00085 -0.00096 1.94587 D42 -1.09483 0.00001 0.00010 -0.00080 -0.00070 -1.09553 D43 -2.20418 0.00001 -0.00020 -0.00039 -0.00059 -2.20478 D44 1.03735 0.00001 0.00000 -0.00034 -0.00034 1.03701 D45 0.09006 0.00000 -0.00000 -0.00018 -0.00019 0.08988 D46 -3.02704 0.00000 0.00029 -0.00040 -0.00012 -3.02716 D47 -1.97948 0.00001 -0.00043 0.00043 0.00000 -1.97948 D48 1.18660 0.00001 -0.00014 0.00021 0.00007 1.18667 D49 2.21000 0.00000 -0.00014 -0.00028 -0.00042 2.20958 D50 -0.90711 -0.00000 0.00015 -0.00050 -0.00035 -0.90746 D51 -3.07362 0.00000 0.00022 -0.00010 0.00012 -3.07350 D52 -0.01197 0.00000 -0.00054 0.00009 -0.00044 -0.01241 D53 -0.02985 -0.00000 -0.00001 -0.00012 -0.00012 -0.02997 D54 3.03180 -0.00000 -0.00076 0.00007 -0.00069 3.03112 D55 0.05102 0.00002 -0.00051 0.00067 0.00016 0.05118 D56 3.13302 0.00000 -0.00022 0.00010 -0.00013 3.13289 D57 -2.99162 0.00003 -0.00033 0.00072 0.00039 -2.99122 D58 0.09038 0.00001 -0.00004 0.00015 0.00011 0.09049 D59 3.14064 0.00001 0.00002 0.00012 0.00014 3.14078 D60 -0.06995 -0.00000 0.00012 -0.00007 0.00005 -0.06989 D61 0.07605 0.00001 0.00073 -0.00006 0.00067 0.07672 D62 -3.13453 -0.00000 0.00083 -0.00025 0.00058 -3.13395 D63 -3.10334 -0.00001 -0.00008 0.00004 -0.00004 -3.10339 D64 0.11074 -0.00000 0.00004 -0.00002 0.00002 0.11076 D65 0.10809 0.00001 -0.00019 0.00023 0.00004 0.10813 D66 -2.96102 0.00001 -0.00007 0.00017 0.00011 -2.96091 D67 -0.04671 -0.00000 0.00014 -0.00020 -0.00006 -0.04677 D68 3.01880 -0.00001 0.00001 -0.00014 -0.00013 3.01867 D69 3.02839 -0.00002 0.00025 -0.00056 -0.00031 3.02807 D70 -0.05171 -0.00000 -0.00003 0.00001 -0.00002 -0.05173 D71 0.09385 0.00001 0.00001 0.00016 0.00018 0.09403 D72 -3.10383 0.00001 0.00013 -0.00014 -0.00001 -3.10385 D73 -3.07182 0.00001 -0.00027 0.00038 0.00011 -3.07171 D74 0.01368 0.00001 -0.00016 0.00008 -0.00008 0.01360 D75 0.00869 0.00000 -0.00060 0.00086 0.00026 0.00895 D76 3.13814 -0.00000 -0.00021 0.00033 0.00012 3.13826 D77 -3.12257 0.00000 -0.00015 0.00032 0.00017 -3.12240 D78 0.00688 0.00000 0.00023 -0.00021 0.00003 0.00691 D79 -3.05374 -0.00000 0.00015 -0.00046 -0.00031 -3.05405 D80 0.08737 -0.00000 0.00009 -0.00037 -0.00028 0.08709 D81 0.10059 0.00000 -0.00025 0.00010 -0.00016 0.10043 D82 -3.04149 0.00000 -0.00031 0.00019 -0.00013 -3.04162 D83 -3.13837 0.00000 -0.00003 0.00003 0.00000 -3.13837 D84 0.01126 -0.00000 0.00002 -0.00002 -0.00000 0.01126 D85 0.00370 -0.00000 0.00003 -0.00006 -0.00003 0.00368 D86 -3.12985 -0.00000 0.00008 -0.00011 -0.00003 -3.12988 D87 3.13860 -0.00000 0.00002 -0.00002 -0.00000 3.13859 D88 -0.00197 0.00000 -0.00001 -0.00001 -0.00002 -0.00199 D89 -0.00347 0.00000 -0.00004 0.00006 0.00003 -0.00344 D90 3.13915 0.00000 -0.00007 0.00007 0.00001 3.13916 D91 -0.00133 0.00000 0.00000 0.00002 0.00002 -0.00132 D92 -3.14014 -0.00000 0.00002 -0.00001 0.00001 -3.14013 D93 3.13236 0.00000 -0.00005 0.00007 0.00002 3.13238 D94 -0.00645 0.00000 -0.00003 0.00004 0.00001 -0.00644 D95 -0.00132 0.00000 -0.00002 0.00002 -0.00000 -0.00132 D96 -3.14157 -0.00000 -0.00001 -0.00002 -0.00002 -3.14159 D97 3.13750 0.00000 -0.00004 0.00005 0.00001 3.13751 D98 -0.00275 0.00000 -0.00002 0.00001 -0.00001 -0.00276 D99 0.00155 0.00000 0.00002 -0.00002 0.00000 0.00156 D100 -3.14086 -0.00000 0.00003 -0.00003 -0.00001 -3.14087 D101 -3.14138 0.00000 -0.00000 0.00002 0.00002 -3.14137 D102 -0.00061 -0.00000 0.00001 0.00000 0.00001 -0.00060 D103 0.00086 -0.00000 0.00002 -0.00003 -0.00001 0.00085 D104 3.14142 -0.00000 0.00004 -0.00004 0.00001 3.14142 D105 -3.13991 -0.00000 0.00001 -0.00001 -0.00000 -3.13991 D106 0.00065 -0.00000 0.00003 -0.00002 0.00002 0.00066 Item Value Threshold Converged? Maximum Force 0.000197 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.012111 0.000006 NO RMS Displacement 0.001094 0.000004 NO Predicted change in Energy=-9.622427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230028 5.329297 7.763783 2 9 0 -0.195216 7.355986 1.463915 3 9 0 3.057954 10.105152 4.836587 4 8 0 2.795481 5.894025 5.092728 5 1 0 1.847323 5.718421 5.065977 6 7 0 4.815665 6.249498 1.483845 7 7 0 4.790570 8.245560 2.541660 8 7 0 4.712400 7.231912 3.432044 9 7 0 1.925306 7.701508 8.772457 10 7 0 -0.169871 9.197783 15.907131 11 6 0 4.854927 7.603443 1.393914 12 6 0 4.715182 6.053915 2.780614 13 6 0 4.479818 7.502440 4.824514 14 6 0 2.995164 7.286648 5.186155 15 6 0 2.088701 8.058198 4.171287 16 6 0 1.295679 7.349313 3.269838 17 6 0 0.563739 8.048532 2.326998 18 6 0 0.535240 9.443522 2.308655 19 6 0 1.362355 10.106538 3.178346 20 6 0 2.145972 9.443707 4.069787 21 6 0 2.644192 7.811131 6.511773 22 6 0 2.260530 7.094654 7.631356 23 6 0 1.762385 5.489534 9.381896 24 6 0 1.654175 6.826676 9.752669 25 6 0 1.265624 7.315063 11.081754 26 6 0 1.075559 6.442667 12.156256 27 6 0 0.706141 6.923966 13.397918 28 6 0 0.521881 8.296825 13.583013 29 6 0 0.712730 9.177801 12.514945 30 6 0 1.081801 8.686643 11.277261 31 6 0 0.140113 8.797574 14.864909 32 1 0 4.939284 8.129821 0.458108 33 1 0 4.644091 5.109327 3.291264 34 1 0 1.288174 6.270845 3.233713 35 1 0 -0.179828 9.943940 1.665150 36 1 0 2.663173 8.884074 6.637640 37 1 0 1.579320 4.617417 9.986623 38 1 0 1.222277 5.379023 12.032526 39 1 0 0.561453 6.246426 14.226586 40 1 0 0.569940 10.238383 12.662359 41 1 0 1.232174 9.356929 10.444073 42 1 0 4.766180 8.531030 5.010153 43 1 0 5.077212 6.830857 5.438822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048235 0.000000 3 F 5.662396 5.432857 0.000000 4 O 2.788044 4.924417 4.227067 0.000000 5 H 2.752460 4.452913 4.556496 0.964653 0.000000 6 N 6.853460 5.131632 5.403378 4.151090 4.682389 7 N 6.506269 5.177928 3.424431 4.002256 4.628317 8 N 5.342853 5.289010 3.600755 2.867472 3.628920 9 N 2.595702 7.617794 4.748839 4.191015 4.204368 10 N 9.329460 14.560197 11.567157 11.690143 11.563116 11 C 7.255141 5.056687 4.619486 4.565595 5.107155 12 C 5.615428 5.247961 4.835902 3.009434 3.682398 13 C 4.292250 5.759429 2.965797 2.344341 3.189210 14 C 3.325782 4.902898 2.840793 1.409965 1.947130 15 C 4.513636 3.610989 2.360528 2.456062 2.516603 16 C 5.014879 2.341831 3.626976 2.773121 2.488019 17 C 6.303125 1.341844 4.092533 4.155940 3.818247 18 C 7.039714 2.367479 3.632118 5.045660 4.816717 19 C 6.678407 3.595947 2.371671 4.843963 4.801449 20 C 5.530013 4.078027 1.362792 3.750802 3.867731 21 C 2.810438 5.809497 2.870537 2.389952 2.665475 22 C 1.770580 6.643516 4.184461 2.858726 2.940395 23 C 1.691938 8.367214 6.606229 4.430334 4.322818 24 C 2.555273 8.509046 6.073456 4.887481 4.819815 25 C 3.985257 9.728234 7.071008 6.342574 6.251176 26 C 4.676132 10.806255 8.421475 7.290580 7.168835 27 C 6.050511 11.975788 9.431191 8.625677 8.495697 28 C 6.751846 12.176696 9.284486 9.111951 8.996936 29 C 6.299740 11.236932 8.081908 8.379161 8.291063 30 C 4.993468 9.985147 6.884739 6.998847 6.926500 31 C 8.174514 13.482479 10.525721 10.534567 10.412243 32 H 8.279849 5.289004 5.158722 5.574440 6.050416 33 H 5.087191 5.639644 5.464625 2.697848 3.367865 34 H 4.721773 2.551501 4.516994 2.422789 1.993744 35 H 8.018458 2.595811 4.535112 6.082974 5.790508 36 H 3.753965 6.105151 2.211488 3.368182 3.627270 37 H 2.423058 9.126077 7.669710 5.201824 5.049434 38 H 4.386366 10.844962 8.802702 7.134493 7.002762 39 H 6.737439 12.833138 10.454395 9.409698 9.265473 40 H 7.130993 11.588736 8.212836 9.006985 8.931224 41 H 4.939787 9.310448 5.944512 6.562967 6.522351 42 H 4.926017 6.210635 2.329382 3.293064 4.053839 43 H 3.970716 6.623756 3.893726 2.490730 3.436380 6 7 8 9 10 6 N 0.000000 7 N 2.259174 0.000000 8 N 2.184326 1.351436 0.000000 9 N 7.974107 6.879577 6.042221 0.000000 10 N 15.542816 14.288055 13.539904 7.584997 0.000000 11 C 1.357496 1.316730 2.076614 7.939471 15.440984 12 C 1.315279 2.205922 1.346122 6.811766 14.354550 13 C 3.583675 2.420788 1.437446 4.706530 12.137471 14 C 4.254057 3.337117 2.455361 3.765404 11.340600 15 C 4.234392 3.160836 2.848337 4.617867 12.005409 16 C 4.097519 3.680729 3.422583 5.549711 12.855577 17 C 4.693219 4.236862 4.370285 6.596835 13.648405 18 C 5.404085 4.426877 4.858178 6.837224 13.618962 19 C 5.447334 3.952375 4.421611 6.115159 12.852841 20 C 4.900748 3.280949 3.447508 5.019867 12.064258 21 C 5.695090 4.534034 3.754691 2.374765 9.905277 22 C 6.710804 5.799198 4.864640 1.335201 8.877976 23 C 8.501722 7.972102 6.865800 2.300171 7.750059 24 C 8.871393 7.990549 7.033296 1.341513 6.843003 25 C 10.288735 9.285703 8.390783 2.432564 5.374900 26 C 11.310440 10.463852 9.484798 3.709022 4.817762 27 C 12.620944 11.674224 10.745398 4.846217 3.497684 28 C 13.000692 11.837897 11.033434 5.046330 2.586846 29 C 12.128240 10.815002 10.113502 4.201904 3.505184 30 C 10.760688 9.500539 8.766123 2.820644 4.823240 31 C 14.401609 13.183093 12.412393 6.442534 1.158656 32 H 2.145468 2.092057 3.114806 8.854147 16.306941 33 H 2.143873 3.227898 2.128345 6.644899 14.108501 34 H 3.937726 4.079855 3.562066 5.755904 13.088483 35 H 6.215845 5.325188 5.866082 7.744283 14.261518 36 H 6.175420 4.659461 4.147869 2.549579 9.697836 37 H 9.243097 8.882737 7.721028 3.332494 7.687122 38 H 11.177873 10.536902 9.464801 4.064017 5.615476 39 H 13.434127 12.586480 11.607053 5.807312 3.474130 40 H 12.605417 11.145116 10.554504 4.837776 3.486935 41 H 10.138206 8.737589 8.111487 2.452580 5.642345 42 H 4.200320 2.485065 2.044756 4.786816 11.981373 43 H 4.006024 3.236835 2.078723 4.669655 11.946536 11 12 13 14 15 11 C 0.000000 12 C 2.084107 0.000000 13 C 3.452524 2.516177 0.000000 14 C 4.235584 3.203860 1.543226 0.000000 15 C 3.946214 3.584623 2.540278 1.564265 0.000000 16 C 4.031367 3.689227 3.546717 2.562118 1.394278 17 C 4.413960 4.628039 4.676695 3.829762 2.393116 18 C 4.783548 5.402231 5.065278 4.356987 2.793163 19 C 4.652713 5.274789 4.382895 3.827420 2.389394 20 C 4.229102 4.444491 3.128094 2.572996 1.390402 21 C 5.578795 4.615013 2.512301 1.468171 2.418158 22 C 6.774617 5.535174 3.601374 2.560382 3.595834 23 C 8.822714 7.253583 5.675030 4.727960 5.818502 24 C 8.984262 7.653527 5.720807 4.781514 5.732128 25 C 10.335400 9.077382 7.036988 6.144119 6.998876 26 C 11.465558 10.064822 8.152702 7.278701 8.209515 27 C 12.718892 11.382291 9.385016 8.532539 9.398334 28 C 12.954930 11.802807 9.644046 8.811629 9.544237 29 C 11.971371 10.978865 8.725853 7.905512 8.530149 30 C 10.634394 9.608627 7.388288 6.536246 7.204420 31 C 14.322120 13.209433 11.014534 10.203553 10.894826 32 H 1.076997 3.123082 4.435112 5.181213 4.681736 33 H 3.140861 1.076134 2.846899 3.324199 4.000038 34 H 4.228759 3.463632 3.772807 2.785266 2.171295 35 H 5.558800 6.351196 6.136352 5.435003 3.870784 36 H 5.825845 5.205496 2.914882 2.183757 2.663642 37 H 9.668536 7.988975 6.586624 5.672204 6.776177 38 H 11.459680 9.912303 8.189989 7.324955 8.350315 39 H 13.599738 12.177882 10.263046 9.419894 10.330733 40 H 12.340254 11.503985 9.176292 8.395717 8.897086 41 H 9.904768 9.042669 6.750243 5.919451 6.462832 42 H 3.734365 3.333098 1.083726 2.171626 2.845375 43 H 4.124025 2.792987 1.088705 2.146278 3.470477 16 17 18 19 20 16 C 0.000000 17 C 1.383326 0.000000 18 C 2.426489 1.395402 0.000000 19 C 2.759548 2.366003 1.371157 0.000000 20 C 2.397791 2.736291 2.386638 1.359436 0.000000 21 C 3.541455 4.679421 4.977809 4.245437 2.979400 22 C 4.474217 5.650238 6.068356 5.450455 4.268014 23 C 6.405766 7.599790 8.195770 7.743435 6.633335 24 C 6.513737 7.604115 7.969519 7.352848 6.275816 25 C 7.812048 8.813419 9.057100 8.382454 7.380638 26 C 8.935260 9.972716 10.308846 9.700983 8.691548 27 C 10.154136 11.128800 11.373175 10.723760 9.769147 28 C 10.385476 11.258831 11.332530 10.594270 9.718769 29 C 9.442203 10.251425 10.211291 9.405139 8.570040 30 C 8.121146 8.987924 9.017066 8.227225 7.324840 31 C 11.742166 12.567408 12.579065 11.822987 10.998892 32 H 4.668070 4.758650 4.954386 4.909331 4.751117 33 H 4.028630 5.120353 6.052555 5.979520 5.062959 34 H 1.079099 2.122995 3.389472 3.836810 3.391444 35 H 3.388840 2.140913 1.084362 2.166686 3.382582 36 H 3.945582 4.866969 4.856047 3.892719 2.678536 37 H 7.256645 8.454218 9.128668 8.748151 7.656573 38 H 8.981767 10.087479 10.561526 10.038204 8.987775 39 H 11.036565 12.035272 12.339335 11.730538 10.765402 40 H 9.853571 10.564808 10.384227 9.517973 8.771982 41 H 7.450114 8.248977 8.165675 7.305454 6.440038 42 H 4.058266 5.009255 5.102116 4.174179 2.929635 43 H 4.390134 5.615837 6.103563 5.444264 4.158536 21 22 23 24 25 21 C 0.000000 22 C 1.383474 0.000000 23 C 3.795392 2.426716 0.000000 24 C 3.528838 2.222487 1.391809 0.000000 25 C 4.799090 3.597730 2.543393 1.468318 0.000000 26 C 6.016103 4.722707 3.012850 2.501897 1.397052 27 C 7.208474 5.974822 4.393368 3.767767 2.414663 28 C 7.398821 6.315880 5.202799 4.256167 2.788065 29 C 6.452628 5.530337 4.951877 3.747569 2.414440 30 C 5.090920 4.149272 3.778506 2.472138 1.397585 31 C 8.776011 7.727897 6.605932 5.684348 4.216263 32 H 6.481965 7.726757 9.833504 9.943792 11.270380 33 H 4.655214 5.334725 6.748673 7.323841 8.773314 34 H 3.867421 4.578581 6.215745 6.552839 7.917237 35 H 6.001144 7.047652 9.119326 8.859395 9.882953 36 H 1.080467 2.086052 4.457046 3.867088 4.915799 37 H 4.838217 3.485403 1.076937 2.222873 2.928312 38 H 6.198041 4.836493 2.707355 2.734956 2.157337 39 H 8.142754 6.863193 5.048380 4.641838 3.395263 40 H 6.929919 6.168639 5.893634 4.613198 3.395303 41 H 4.454916 3.753237 4.045502 2.656747 2.139385 42 H 2.697397 3.900277 6.114378 5.922910 7.113143 43 H 2.834033 3.579175 5.323068 5.506948 6.826810 26 27 28 29 30 26 C 0.000000 27 C 1.381971 0.000000 28 C 2.404184 1.397481 0.000000 29 C 2.782313 2.420632 1.397609 0.000000 30 C 2.410000 2.783045 2.404571 1.381779 0.000000 31 C 3.709104 2.445988 1.428200 2.448427 3.710836 32 H 12.434690 13.667929 13.849349 12.819101 11.499752 33 H 9.648850 10.997492 11.535721 10.820553 9.447923 34 H 8.926730 10.201784 10.573543 9.742834 8.401032 35 H 11.130957 12.147553 12.051591 10.913372 9.775745 36 H 6.239880 7.305707 7.291652 6.199453 4.905690 37 H 2.879691 4.209459 5.252642 5.285877 4.297891 38 H 1.080821 2.125451 3.377593 3.863041 3.395661 39 H 2.142214 1.080132 2.149393 3.397876 3.863151 40 H 3.862544 3.397787 2.149316 1.080256 2.142054 41 H 3.383640 3.862799 3.388403 2.142526 1.079860 42 H 8.309556 9.456277 9.568848 8.553986 7.271554 43 H 7.828655 9.080867 9.446055 8.638771 7.314002 31 32 33 34 35 31 C 0.000000 32 H 15.199798 0.000000 33 H 12.955240 4.151782 0.000000 34 H 11.957723 4.948775 3.551707 0.000000 35 H 13.253308 5.563568 7.020537 4.255238 0.000000 36 H 8.605886 6.628439 5.419501 4.506252 5.825087 37 H 6.583518 10.696678 7.379880 6.958476 10.035605 38 H 4.569460 12.463956 9.391018 8.844140 11.414327 39 H 2.663333 14.569954 11.727839 11.016895 13.115288 40 H 2.666816 13.133200 11.433431 10.254588 11.026670 41 H 4.587947 10.722312 8.991440 7.843236 8.911107 42 H 10.889801 4.572970 3.831128 4.512284 6.135826 43 H 10.821000 5.149160 2.786264 4.419608 7.181112 36 37 38 39 40 36 H 0.000000 37 H 5.531255 0.000000 38 H 6.592902 2.212068 0.000000 39 H 8.304608 4.654784 2.450097 0.000000 40 H 6.520200 6.306636 4.943239 4.287493 0.000000 41 H 4.093933 4.774174 4.283342 4.942924 2.477156 42 H 2.682535 7.087855 8.473968 10.384690 8.892679 43 H 3.388282 6.149557 7.774656 9.897395 9.170944 41 42 43 41 H 0.000000 42 H 6.534432 0.000000 43 H 6.798375 1.780755 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3372844 0.0584432 0.0557111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7171382889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6818779178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000689 -0.000003 -0.000220 Rot= 1.000000 -0.000013 -0.000002 -0.000027 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3166 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914580 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043487 0.000004823 0.000057156 2 9 -0.000012994 -0.000023919 -0.000007423 3 9 0.000023942 0.000005766 -0.000024367 4 8 -0.000179759 -0.000058359 0.000036309 5 1 0.000159766 0.000014020 -0.000029124 6 7 0.000010428 -0.000074280 -0.000059532 7 7 -0.000001892 0.000050089 0.000033595 8 7 0.000013757 0.000034167 -0.000096399 9 7 -0.000008765 -0.000000700 -0.000033543 10 7 -0.000005453 0.000158616 -0.000032028 11 6 -0.000007436 -0.000020397 0.000081044 12 6 -0.000012961 0.000002354 -0.000011962 13 6 -0.000000189 -0.000014295 0.000034180 14 6 -0.000018276 0.000077856 -0.000002711 15 6 0.000012251 -0.000020281 0.000015073 16 6 0.000005511 0.000000812 -0.000020315 17 6 0.000012600 -0.000010840 -0.000013478 18 6 -0.000015075 0.000016132 -0.000018678 19 6 0.000015897 0.000049087 0.000033986 20 6 -0.000013075 -0.000010818 -0.000009310 21 6 0.000007215 -0.000028850 0.000001413 22 6 0.000037782 0.000000137 -0.000009456 23 6 0.000032639 -0.000024620 -0.000026663 24 6 -0.000016792 0.000000289 0.000038098 25 6 -0.000006560 0.000023130 0.000003853 26 6 0.000008070 -0.000033922 -0.000008588 27 6 -0.000018121 -0.000027484 0.000083826 28 6 0.000004628 0.000175461 -0.000084767 29 6 0.000002220 0.000019346 -0.000010706 30 6 0.000009568 0.000009309 -0.000022576 31 6 0.000011432 -0.000335607 0.000087805 32 1 -0.000004687 -0.000014025 0.000026265 33 1 0.000011530 0.000033427 -0.000014313 34 1 -0.000006308 0.000016440 0.000017395 35 1 0.000003889 -0.000011800 0.000013579 36 1 -0.000000672 -0.000020350 0.000000019 37 1 0.000004761 0.000013737 -0.000015837 38 1 -0.000008703 0.000031850 0.000014354 39 1 0.000003887 0.000012930 -0.000019767 40 1 0.000006791 -0.000021654 -0.000011339 41 1 -0.000004629 -0.000007553 0.000015877 42 1 -0.000002842 -0.000015375 -0.000005647 43 1 -0.000009888 0.000025352 -0.000005294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335607 RMS 0.000050406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349232 RMS 0.000032626 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= 2.54D-07 DEPred=-9.62D-07 R=-2.64D-01 Trust test=-2.64D-01 RLast= 7.81D-03 DXMaxT set to 6.31D-02 ITU= -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00580 0.00740 0.01048 0.01190 0.01239 Eigenvalues --- 0.01285 0.01521 0.01629 0.01716 0.01730 Eigenvalues --- 0.01766 0.01841 0.01878 0.02019 0.02080 Eigenvalues --- 0.02112 0.02122 0.02125 0.02184 0.02192 Eigenvalues --- 0.02202 0.02226 0.02226 0.02251 0.02256 Eigenvalues --- 0.02259 0.02265 0.02288 0.02306 0.02340 Eigenvalues --- 0.02364 0.02490 0.02510 0.02551 0.02600 Eigenvalues --- 0.03629 0.05294 0.05548 0.06841 0.06999 Eigenvalues --- 0.07580 0.07850 0.09287 0.12604 0.13209 Eigenvalues --- 0.15013 0.15971 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.16027 0.16087 Eigenvalues --- 0.16330 0.17010 0.19747 0.21516 0.22070 Eigenvalues --- 0.22464 0.22989 0.23413 0.23615 0.23660 Eigenvalues --- 0.23728 0.23973 0.24565 0.24938 0.24975 Eigenvalues --- 0.24985 0.25033 0.25207 0.25860 0.26071 Eigenvalues --- 0.27448 0.28104 0.29642 0.32723 0.34074 Eigenvalues --- 0.34908 0.35322 0.35476 0.35606 0.35807 Eigenvalues --- 0.35864 0.35885 0.35949 0.35999 0.36043 Eigenvalues --- 0.36320 0.36349 0.36666 0.36954 0.37645 Eigenvalues --- 0.40061 0.41291 0.41750 0.42172 0.42932 Eigenvalues --- 0.44281 0.44516 0.45036 0.46120 0.46146 Eigenvalues --- 0.46964 0.47240 0.47333 0.47364 0.48755 Eigenvalues --- 0.49186 0.50860 0.52137 0.52542 0.52935 Eigenvalues --- 0.54238 0.54511 0.55985 0.56884 0.57076 Eigenvalues --- 0.60688 0.65145 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.84279500D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47144 0.57672 0.05101 -0.08719 -0.01198 Iteration 1 RMS(Cart)= 0.00110856 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34591 0.00000 -0.00004 -0.00002 -0.00005 3.34586 R2 3.19730 -0.00003 0.00003 -0.00013 -0.00011 3.19719 R3 2.53572 0.00002 0.00002 0.00005 0.00007 2.53579 R4 2.57530 0.00000 -0.00001 0.00004 0.00003 2.57534 R5 1.82293 -0.00016 0.00014 -0.00034 -0.00020 1.82273 R6 2.66445 0.00005 -0.00013 0.00011 -0.00002 2.66443 R7 2.56530 0.00002 -0.00004 0.00006 0.00003 2.56532 R8 2.48552 -0.00002 0.00009 -0.00009 -0.00000 2.48551 R9 2.55384 -0.00005 0.00006 -0.00014 -0.00008 2.55376 R10 2.48826 -0.00000 0.00002 -0.00001 0.00000 2.48826 R11 2.54380 0.00002 -0.00003 0.00002 -0.00001 2.54380 R12 2.71638 0.00004 0.00002 0.00004 0.00006 2.71644 R13 2.52316 0.00001 0.00002 -0.00000 0.00002 2.52318 R14 2.53509 0.00003 -0.00001 0.00003 0.00002 2.53511 R15 2.18954 0.00003 -0.00001 0.00002 0.00001 2.18956 R16 2.03523 -0.00003 0.00007 -0.00012 -0.00006 2.03517 R17 2.03360 -0.00004 0.00005 -0.00011 -0.00006 2.03354 R18 2.91628 0.00001 -0.00002 0.00007 0.00005 2.91633 R19 2.04795 -0.00002 0.00005 -0.00009 -0.00004 2.04790 R20 2.05735 -0.00002 0.00006 -0.00011 -0.00005 2.05730 R21 2.95603 -0.00000 -0.00009 0.00015 0.00006 2.95609 R22 2.77444 0.00000 -0.00000 -0.00004 -0.00004 2.77440 R23 2.63480 -0.00001 0.00001 -0.00002 -0.00001 2.63479 R24 2.62748 0.00002 -0.00011 0.00012 0.00001 2.62749 R25 2.61411 -0.00000 0.00000 -0.00002 -0.00001 2.61409 R26 2.03920 -0.00002 0.00002 -0.00006 -0.00004 2.03916 R27 2.63693 0.00003 -0.00006 0.00008 0.00002 2.63694 R28 2.59111 0.00004 0.00001 0.00007 0.00008 2.59119 R29 2.04915 -0.00002 0.00003 -0.00006 -0.00003 2.04912 R30 2.56896 0.00000 0.00002 0.00000 0.00003 2.56899 R31 2.61439 0.00002 0.00004 -0.00003 0.00001 2.61440 R32 2.04179 -0.00002 0.00004 -0.00006 -0.00002 2.04177 R33 2.63014 0.00001 -0.00000 0.00004 0.00004 2.63018 R34 2.03512 -0.00002 0.00005 -0.00008 -0.00004 2.03508 R35 2.77472 0.00002 -0.00003 0.00005 0.00002 2.77474 R36 2.64005 0.00003 -0.00002 0.00005 0.00003 2.64007 R37 2.64105 -0.00000 -0.00005 0.00005 -0.00000 2.64105 R38 2.61155 0.00001 0.00004 -0.00003 0.00001 2.61156 R39 2.04246 -0.00003 0.00005 -0.00011 -0.00006 2.04239 R40 2.64086 -0.00001 -0.00003 0.00003 -0.00000 2.64086 R41 2.04115 -0.00002 0.00004 -0.00008 -0.00005 2.04111 R42 2.64110 0.00002 -0.00001 0.00002 0.00001 2.64111 R43 2.69891 -0.00001 0.00004 -0.00006 -0.00001 2.69889 R44 2.61118 -0.00000 0.00005 -0.00006 -0.00001 2.61118 R45 2.04139 -0.00002 0.00003 -0.00008 -0.00005 2.04134 R46 2.04064 -0.00002 0.00004 -0.00008 -0.00003 2.04060 A1 1.55266 0.00002 0.00004 0.00001 0.00005 1.55271 A2 1.89741 0.00003 -0.00009 0.00029 0.00020 1.89761 A3 1.78834 -0.00008 0.00019 -0.00038 -0.00019 1.78815 A4 1.78375 -0.00006 0.00026 -0.00045 -0.00019 1.78356 A5 1.91497 0.00003 -0.00015 0.00025 0.00010 1.91507 A6 2.10183 -0.00003 0.00008 -0.00013 -0.00005 2.10178 A7 2.25728 0.00000 0.00006 -0.00010 -0.00004 2.25723 A8 1.95930 0.00002 0.00004 -0.00001 0.00003 1.95934 A9 2.01222 0.00008 -0.00028 0.00050 0.00022 2.01244 A10 2.14993 -0.00004 0.00011 -0.00021 -0.00010 2.14982 A11 2.12102 -0.00004 0.00017 -0.00029 -0.00012 2.12090 A12 1.92533 0.00003 -0.00003 0.00008 0.00005 1.92538 A13 2.21857 -0.00001 0.00000 -0.00001 -0.00001 2.21856 A14 2.13928 -0.00002 0.00002 -0.00006 -0.00004 2.13924 A15 1.93516 0.00004 0.00003 0.00005 0.00008 1.93524 A16 1.87739 -0.00002 -0.00014 0.00005 -0.00009 1.87729 A17 1.91955 0.00000 0.00013 -0.00008 0.00005 1.91960 A18 1.92494 -0.00002 -0.00015 0.00011 -0.00005 1.92489 A19 1.88537 -0.00000 0.00007 -0.00003 0.00004 1.88541 A20 1.92179 0.00000 0.00007 -0.00010 -0.00004 1.92175 A21 1.83261 0.00003 0.00010 -0.00006 0.00005 1.83266 A22 1.94133 -0.00000 -0.00005 0.00014 0.00009 1.94142 A23 1.95931 -0.00001 0.00026 -0.00019 0.00007 1.95938 A24 1.91397 -0.00003 -0.00022 0.00017 -0.00005 1.91392 A25 1.97318 -0.00001 -0.00006 -0.00008 -0.00014 1.97304 A26 1.84529 0.00003 -0.00005 0.00003 -0.00002 1.84527 A27 2.09241 -0.00001 0.00006 -0.00006 -0.00000 2.09241 A28 2.11179 0.00001 -0.00013 0.00015 0.00003 2.11182 A29 2.07472 -0.00001 0.00007 -0.00009 -0.00002 2.07470 A30 2.07672 0.00002 -0.00004 0.00004 -0.00000 2.07672 A31 2.13380 -0.00002 -0.00000 -0.00003 -0.00003 2.13376 A32 2.06993 0.00000 0.00004 0.00002 0.00006 2.06999 A33 2.06779 -0.00001 0.00003 -0.00008 -0.00005 2.06775 A34 2.08973 0.00002 -0.00004 0.00008 0.00004 2.08977 A35 2.12360 -0.00001 0.00001 -0.00002 -0.00000 2.12360 A36 2.05189 0.00001 -0.00000 0.00006 0.00006 2.05194 A37 2.07444 -0.00001 0.00001 -0.00005 -0.00005 2.07439 A38 2.15441 0.00000 -0.00000 -0.00001 -0.00001 2.15440 A39 2.12689 -0.00002 0.00002 -0.00016 -0.00014 2.12675 A40 2.06025 0.00000 -0.00006 0.00004 -0.00002 2.06023 A41 2.11538 -0.00002 0.00012 -0.00020 -0.00008 2.11530 A42 2.10597 0.00001 -0.00005 0.00015 0.00010 2.10606 A43 2.22934 0.00008 0.00011 0.00007 0.00018 2.22953 A44 2.04399 -0.00004 -0.00007 -0.00004 -0.00011 2.04388 A45 2.00962 -0.00004 -0.00005 -0.00003 -0.00007 2.00955 A46 1.96592 -0.00003 -0.00004 0.00000 -0.00004 1.96587 A47 2.19156 0.00006 0.00006 0.00006 0.00011 2.19168 A48 2.12452 -0.00003 -0.00001 -0.00006 -0.00007 2.12446 A49 1.94685 0.00001 -0.00002 0.00004 0.00001 1.94686 A50 2.10286 -0.00001 0.00001 -0.00006 -0.00005 2.10281 A51 2.23344 0.00000 0.00001 0.00002 0.00003 2.23347 A52 2.00000 -0.00002 -0.00001 -0.00004 -0.00005 1.99995 A53 2.09205 0.00001 -0.00002 0.00006 0.00004 2.09208 A54 2.19107 0.00001 0.00003 -0.00002 0.00001 2.19109 A55 2.12291 0.00000 0.00003 -0.00005 -0.00002 2.12289 A56 2.08043 -0.00001 -0.00002 0.00001 -0.00001 2.08042 A57 2.07985 0.00000 -0.00001 0.00004 0.00003 2.07988 A58 2.10589 0.00001 0.00002 -0.00003 -0.00001 2.10588 A59 2.10368 0.00001 -0.00004 0.00008 0.00004 2.10372 A60 2.07359 -0.00001 0.00002 -0.00005 -0.00003 2.07356 A61 2.09022 -0.00002 0.00002 -0.00006 -0.00004 2.09018 A62 2.10209 0.00001 0.00003 -0.00004 -0.00000 2.10208 A63 2.09087 0.00001 -0.00005 0.00009 0.00005 2.09092 A64 2.09441 0.00002 -0.00004 0.00011 0.00007 2.09448 A65 2.09274 -0.00008 -0.00003 -0.00006 -0.00009 2.09265 A66 2.09603 0.00007 0.00007 -0.00005 0.00002 2.09605 A67 2.09086 -0.00000 0.00004 -0.00008 -0.00004 2.09081 A68 2.09039 0.00001 -0.00004 0.00010 0.00006 2.09045 A69 2.10194 -0.00001 0.00001 -0.00002 -0.00001 2.10192 A70 2.10514 -0.00001 -0.00001 0.00001 -0.00000 2.10513 A71 2.07478 0.00001 -0.00003 0.00007 0.00004 2.07482 A72 2.10327 -0.00000 0.00004 -0.00008 -0.00004 2.10323 A73 3.13603 0.00035 0.00343 0.00063 0.00406 3.14009 A74 3.14129 0.00000 0.00003 -0.00003 -0.00000 3.14129 D1 -0.00256 -0.00001 -0.00035 0.00009 -0.00026 -0.00282 D2 3.08717 -0.00001 -0.00022 0.00005 -0.00016 3.08701 D3 -0.00343 0.00001 0.00040 -0.00017 0.00024 -0.00320 D4 3.12879 0.00000 0.00018 -0.00011 0.00007 3.12886 D5 -2.87075 0.00002 -0.00044 0.00062 0.00018 -2.87057 D6 -0.80179 0.00000 -0.00067 0.00086 0.00019 -0.80160 D7 1.26195 0.00003 -0.00058 0.00086 0.00027 1.26222 D8 0.00414 0.00000 0.00012 -0.00016 -0.00004 0.00410 D9 3.13876 0.00000 -0.00007 0.00013 0.00006 3.13882 D10 -0.01339 -0.00000 -0.00009 0.00009 0.00000 -0.01338 D11 3.12925 0.00001 -0.00001 0.00019 0.00017 3.12943 D12 -0.01460 0.00000 0.00004 -0.00009 -0.00005 -0.01465 D13 -3.02462 -0.00000 0.00011 -0.00022 -0.00011 -3.02473 D14 0.00649 -0.00000 -0.00010 0.00015 0.00006 0.00655 D15 -3.12826 -0.00000 0.00009 -0.00013 -0.00004 -3.12830 D16 0.01856 0.00000 0.00003 0.00000 0.00003 0.01859 D17 -3.12402 -0.00001 -0.00004 -0.00009 -0.00013 -3.12415 D18 3.01337 0.00000 -0.00005 0.00015 0.00010 3.01347 D19 -0.12922 -0.00001 -0.00012 0.00006 -0.00006 -0.12927 D20 1.73847 -0.00001 -0.00030 0.00022 -0.00008 1.73839 D21 -0.36756 -0.00000 -0.00004 0.00003 -0.00001 -0.36758 D22 -2.46064 0.00001 -0.00011 0.00017 0.00006 -2.46059 D23 -1.24277 -0.00002 -0.00020 0.00003 -0.00017 -1.24294 D24 2.93439 -0.00001 0.00006 -0.00016 -0.00010 2.93429 D25 0.84131 0.00000 -0.00001 -0.00002 -0.00003 0.84128 D26 0.00807 0.00001 0.00019 0.00002 0.00021 0.00828 D27 -3.08392 0.00000 0.00006 0.00005 0.00011 -3.08381 D28 -0.01098 -0.00000 0.00013 -0.00015 -0.00002 -0.01100 D29 -3.14104 -0.00000 -0.00009 0.00008 -0.00002 -3.14105 D30 1.20906 0.00002 0.00059 0.00011 0.00070 1.20976 D31 -0.87824 0.00002 0.00070 -0.00010 0.00060 -0.87765 D32 -2.93257 0.00001 0.00095 -0.00020 0.00074 -2.93183 D33 -2.99651 0.00000 0.00033 0.00028 0.00061 -2.99590 D34 1.19937 0.00001 0.00044 0.00006 0.00050 1.19987 D35 -0.85496 -0.00000 0.00069 -0.00004 0.00065 -0.85431 D36 -0.89541 -0.00001 0.00037 0.00019 0.00056 -0.89485 D37 -2.98271 -0.00000 0.00048 -0.00002 0.00045 -2.98226 D38 1.24615 -0.00001 0.00072 -0.00012 0.00060 1.24675 D39 -0.07350 0.00001 0.00051 0.00025 0.00075 -0.07274 D40 -3.11490 0.00002 0.00046 0.00024 0.00070 -3.11420 D41 1.94587 0.00003 0.00047 0.00036 0.00083 1.94671 D42 -1.09553 0.00003 0.00043 0.00035 0.00078 -1.09476 D43 -2.20478 0.00001 0.00024 0.00038 0.00063 -2.20415 D44 1.03701 0.00001 0.00020 0.00037 0.00057 1.03757 D45 0.08988 0.00001 0.00012 0.00002 0.00014 0.09002 D46 -3.02716 0.00000 0.00019 -0.00016 0.00004 -3.02712 D47 -1.97948 -0.00001 -0.00016 0.00028 0.00012 -1.97936 D48 1.18667 -0.00001 -0.00009 0.00010 0.00002 1.18669 D49 2.20958 0.00002 0.00018 0.00010 0.00028 2.20986 D50 -0.90746 0.00001 0.00026 -0.00008 0.00017 -0.90728 D51 -3.07350 -0.00000 0.00002 -0.00011 -0.00009 -3.07359 D52 -0.01241 0.00001 0.00002 0.00022 0.00024 -0.01217 D53 -0.02997 -0.00001 0.00005 -0.00008 -0.00003 -0.03000 D54 3.03112 0.00000 0.00006 0.00025 0.00030 3.03142 D55 0.05118 0.00002 -0.00029 0.00058 0.00029 0.05147 D56 3.13289 0.00001 -0.00002 0.00017 0.00015 3.13304 D57 -2.99122 0.00003 -0.00034 0.00057 0.00023 -2.99099 D58 0.09049 0.00001 -0.00007 0.00016 0.00009 0.09058 D59 3.14078 0.00001 -0.00008 0.00021 0.00012 3.14090 D60 -0.06989 -0.00000 0.00003 -0.00009 -0.00006 -0.06996 D61 0.07672 -0.00000 -0.00008 -0.00011 -0.00019 0.07653 D62 -3.13395 -0.00001 0.00002 -0.00040 -0.00038 -3.13433 D63 -3.10339 -0.00000 0.00002 -0.00011 -0.00009 -3.10347 D64 0.11076 -0.00000 0.00002 -0.00009 -0.00007 0.11069 D65 0.10813 0.00001 -0.00009 0.00020 0.00011 0.10824 D66 -2.96091 0.00001 -0.00010 0.00022 0.00012 -2.96079 D67 -0.04677 -0.00000 0.00008 -0.00013 -0.00005 -0.04682 D68 3.01867 -0.00001 0.00008 -0.00015 -0.00007 3.01861 D69 3.02807 -0.00002 0.00027 -0.00047 -0.00019 3.02788 D70 -0.05173 -0.00000 0.00000 -0.00005 -0.00005 -0.05178 D71 0.09403 -0.00000 -0.00008 0.00008 -0.00001 0.09402 D72 -3.10385 0.00000 0.00006 0.00004 0.00010 -3.10374 D73 -3.07171 -0.00000 -0.00015 0.00025 0.00010 -3.07161 D74 0.01360 0.00001 -0.00001 0.00022 0.00020 0.01381 D75 0.00895 -0.00001 -0.00040 0.00022 -0.00018 0.00877 D76 3.13826 -0.00001 -0.00016 -0.00002 -0.00019 3.13807 D77 -3.12240 0.00000 -0.00015 0.00016 0.00001 -3.12239 D78 0.00691 0.00000 0.00008 -0.00008 -0.00000 0.00691 D79 -3.05405 -0.00000 0.00023 -0.00025 -0.00002 -3.05407 D80 0.08709 -0.00000 0.00019 -0.00021 -0.00002 0.08707 D81 0.10043 -0.00000 -0.00002 0.00000 -0.00001 0.10042 D82 -3.04162 -0.00000 -0.00005 0.00004 -0.00001 -3.04163 D83 -3.13837 -0.00000 -0.00001 0.00001 0.00000 -3.13837 D84 0.01126 -0.00000 0.00001 -0.00003 -0.00002 0.01124 D85 0.00368 0.00000 0.00003 -0.00003 0.00000 0.00368 D86 -3.12988 -0.00000 0.00005 -0.00007 -0.00003 -3.12991 D87 3.13859 0.00000 0.00001 -0.00000 0.00000 3.13860 D88 -0.00199 0.00000 0.00001 0.00002 0.00002 -0.00197 D89 -0.00344 -0.00000 -0.00003 0.00003 0.00001 -0.00344 D90 3.13916 0.00000 -0.00003 0.00006 0.00003 3.13918 D91 -0.00132 -0.00000 -0.00001 0.00000 -0.00001 -0.00132 D92 -3.14013 -0.00000 0.00000 -0.00002 -0.00001 -3.14014 D93 3.13238 0.00000 -0.00003 0.00005 0.00002 3.13240 D94 -0.00644 0.00000 -0.00002 0.00003 0.00001 -0.00642 D95 -0.00132 0.00000 -0.00001 0.00001 0.00001 -0.00132 D96 -3.14159 0.00000 0.00001 -0.00000 0.00001 -3.14158 D97 3.13751 0.00000 -0.00002 0.00003 0.00001 3.13752 D98 -0.00276 0.00000 -0.00000 0.00002 0.00001 -0.00275 D99 0.00156 0.00000 0.00001 -0.00001 0.00000 0.00156 D100 -3.14087 -0.00000 0.00001 -0.00002 -0.00001 -3.14087 D101 -3.14137 -0.00000 -0.00001 0.00001 -0.00000 -3.14137 D102 -0.00060 -0.00000 -0.00000 -0.00000 -0.00001 -0.00061 D103 0.00085 -0.00000 0.00001 -0.00002 -0.00001 0.00084 D104 3.14142 -0.00000 0.00001 -0.00004 -0.00003 3.14139 D105 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D106 0.00066 -0.00000 0.00001 -0.00003 -0.00002 0.00064 Item Value Threshold Converged? Maximum Force 0.000349 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.008881 0.000006 NO RMS Displacement 0.001109 0.000004 NO Predicted change in Energy=-9.098847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229884 5.328465 7.764203 2 9 0 -0.196462 7.356208 1.464778 3 9 0 3.059467 10.104211 4.835731 4 8 0 2.795278 5.893206 5.092410 5 1 0 1.847261 5.717488 5.065333 6 7 0 4.816021 6.251392 1.483010 7 7 0 4.790759 8.246734 2.542551 8 7 0 4.712447 7.232316 3.431983 9 7 0 1.925125 7.700814 8.772408 10 7 0 -0.169951 9.202483 15.905236 11 6 0 4.855334 7.605435 1.394358 12 6 0 4.715306 6.054842 2.779613 13 6 0 4.479728 7.501671 4.824689 14 6 0 2.995000 7.285796 5.186093 15 6 0 2.088722 8.057688 4.171269 16 6 0 1.295066 7.349087 3.270167 17 6 0 0.563227 8.048548 2.327438 18 6 0 0.535407 9.443559 2.308940 19 6 0 1.363164 10.106363 3.178249 20 6 0 2.146707 9.443151 4.069493 21 6 0 2.644026 7.810144 6.511742 22 6 0 2.260417 7.093767 7.631416 23 6 0 1.762587 5.488956 9.382330 24 6 0 1.654175 6.826174 9.752855 25 6 0 1.265605 7.314779 11.081866 26 6 0 1.075716 6.442542 12.156547 27 6 0 0.706273 6.924028 13.398136 28 6 0 0.521834 8.296904 13.582914 29 6 0 0.712500 9.177735 12.514685 30 6 0 1.081588 8.686372 11.277091 31 6 0 0.140051 8.797781 14.864748 32 1 0 4.939814 8.132581 0.459029 33 1 0 4.644240 5.109893 3.289528 34 1 0 1.286779 6.270634 3.234440 35 1 0 -0.179666 9.944201 1.665642 36 1 0 2.663060 8.883075 6.637605 37 1 0 1.579703 4.616924 9.987197 38 1 0 1.222555 5.378921 12.033049 39 1 0 0.561713 6.246636 14.226916 40 1 0 0.569565 10.238304 12.661865 41 1 0 1.231793 9.356525 10.443790 42 1 0 4.766163 8.530068 5.011142 43 1 0 5.077024 6.829606 5.438516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.048521 0.000000 3 F 5.663206 5.432855 0.000000 4 O 2.788742 4.924490 4.227084 0.000000 5 H 2.753477 4.452663 4.556917 0.964545 0.000000 6 N 6.855165 5.132829 5.400966 4.152044 4.683122 7 N 6.506921 5.179479 3.421442 4.002851 4.628789 8 N 5.343772 5.289861 3.598699 2.868060 3.629301 9 N 2.595649 7.617174 4.749786 4.191300 4.205003 10 N 9.329718 14.558031 11.566165 11.690214 11.563642 11 C 7.256205 5.058430 4.616500 4.566306 5.107730 12 C 5.617035 5.248601 4.833923 3.010259 3.682934 13 C 4.292477 5.759940 2.964874 2.344399 3.189216 14 C 3.326139 4.902915 2.840840 1.409955 1.947172 15 C 4.514173 3.610988 2.360532 2.456156 2.516781 16 C 5.015293 2.341823 3.626955 2.773229 2.487902 17 C 6.303571 1.341881 4.092493 4.156034 3.818200 18 C 7.040252 2.367546 3.632081 5.045763 4.816873 19 C 6.679108 3.596076 2.371644 4.844136 4.801839 20 C 5.530682 4.078027 1.362811 3.750882 3.868065 21 C 2.810498 5.809154 2.871297 2.389986 2.665734 22 C 1.770552 6.643234 4.185344 2.859016 2.941024 23 C 1.691881 8.367326 6.607120 4.430947 4.323871 24 C 2.555251 8.508702 6.074412 4.887975 4.820719 25 C 3.985243 9.727679 7.071992 6.343056 6.252066 26 C 4.676105 10.805885 8.422436 7.291138 7.169819 27 C 6.050488 11.975255 9.432171 8.626217 8.496658 28 C 6.751775 12.175799 9.285427 9.112353 8.997741 29 C 6.299715 11.235863 8.082880 8.379515 8.291793 30 C 4.993446 9.984199 6.885738 6.999199 6.927226 31 C 8.174430 13.481490 10.526677 10.534960 10.413035 32 H 8.280842 5.291088 5.155439 5.575128 6.050999 33 H 5.089165 5.639862 5.463100 2.698633 3.368345 34 H 4.721851 2.551506 4.516953 2.422823 1.993058 35 H 8.018940 2.595830 4.535091 6.083058 5.790633 36 H 3.753946 6.104615 2.212479 3.368149 3.627465 37 H 2.422958 9.126339 7.670568 5.202447 5.050502 38 H 4.386377 10.844889 8.803635 7.135154 7.003852 39 H 6.737395 12.832698 10.455334 9.410257 9.266457 40 H 7.130938 11.587408 8.213766 9.007238 8.931830 41 H 4.939802 9.309342 5.945566 6.563257 6.522974 42 H 4.925679 6.211465 2.328413 3.293028 4.053829 43 H 3.970951 6.624013 3.893189 2.490582 3.436195 6 7 8 9 10 6 N 0.000000 7 N 2.259348 0.000000 8 N 2.184361 1.351394 0.000000 9 N 7.974549 6.879026 6.042251 0.000000 10 N 15.542505 14.285778 13.538885 7.584299 0.000000 11 C 1.357511 1.316732 2.076427 7.939197 15.439224 12 C 1.315278 2.205965 1.346119 6.812336 14.354628 13 C 3.583728 2.420747 1.437477 4.706393 12.136342 14 C 4.254284 3.337134 2.455481 3.765438 11.339780 15 C 4.234100 3.160611 2.848108 4.617857 12.004088 16 C 4.098290 3.681720 3.423202 5.549355 12.854039 17 C 4.693514 4.237638 4.370615 6.596463 13.646454 18 C 5.403308 4.426621 4.857827 6.837024 13.616715 19 C 5.445810 3.951042 4.420659 6.115315 12.850823 20 C 4.899230 3.279325 3.446336 5.020184 12.062738 21 C 5.695210 4.533603 3.754620 2.374738 9.904282 22 C 6.711453 5.799009 4.864862 1.335212 8.877470 23 C 8.503178 7.972311 6.866412 2.300160 7.750695 24 C 8.872316 7.990284 7.033591 1.341524 6.842958 25 C 10.289523 9.285211 8.390962 2.432609 5.374862 26 C 11.311535 10.463535 9.485124 3.709062 4.818882 27 C 12.621913 11.673744 10.745635 4.846272 3.499240 28 C 13.001225 11.837055 11.033404 5.046338 2.586854 29 C 12.128488 10.813992 10.113344 4.201951 3.503593 30 C 10.761001 9.499654 8.766022 2.820694 4.822079 31 C 14.402073 13.182158 12.412317 6.442549 1.158663 32 H 2.145398 2.091963 3.114583 8.853645 16.304591 33 H 2.143837 3.227881 2.128291 6.645933 14.109635 34 H 3.939978 4.081857 3.563574 5.755170 13.086896 35 H 6.215068 5.324987 5.865752 7.743969 14.258902 36 H 6.175018 4.658487 4.147410 2.549445 9.696234 37 H 9.244806 8.883082 7.721735 3.332478 7.688421 38 H 11.179335 10.536887 9.465345 4.064059 5.617164 39 H 13.435263 12.586088 11.607357 5.807339 3.476941 40 H 12.605342 11.143848 10.554154 4.837797 3.484145 41 H 10.138250 8.736559 8.111268 2.452673 5.640568 42 H 4.200306 2.484920 2.044699 4.786050 11.979091 43 H 4.006055 3.236790 2.078765 4.669936 11.946276 11 12 13 14 15 11 C 0.000000 12 C 2.083957 0.000000 13 C 3.452393 2.516177 0.000000 14 C 4.235595 3.204036 1.543253 0.000000 15 C 3.945873 3.584277 2.540280 1.564297 0.000000 16 C 4.032354 3.689682 3.547096 2.562139 1.394270 17 C 4.414654 4.628075 4.676999 3.829781 2.393101 18 C 4.782983 5.401526 5.065332 4.357011 2.793151 19 C 4.651038 5.273574 4.382711 3.827522 2.389475 20 C 4.227317 4.443211 3.127723 2.573048 1.390406 21 C 5.578478 4.615200 2.512192 1.468151 2.418151 22 C 6.774680 5.535868 3.601311 2.560486 3.596003 23 C 8.823393 7.254974 5.675030 4.728201 5.818926 24 C 8.984383 7.654514 5.720740 4.781671 5.732326 25 C 10.335301 9.078286 7.036887 6.144248 6.998984 26 C 11.465712 10.065973 8.152619 7.278870 8.209722 27 C 12.718872 11.383358 9.384915 8.532689 9.398479 28 C 12.954469 11.803532 9.643850 8.811668 9.544183 29 C 11.970668 10.979369 8.725666 7.905536 8.530011 30 C 10.633814 9.609161 7.388123 6.536284 7.204323 31 C 14.321557 13.210116 11.014331 10.203587 10.894749 32 H 1.076968 3.122901 4.434942 5.181166 4.681352 33 H 3.140694 1.076101 2.846820 3.324381 3.999704 34 H 4.231097 3.465289 3.773495 2.785233 2.171249 35 H 5.558295 6.350495 6.136407 5.434998 3.870747 36 H 5.824952 5.205258 2.914657 2.183659 2.663445 37 H 9.669428 7.990549 6.586607 5.672437 6.776649 38 H 11.460200 9.913741 8.189975 7.325199 8.350666 39 H 13.599855 12.179075 10.262934 9.420043 10.330910 40 H 12.339227 11.504235 9.176048 8.395665 8.896805 41 H 9.903968 9.042985 6.750101 5.919476 6.462649 42 H 3.734170 3.333025 1.083703 2.171598 2.845562 43 H 4.123866 2.793002 1.088676 2.146310 3.470453 16 17 18 19 20 16 C 0.000000 17 C 1.383319 0.000000 18 C 2.426489 1.395411 0.000000 19 C 2.759647 2.366090 1.371200 0.000000 20 C 2.397773 2.736253 2.386594 1.359450 0.000000 21 C 3.541197 4.679205 4.977737 4.245634 2.979701 22 C 4.474102 5.650154 6.068437 5.450825 4.268470 23 C 6.406029 7.600097 8.196200 7.744069 6.633961 24 C 6.513651 7.604024 7.969581 7.353215 6.276286 25 C 7.811830 8.813159 9.056993 8.382698 7.381036 26 C 8.935194 9.972627 10.308899 9.701343 8.692015 27 C 10.153970 11.128583 11.373104 10.724031 9.769566 28 C 10.385038 11.258293 11.332145 10.594293 9.719017 29 C 9.441634 10.250725 10.210743 9.405039 8.570220 30 C 8.120637 8.987314 9.016617 8.227205 7.325071 31 C 11.741682 12.566805 12.578619 11.822971 10.999123 32 H 4.669105 4.759467 4.953749 4.907381 4.749156 33 H 4.028813 5.120154 6.051836 5.978507 5.061930 34 H 1.079077 2.123007 3.389478 3.836901 3.391409 35 H 3.388797 2.140879 1.084346 2.166703 3.382538 36 H 3.945145 4.866547 4.855759 3.892725 2.678714 37 H 7.257013 8.454654 9.129216 8.748863 7.657231 38 H 8.981922 10.087641 10.561806 10.038723 8.988340 39 H 11.036465 12.035135 12.339334 11.730851 10.765833 40 H 9.852813 10.563875 10.383441 9.517677 8.772030 41 H 7.449476 8.248210 8.165067 7.305314 6.440205 42 H 4.058845 5.009870 5.102514 4.174279 2.929501 43 H 4.390308 5.615958 6.103545 5.444143 4.158316 21 22 23 24 25 21 C 0.000000 22 C 1.383481 0.000000 23 C 3.795408 2.426716 0.000000 24 C 3.528854 2.222530 1.391830 0.000000 25 C 4.799111 3.597792 2.543430 1.468329 0.000000 26 C 6.016124 4.722756 3.012871 2.501904 1.397066 27 C 7.208502 5.974883 4.393395 3.767780 2.414673 28 C 7.398791 6.315896 5.202782 4.256125 2.788012 29 C 6.452629 5.530397 4.951910 3.747572 2.414436 30 C 5.090927 4.149334 3.778537 2.472142 1.397584 31 C 8.775991 7.727918 6.605895 5.684299 4.216203 32 H 6.481508 7.726670 9.834064 9.943707 11.270016 33 H 4.655628 5.335762 6.750545 7.325347 8.774806 34 H 3.866900 4.578091 6.215623 6.552353 7.916614 35 H 6.001010 7.047655 9.119695 8.859350 9.882710 36 H 1.080456 2.086002 4.456950 3.866972 4.915678 37 H 4.838204 3.485373 1.076917 2.222892 2.928375 38 H 6.198084 4.836551 2.707407 2.734981 2.157347 39 H 8.142757 6.863224 5.048385 4.641827 3.395251 40 H 6.929889 6.168672 5.893636 4.613171 3.395272 41 H 4.454963 3.753344 4.045556 2.656779 2.139395 42 H 2.696954 3.899687 6.113683 5.922125 7.112280 43 H 2.834210 3.579366 5.323205 5.507216 6.827130 26 27 28 29 30 26 C 0.000000 27 C 1.381976 0.000000 28 C 2.404157 1.397480 0.000000 29 C 2.782350 2.420686 1.397616 0.000000 30 C 2.410031 2.783082 2.404544 1.381775 0.000000 31 C 3.709040 2.445917 1.428192 2.448440 3.710820 32 H 12.434605 13.667624 13.848534 12.818010 11.498828 33 H 9.650613 10.999209 11.537117 10.821711 9.449066 34 H 8.926258 10.201206 10.572693 9.741867 8.400126 35 H 11.130889 12.147335 12.051020 10.912616 9.775114 36 H 6.239758 7.305590 7.291486 6.199321 4.905566 37 H 2.879751 4.209526 5.252669 5.285947 4.297947 38 H 1.080788 2.125409 3.377532 3.863045 3.395670 39 H 2.142196 1.080108 2.149401 3.397912 3.863165 40 H 3.862557 3.397825 2.149336 1.080231 2.142023 41 H 3.383666 3.862819 3.388353 2.142484 1.079841 42 H 8.308669 9.455355 9.567861 8.553059 7.270670 43 H 7.828935 9.081185 9.446372 8.639152 7.314373 31 32 33 34 35 31 C 0.000000 32 H 15.198847 0.000000 33 H 12.956618 4.151594 0.000000 34 H 11.956819 4.951204 3.552872 0.000000 35 H 13.252657 5.562999 7.019801 4.255195 0.000000 36 H 8.605738 6.627341 5.419556 4.505611 5.824732 37 H 6.583515 10.697484 7.381949 6.958468 10.036112 38 H 4.569348 12.464292 9.393054 8.843912 11.414514 39 H 2.663263 14.569806 11.729691 11.016389 13.115153 40 H 2.666886 13.131730 11.434346 10.253445 11.025641 41 H 4.587915 10.721143 8.992338 7.842224 8.910302 42 H 10.888808 4.572732 3.830981 4.513073 6.136234 43 H 10.821334 5.148966 2.786191 4.419995 7.181091 36 37 38 39 40 36 H 0.000000 37 H 5.531136 0.000000 38 H 6.592796 2.212172 0.000000 39 H 8.304463 4.654835 2.450040 0.000000 40 H 6.520052 6.306675 4.943219 4.287524 0.000000 41 H 4.093864 4.774237 4.283359 4.942919 2.477082 42 H 2.681984 7.087125 8.473138 10.383735 8.891741 43 H 3.388476 6.149611 7.774914 9.897670 9.171324 41 42 43 41 H 0.000000 42 H 6.533641 0.000000 43 H 6.798815 1.780689 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371928 0.0584442 0.0557138 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.6955097277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6602500972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000322 -0.000205 0.000341 Rot= 1.000000 0.000013 0.000001 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3428 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3098 2944. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914674 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 -0.000012425 -0.000000792 0.000009077 2 9 0.000003451 -0.000002815 0.000003002 3 9 -0.000004083 -0.000008108 -0.000011255 4 8 -0.000066693 -0.000050234 0.000038053 5 1 0.000060258 0.000009183 -0.000018692 6 7 0.000012049 -0.000009359 -0.000014960 7 7 0.000006840 -0.000013801 -0.000007516 8 7 -0.000001189 0.000000173 0.000003227 9 7 0.000001567 -0.000000646 -0.000016888 10 7 -0.000000741 0.000008097 0.000008825 11 6 -0.000012743 0.000019877 -0.000013636 12 6 -0.000006479 0.000001869 0.000009599 13 6 -0.000008204 -0.000012978 0.000011335 14 6 0.000002954 0.000077996 -0.000024722 15 6 0.000009732 -0.000038680 0.000027578 16 6 0.000000298 0.000017196 -0.000001363 17 6 -0.000007148 -0.000022405 -0.000015509 18 6 0.000001707 0.000022849 -0.000003982 19 6 0.000001172 -0.000000024 0.000014525 20 6 0.000009422 0.000023588 -0.000002669 21 6 -0.000002099 -0.000021632 -0.000004086 22 6 0.000007436 0.000007304 0.000000245 23 6 0.000011329 -0.000000474 -0.000012834 24 6 -0.000009967 -0.000005283 0.000020596 25 6 -0.000000782 0.000004777 0.000000319 26 6 0.000004613 -0.000013600 -0.000009665 27 6 -0.000004366 -0.000002612 0.000020795 28 6 0.000001233 0.000002536 -0.000001639 29 6 -0.000001383 0.000015260 0.000002736 30 6 0.000004965 -0.000003016 -0.000004421 31 6 0.000004480 -0.000014463 -0.000010821 32 1 -0.000000590 -0.000003728 0.000002651 33 1 0.000000911 0.000010787 0.000002704 34 1 -0.000005969 0.000003808 -0.000000870 35 1 -0.000002032 -0.000005059 0.000006500 36 1 0.000001376 -0.000002078 0.000000514 37 1 0.000000980 0.000003698 -0.000004221 38 1 -0.000002783 0.000009698 0.000003346 39 1 0.000001617 0.000004211 -0.000006515 40 1 0.000002919 -0.000007362 -0.000002008 41 1 -0.000000844 -0.000001825 0.000004418 42 1 0.000004779 -0.000009151 -0.000004168 43 1 -0.000005567 0.000007219 0.000002397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077996 RMS 0.000015405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061056 RMS 0.000007427 Search for a local minimum. Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -9.39D-07 DEPred=-9.10D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.98D-03 DXMaxT set to 6.31D-02 ITU= 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00587 0.00884 0.01014 0.01190 0.01236 Eigenvalues --- 0.01278 0.01522 0.01630 0.01716 0.01729 Eigenvalues --- 0.01761 0.01841 0.01879 0.02018 0.02090 Eigenvalues --- 0.02122 0.02125 0.02145 0.02184 0.02192 Eigenvalues --- 0.02205 0.02226 0.02226 0.02255 0.02256 Eigenvalues --- 0.02259 0.02268 0.02280 0.02308 0.02341 Eigenvalues --- 0.02365 0.02494 0.02511 0.02552 0.02622 Eigenvalues --- 0.03579 0.05289 0.05530 0.06799 0.07025 Eigenvalues --- 0.07926 0.08104 0.09291 0.12624 0.13295 Eigenvalues --- 0.15613 0.15966 0.15989 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16039 0.16071 Eigenvalues --- 0.16321 0.16973 0.20194 0.21958 0.22084 Eigenvalues --- 0.22864 0.22985 0.23337 0.23578 0.23651 Eigenvalues --- 0.23715 0.24006 0.24863 0.24934 0.24977 Eigenvalues --- 0.24989 0.25151 0.25305 0.25870 0.26021 Eigenvalues --- 0.27571 0.28105 0.29869 0.33769 0.34771 Eigenvalues --- 0.34907 0.35420 0.35499 0.35631 0.35795 Eigenvalues --- 0.35865 0.35887 0.35962 0.35989 0.36035 Eigenvalues --- 0.36329 0.36369 0.36600 0.37292 0.38513 Eigenvalues --- 0.40091 0.41246 0.41670 0.42173 0.42919 Eigenvalues --- 0.44366 0.44567 0.45028 0.46096 0.46185 Eigenvalues --- 0.46949 0.47127 0.47275 0.47357 0.48907 Eigenvalues --- 0.49209 0.50958 0.52262 0.52561 0.52977 Eigenvalues --- 0.54239 0.54293 0.54745 0.56393 0.56993 Eigenvalues --- 0.60841 0.67003 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.25045918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66248 -0.25755 -0.33229 -0.04124 -0.01724 RFO-DIIS coefs: -0.01416 Iteration 1 RMS(Cart)= 0.00059940 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34586 -0.00000 0.00010 -0.00008 0.00002 3.34587 R2 3.19719 -0.00001 0.00004 -0.00007 -0.00003 3.19716 R3 2.53579 -0.00000 -0.00006 0.00004 -0.00002 2.53576 R4 2.57534 -0.00001 0.00003 -0.00003 0.00000 2.57534 R5 1.82273 -0.00006 -0.00000 -0.00013 -0.00014 1.82259 R6 2.66443 0.00004 0.00016 0.00001 0.00017 2.66460 R7 2.56532 0.00001 0.00001 0.00001 0.00002 2.56534 R8 2.48551 0.00002 -0.00009 0.00011 0.00001 2.48553 R9 2.55376 0.00001 -0.00003 0.00004 0.00001 2.55377 R10 2.48826 0.00000 -0.00001 0.00002 0.00000 2.48826 R11 2.54380 -0.00001 0.00005 -0.00006 -0.00001 2.54379 R12 2.71644 0.00001 -0.00003 0.00007 0.00003 2.71647 R13 2.52318 -0.00000 -0.00001 0.00001 0.00000 2.52319 R14 2.53511 0.00002 -0.00002 0.00003 0.00002 2.53513 R15 2.18956 0.00001 0.00000 0.00001 0.00001 2.18957 R16 2.03517 -0.00000 -0.00003 0.00001 -0.00002 2.03516 R17 2.03354 -0.00001 -0.00002 -0.00001 -0.00003 2.03350 R18 2.91633 -0.00000 -0.00004 0.00001 -0.00003 2.91629 R19 2.04790 -0.00001 -0.00000 -0.00003 -0.00003 2.04787 R20 2.05730 -0.00001 -0.00001 -0.00001 -0.00002 2.05728 R21 2.95609 -0.00002 -0.00013 -0.00005 -0.00018 2.95592 R22 2.77440 -0.00001 0.00010 -0.00010 -0.00000 2.77440 R23 2.63479 0.00000 0.00002 -0.00000 0.00001 2.63480 R24 2.62749 0.00001 0.00004 0.00002 0.00005 2.62754 R25 2.61409 -0.00000 0.00001 -0.00001 -0.00000 2.61409 R26 2.03916 -0.00000 0.00001 -0.00001 -0.00001 2.03915 R27 2.63694 0.00002 0.00004 0.00001 0.00005 2.63700 R28 2.59119 0.00001 -0.00001 0.00004 0.00002 2.59122 R29 2.04912 -0.00001 -0.00000 -0.00001 -0.00001 2.04910 R30 2.56899 -0.00000 -0.00002 0.00001 -0.00001 2.56898 R31 2.61440 -0.00000 -0.00001 -0.00001 -0.00002 2.61438 R32 2.04177 -0.00000 -0.00001 0.00001 -0.00001 2.04176 R33 2.63018 0.00000 -0.00001 0.00002 0.00001 2.63019 R34 2.03508 -0.00001 -0.00001 -0.00001 -0.00002 2.03506 R35 2.77474 0.00000 0.00002 -0.00001 0.00002 2.77476 R36 2.64007 0.00000 0.00001 0.00000 0.00001 2.64008 R37 2.64105 -0.00000 0.00003 -0.00003 0.00000 2.64105 R38 2.61156 0.00001 -0.00003 0.00005 0.00002 2.61158 R39 2.04239 -0.00001 -0.00001 -0.00003 -0.00004 2.04236 R40 2.64086 -0.00000 0.00002 -0.00002 0.00000 2.64086 R41 2.04111 -0.00001 -0.00000 -0.00002 -0.00003 2.04108 R42 2.64111 0.00000 0.00001 0.00000 0.00001 2.64112 R43 2.69889 -0.00001 -0.00003 0.00001 -0.00002 2.69887 R44 2.61118 0.00000 -0.00003 0.00003 -0.00000 2.61117 R45 2.04134 -0.00001 -0.00000 -0.00003 -0.00003 2.04132 R46 2.04060 -0.00000 -0.00001 -0.00001 -0.00002 2.04059 A1 1.55271 0.00000 -0.00001 0.00001 -0.00001 1.55270 A2 1.89761 0.00001 -0.00005 0.00008 0.00002 1.89763 A3 1.78815 -0.00000 -0.00012 0.00009 -0.00003 1.78812 A4 1.78356 0.00001 -0.00016 0.00020 0.00004 1.78360 A5 1.91507 -0.00001 0.00007 -0.00011 -0.00005 1.91503 A6 2.10178 0.00001 -0.00009 0.00013 0.00004 2.10182 A7 2.25723 -0.00000 0.00005 -0.00002 0.00003 2.25726 A8 1.95934 0.00000 0.00003 0.00000 0.00003 1.95937 A9 2.01244 -0.00001 0.00018 -0.00020 -0.00001 2.01243 A10 2.14982 0.00000 -0.00007 0.00007 -0.00000 2.14982 A11 2.12090 0.00001 -0.00011 0.00012 0.00001 2.12091 A12 1.92538 0.00001 0.00003 0.00002 0.00005 1.92543 A13 2.21856 0.00000 -0.00004 0.00007 0.00004 2.21860 A14 2.13924 -0.00001 0.00001 -0.00009 -0.00009 2.13916 A15 1.93524 0.00001 -0.00001 0.00005 0.00004 1.93529 A16 1.87729 -0.00001 0.00004 -0.00013 -0.00008 1.87721 A17 1.91960 0.00000 -0.00001 0.00010 0.00009 1.91968 A18 1.92489 0.00000 0.00002 0.00000 0.00002 1.92491 A19 1.88541 -0.00000 0.00000 0.00000 0.00000 1.88541 A20 1.92175 -0.00000 -0.00004 -0.00003 -0.00007 1.92168 A21 1.83266 0.00000 -0.00000 0.00000 -0.00000 1.83266 A22 1.94142 0.00001 0.00003 0.00009 0.00012 1.94154 A23 1.95938 -0.00001 -0.00008 -0.00017 -0.00025 1.95913 A24 1.91392 -0.00000 0.00009 0.00004 0.00014 1.91406 A25 1.97304 0.00001 0.00005 0.00003 0.00008 1.97312 A26 1.84527 -0.00000 -0.00007 0.00000 -0.00007 1.84520 A27 2.09241 0.00002 0.00011 0.00004 0.00015 2.09256 A28 2.11182 -0.00001 -0.00006 0.00001 -0.00005 2.11177 A29 2.07470 -0.00001 -0.00006 -0.00003 -0.00009 2.07461 A30 2.07672 0.00001 0.00001 0.00004 0.00006 2.07678 A31 2.13376 -0.00000 0.00007 -0.00002 0.00005 2.13382 A32 2.06999 -0.00001 -0.00010 -0.00001 -0.00011 2.06988 A33 2.06775 -0.00000 -0.00001 -0.00002 -0.00002 2.06773 A34 2.08977 0.00001 0.00001 0.00004 0.00005 2.08982 A35 2.12360 -0.00001 -0.00001 -0.00003 -0.00004 2.12356 A36 2.05194 -0.00000 0.00002 0.00000 0.00003 2.05197 A37 2.07439 -0.00000 -0.00002 -0.00004 -0.00006 2.07433 A38 2.15440 0.00000 -0.00000 0.00002 0.00002 2.15442 A39 2.12675 0.00000 -0.00005 -0.00001 -0.00006 2.12669 A40 2.06023 -0.00000 -0.00008 0.00002 -0.00006 2.06017 A41 2.11530 0.00000 -0.00000 -0.00001 -0.00001 2.11528 A42 2.10606 0.00000 0.00007 0.00001 0.00008 2.10614 A43 2.22953 0.00000 0.00006 -0.00007 -0.00001 2.22952 A44 2.04388 -0.00000 -0.00005 0.00004 -0.00001 2.04387 A45 2.00955 -0.00000 -0.00001 0.00003 0.00002 2.00956 A46 1.96587 -0.00000 -0.00003 0.00001 -0.00002 1.96586 A47 2.19168 0.00000 0.00007 -0.00007 0.00000 2.19168 A48 2.12446 0.00000 -0.00004 0.00007 0.00002 2.12448 A49 1.94686 0.00001 0.00001 0.00004 0.00004 1.94690 A50 2.10281 -0.00000 0.00004 -0.00005 -0.00002 2.10280 A51 2.23347 -0.00000 -0.00004 0.00002 -0.00003 2.23344 A52 1.99995 -0.00001 0.00001 -0.00006 -0.00005 1.99990 A53 2.09208 0.00001 0.00000 0.00003 0.00003 2.09212 A54 2.19109 0.00001 -0.00001 0.00003 0.00002 2.19111 A55 2.12289 0.00000 0.00002 -0.00000 0.00002 2.12290 A56 2.08042 -0.00000 -0.00000 -0.00001 -0.00001 2.08041 A57 2.07988 -0.00000 -0.00002 0.00001 -0.00001 2.07987 A58 2.10588 -0.00000 0.00001 -0.00001 0.00000 2.10588 A59 2.10372 0.00000 0.00001 0.00001 0.00002 2.10374 A60 2.07356 -0.00000 -0.00002 -0.00001 -0.00002 2.07354 A61 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09017 A62 2.10208 0.00000 -0.00001 0.00000 -0.00000 2.10208 A63 2.09092 0.00000 0.00000 0.00001 0.00001 2.09093 A64 2.09448 0.00000 -0.00001 0.00002 0.00001 2.09449 A65 2.09265 -0.00000 -0.00000 -0.00001 -0.00001 2.09264 A66 2.09605 0.00000 0.00002 -0.00002 0.00000 2.09606 A67 2.09081 -0.00000 0.00001 -0.00002 -0.00001 2.09080 A68 2.09045 0.00000 -0.00001 0.00002 0.00001 2.09046 A69 2.10192 -0.00000 -0.00001 0.00000 -0.00000 2.10192 A70 2.10513 0.00000 0.00000 0.00001 0.00001 2.10515 A71 2.07482 0.00000 -0.00001 0.00001 -0.00000 2.07482 A72 2.10323 -0.00000 0.00001 -0.00002 -0.00001 2.10322 A73 3.14009 0.00001 0.00026 -0.00017 0.00009 3.14018 A74 3.14129 0.00000 -0.00002 0.00012 0.00010 3.14139 D1 -0.00282 -0.00000 -0.00010 -0.00016 -0.00026 -0.00308 D2 3.08701 -0.00000 -0.00011 0.00007 -0.00004 3.08697 D3 -0.00320 0.00000 0.00008 0.00017 0.00025 -0.00295 D4 3.12886 0.00000 -0.00002 0.00008 0.00007 3.12893 D5 -2.87057 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-0.00026 -0.00044 -1.24337 D24 2.93429 -0.00000 -0.00022 -0.00022 -0.00044 2.93385 D25 0.84128 -0.00000 -0.00019 -0.00016 -0.00035 0.84092 D26 0.00828 0.00000 0.00010 0.00010 0.00020 0.00848 D27 -3.08381 -0.00000 0.00011 -0.00011 -0.00001 -3.08382 D28 -0.01100 0.00000 -0.00004 0.00003 -0.00001 -0.01101 D29 -3.14105 -0.00000 -0.00002 -0.00004 -0.00007 -3.14112 D30 1.20976 0.00001 0.00001 0.00018 0.00019 1.20995 D31 -0.87765 0.00000 -0.00007 0.00004 -0.00002 -0.87767 D32 -2.93183 -0.00000 -0.00007 -0.00001 -0.00008 -2.93190 D33 -2.99590 0.00001 0.00007 0.00006 0.00013 -2.99577 D34 1.19987 -0.00000 -0.00001 -0.00008 -0.00008 1.19979 D35 -0.85431 -0.00000 -0.00001 -0.00013 -0.00014 -0.85444 D36 -0.89485 0.00000 0.00003 0.00002 0.00006 -0.89479 D37 -2.98226 -0.00001 -0.00004 -0.00011 -0.00016 -2.98241 D38 1.24675 -0.00001 -0.00004 -0.00017 -0.00021 1.24654 D39 -0.07274 -0.00000 -0.00009 0.00013 0.00004 -0.07271 D40 -3.11420 -0.00000 0.00002 -0.00012 -0.00010 -3.11430 D41 1.94671 0.00000 -0.00002 0.00021 0.00019 1.94690 D42 -1.09476 0.00000 0.00009 -0.00003 0.00006 -1.09470 D43 -2.20415 0.00001 0.00004 0.00027 0.00032 -2.20383 D44 1.03757 0.00001 0.00016 0.00003 0.00019 1.03776 D45 0.09002 -0.00000 -0.00005 -0.00039 -0.00044 0.08958 D46 -3.02712 -0.00000 -0.00002 -0.00034 -0.00037 -3.02749 D47 -1.97936 -0.00000 -0.00002 -0.00030 -0.00031 -1.97967 D48 1.18669 -0.00000 0.00001 -0.00025 -0.00024 1.18644 D49 2.20986 -0.00000 -0.00011 -0.00037 -0.00048 2.20938 D50 -0.90728 -0.00000 -0.00009 -0.00032 -0.00041 -0.90769 D51 -3.07359 -0.00000 0.00004 -0.00023 -0.00019 -3.07378 D52 -0.01217 -0.00000 -0.00017 -0.00000 -0.00017 -0.01234 D53 -0.03000 -0.00000 -0.00007 0.00001 -0.00006 -0.03006 D54 3.03142 0.00000 -0.00028 0.00024 -0.00004 3.03138 D55 0.05147 0.00001 0.00015 0.00013 0.00028 0.05175 D56 3.13304 0.00001 -0.00001 0.00043 0.00043 3.13347 D57 -2.99099 0.00000 0.00025 -0.00011 0.00014 -2.99085 D58 0.09058 0.00001 0.00009 0.00019 0.00028 0.09086 D59 3.14090 0.00000 0.00013 -0.00006 0.00006 3.14096 D60 -0.06996 -0.00000 0.00000 -0.00017 -0.00016 -0.07012 D61 0.07653 -0.00000 0.00032 -0.00028 0.00004 0.07656 D62 -3.13433 -0.00000 0.00020 -0.00039 -0.00019 -3.13452 D63 -3.10347 -0.00000 -0.00008 0.00002 -0.00005 -3.10353 D64 0.11069 0.00000 -0.00002 0.00016 0.00014 0.11083 D65 0.10824 0.00000 0.00005 0.00013 0.00018 0.10842 D66 -2.96079 0.00001 0.00011 0.00026 0.00037 -2.96041 D67 -0.04682 0.00000 -0.00003 0.00007 0.00004 -0.04677 D68 3.01861 -0.00000 -0.00009 -0.00007 -0.00017 3.01844 D69 3.02788 -0.00000 -0.00021 0.00008 -0.00013 3.02775 D70 -0.05178 -0.00000 -0.00004 -0.00023 -0.00028 -0.05206 D71 0.09402 -0.00000 0.00007 -0.00027 -0.00020 0.09382 D72 -3.10374 -0.00000 0.00005 -0.00002 0.00003 -3.10371 D73 -3.07161 -0.00000 0.00004 -0.00032 -0.00028 -3.07189 D74 0.01381 -0.00000 0.00003 -0.00007 -0.00004 0.01377 D75 0.00877 -0.00000 -0.00004 -0.00015 -0.00019 0.00858 D76 3.13807 -0.00000 -0.00006 -0.00007 -0.00013 3.13794 D77 -3.12239 -0.00000 0.00006 -0.00006 0.00000 -3.12239 D78 0.00691 0.00000 0.00004 0.00002 0.00006 0.00697 D79 -3.05407 -0.00000 -0.00014 -0.00005 -0.00019 -3.05426 D80 0.08707 -0.00000 -0.00013 -0.00006 -0.00020 0.08688 D81 0.10042 -0.00000 -0.00012 -0.00013 -0.00025 0.10016 D82 -3.04163 -0.00000 -0.00011 -0.00015 -0.00026 -3.04189 D83 -3.13837 -0.00000 -0.00000 0.00000 0.00000 -3.13836 D84 0.01124 -0.00000 -0.00001 -0.00002 -0.00003 0.01120 D85 0.00368 0.00000 -0.00001 0.00001 0.00001 0.00368 D86 -3.12991 -0.00000 -0.00002 -0.00001 -0.00003 -3.12993 D87 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D88 -0.00197 0.00000 0.00000 0.00002 0.00002 -0.00195 D89 -0.00344 -0.00000 0.00001 -0.00001 -0.00001 -0.00344 D90 3.13918 0.00000 0.00001 0.00001 0.00002 3.13920 D91 -0.00132 -0.00000 0.00000 -0.00001 -0.00000 -0.00133 D92 -3.14014 -0.00000 -0.00000 -0.00001 -0.00001 -3.14015 D93 3.13240 0.00000 0.00001 0.00002 0.00003 3.13243 D94 -0.00642 0.00000 0.00001 0.00001 0.00002 -0.00640 D95 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D96 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D97 3.13752 0.00000 0.00000 0.00001 0.00001 3.13753 D98 -0.00275 0.00000 -0.00000 0.00002 0.00001 -0.00273 D99 0.00156 0.00000 0.00000 -0.00000 0.00000 0.00156 D100 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D101 -3.14137 -0.00000 0.00001 -0.00001 -0.00000 -3.14137 D102 -0.00061 -0.00000 0.00000 -0.00001 -0.00000 -0.00061 D103 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00085 D104 3.14139 -0.00000 -0.00000 -0.00002 -0.00002 3.14137 D105 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D106 0.00064 -0.00000 0.00000 -0.00002 -0.00002 0.00062 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002598 0.000006 NO RMS Displacement 0.000599 0.000004 NO Predicted change in Energy=-6.003430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229348 5.328586 7.763847 2 9 0 -0.197374 7.355968 1.465838 3 9 0 3.059894 10.104149 4.835291 4 8 0 2.795795 5.893213 5.092777 5 1 0 1.847890 5.717463 5.064585 6 7 0 4.816875 6.251175 1.482974 7 7 0 4.790695 8.246671 2.542204 8 7 0 4.712757 7.232381 3.431821 9 7 0 1.925238 7.700910 8.772296 10 7 0 -0.169882 9.202534 15.905140 11 6 0 4.855363 7.605236 1.394091 12 6 0 4.716123 6.054825 2.779613 13 6 0 4.480066 7.501855 4.824527 14 6 0 2.995394 7.285937 5.186061 15 6 0 2.088875 8.057585 4.171412 16 6 0 1.294894 7.348986 3.270583 17 6 0 0.562642 8.048384 2.328130 18 6 0 0.534600 9.443421 2.309795 19 6 0 1.362669 10.106296 3.178773 20 6 0 2.146756 9.443071 4.069517 21 6 0 2.644408 7.810272 6.511712 22 6 0 2.260547 7.093902 7.631286 23 6 0 1.762205 5.489054 9.382002 24 6 0 1.654004 6.826257 9.752666 25 6 0 1.265453 7.314816 11.081709 26 6 0 1.075060 6.442506 12.156248 27 6 0 0.705644 6.923972 13.397864 28 6 0 0.521748 8.296901 13.582800 29 6 0 0.712924 9.177808 12.514718 30 6 0 1.081977 8.686458 11.277110 31 6 0 0.140004 8.797745 14.864645 32 1 0 4.939620 8.132266 0.458687 33 1 0 4.645524 5.109971 3.289734 34 1 0 1.286576 6.270538 3.234790 35 1 0 -0.181000 9.943962 1.667017 36 1 0 2.663597 8.883192 6.637618 37 1 0 1.579088 4.617015 9.986770 38 1 0 1.221442 5.378854 12.032639 39 1 0 0.560686 6.246529 14.226514 40 1 0 0.570412 10.238405 12.662015 41 1 0 1.232551 9.356662 10.443929 42 1 0 4.766462 8.530281 5.010785 43 1 0 5.077451 6.829991 5.438467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047281 0.000000 3 F 5.663237 5.432818 0.000000 4 O 2.788239 4.924774 4.227060 0.000000 5 H 2.753680 4.451829 4.556813 0.964472 0.000000 6 N 6.855350 5.134545 5.400965 4.152539 4.682697 7 N 6.507017 5.180033 3.421132 4.002976 4.628110 8 N 5.343988 5.290534 3.598435 2.868256 3.628823 9 N 2.595644 7.616350 4.750054 4.191002 4.205611 10 N 9.329760 14.556922 11.566586 11.689911 11.564374 11 C 7.256230 5.059391 4.616290 4.566522 5.106966 12 C 5.617300 5.249897 4.833832 3.010732 3.682617 13 C 4.292834 5.760254 2.964615 2.344452 3.189049 14 C 3.326113 4.902931 2.840690 1.410043 1.947212 15 C 4.513619 3.611001 2.360517 2.456248 2.516347 16 C 5.014443 2.341798 3.626908 2.773512 2.487190 17 C 6.302557 1.341869 4.092468 4.156321 3.817491 18 C 7.039227 2.367596 3.632052 5.045985 4.816260 19 C 6.678364 3.596135 2.371630 4.844309 4.801415 20 C 5.530269 4.078000 1.362812 3.750974 3.867768 21 C 2.810495 5.808869 2.871391 2.389856 2.666171 22 C 1.770560 6.642500 4.185468 2.858702 2.941569 23 C 1.691863 8.366061 6.607245 4.430475 4.324304 24 C 2.555277 8.507626 6.074676 4.887619 4.821319 25 C 3.985274 9.726588 7.072350 6.342728 6.252723 26 C 4.676151 10.804553 8.422803 7.290766 7.170400 27 C 6.050543 11.973942 9.432586 8.625872 8.497289 28 C 6.751815 12.174698 9.285863 9.112053 8.998453 29 C 6.299748 11.235012 8.083315 8.379268 8.292564 30 C 4.993474 9.983386 6.886148 6.998954 6.927988 31 C 8.174458 13.480377 10.527127 10.534654 10.413750 32 H 8.280794 5.292041 5.155226 5.575314 6.050153 33 H 5.089537 5.641343 5.463038 2.699246 3.368367 34 H 4.721064 2.551363 4.516950 2.423269 1.992263 35 H 8.017656 2.595853 4.535087 6.083232 5.789918 36 H 3.753956 6.104497 2.212730 3.368084 3.627899 37 H 2.422924 9.124908 7.670669 5.201944 5.050856 38 H 4.386455 10.843399 8.803985 7.134763 7.004347 39 H 6.737442 12.831226 10.455733 9.409872 9.267025 40 H 7.130950 11.586730 8.214205 9.007019 8.932626 41 H 4.939822 9.308791 5.945985 6.563082 6.523784 42 H 4.926169 6.211709 2.328140 3.293081 4.053751 43 H 3.971561 6.624365 3.892875 2.490584 3.436215 6 7 8 9 10 6 N 0.000000 7 N 2.259349 0.000000 8 N 2.184402 1.351398 0.000000 9 N 7.974804 6.879153 6.042388 0.000000 10 N 15.542751 14.285974 13.539030 7.584317 0.000000 11 C 1.357521 1.316732 2.076464 7.939313 15.439397 12 C 1.315286 2.205927 1.346114 6.812553 14.354809 13 C 3.583799 2.420794 1.437495 4.706553 12.136486 14 C 4.254571 3.337079 2.455517 3.765437 11.339795 15 C 4.234713 3.160681 2.848283 4.617589 12.003885 16 C 4.099400 3.681983 3.423650 5.548877 12.853530 17 C 4.694971 4.238110 4.371207 6.595808 13.645653 18 C 5.404808 4.427253 4.858460 6.836237 13.615715 19 C 5.446947 3.951555 4.421144 6.114726 12.850133 20 C 4.899790 3.279401 3.446472 5.019992 12.062613 21 C 5.695489 4.533650 3.754697 2.374743 9.904298 22 C 6.711687 5.799077 4.864979 1.335213 8.877497 23 C 8.503322 7.972393 6.866557 2.300136 7.750755 24 C 8.872557 7.990443 7.033775 1.341533 6.842966 25 C 10.289783 9.285409 8.391155 2.432647 5.374863 26 C 11.311788 10.463785 9.485377 3.709112 4.818903 27 C 12.622181 11.674011 10.745887 4.846331 3.499260 28 C 13.001496 11.837280 11.033592 5.046379 2.586848 29 C 12.128766 10.814170 10.113475 4.201983 3.503557 30 C 10.761281 9.499820 8.766155 2.820725 4.822047 31 C 14.402335 13.182381 12.412490 6.442579 1.158668 32 H 2.145398 2.091963 3.114608 8.853737 16.304765 33 H 2.143849 3.227811 2.128224 6.646157 14.109772 34 H 3.941097 4.082111 3.564083 5.754809 13.086467 35 H 6.216856 5.325833 5.866521 7.742901 14.257419 36 H 6.175312 4.658554 4.147454 2.549473 9.696264 37 H 9.244906 8.883152 7.721877 3.332442 7.688496 38 H 11.179603 10.537187 9.465671 4.064125 5.617167 39 H 13.435512 12.586368 11.607627 5.807385 3.476993 40 H 12.605610 11.143984 10.554226 4.837805 3.484095 41 H 10.138547 8.736689 8.111354 2.452691 5.640513 42 H 4.200275 2.484938 2.044640 4.786374 11.979415 43 H 4.006102 3.236905 2.078834 4.670049 11.946325 11 12 13 14 15 11 C 0.000000 12 C 2.083947 0.000000 13 C 3.452453 2.516205 0.000000 14 C 4.235620 3.204299 1.543236 0.000000 15 C 3.946085 3.584770 2.540313 1.564203 0.000000 16 C 4.032843 3.690624 3.547314 2.562174 1.394278 17 C 4.415458 4.629203 4.677276 3.829802 2.393148 18 C 4.783977 5.402633 5.065596 4.356966 2.793193 19 C 4.651806 5.274409 4.382897 3.827457 2.389545 20 C 4.227540 4.443614 3.127730 2.572952 1.390433 21 C 5.578566 4.615425 2.512241 1.468151 2.418012 22 C 6.774743 5.536088 3.601471 2.560470 3.595677 23 C 8.823411 7.255155 5.675272 4.728157 5.818446 24 C 8.984503 7.654746 5.720980 4.781685 5.731987 25 C 10.335460 9.078518 7.037119 6.144281 6.998709 26 C 11.465891 10.066226 8.152939 7.278912 8.209379 27 C 12.719074 11.383611 9.385218 8.532741 9.398182 28 C 12.954662 11.803751 9.644051 8.811708 9.543972 29 C 11.970845 10.979567 8.725779 7.905571 8.529883 30 C 10.633981 9.609368 7.388242 6.536322 7.204184 31 C 14.321750 13.210317 11.014510 10.203617 10.894548 32 H 1.076958 3.122884 4.434993 5.181153 4.681522 33 H 3.140676 1.076084 2.846766 3.324728 4.000280 34 H 4.231529 3.466340 3.773829 2.785418 2.171286 35 H 5.559593 6.351776 6.136717 5.434911 3.870755 36 H 5.825083 5.205451 2.914610 2.183651 2.663477 37 H 9.669414 7.990707 6.586860 5.672378 6.776119 38 H 11.460405 9.914042 8.190400 7.325265 8.350266 39 H 13.600052 12.179324 10.263272 9.420083 10.330555 40 H 12.339388 11.504396 9.176074 8.395683 8.896744 41 H 9.904132 9.043182 6.750137 5.919518 6.462613 42 H 3.734178 3.332948 1.083686 2.171588 2.845604 43 H 4.123992 2.793017 1.088665 2.146289 3.470447 16 17 18 19 20 16 C 0.000000 17 C 1.383318 0.000000 18 C 2.426482 1.395439 0.000000 19 C 2.759671 2.366144 1.371213 0.000000 20 C 2.397739 2.736237 2.386560 1.359443 0.000000 21 C 3.541029 4.678974 4.977406 4.245358 2.979598 22 C 4.473622 5.649547 6.067735 5.450283 4.268225 23 C 6.405246 7.599094 8.195129 7.743295 6.633598 24 C 6.513034 7.603183 7.968622 7.352524 6.276042 25 C 7.811256 8.812332 9.056024 8.382017 7.380853 26 C 8.934488 9.971626 10.307775 9.700574 8.691785 27 C 10.153308 11.127612 11.371989 10.723278 9.769376 28 C 10.384514 11.257488 11.331166 10.593623 9.718894 29 C 9.441256 10.250110 10.209936 9.404474 8.570161 30 C 8.120261 8.986717 9.015839 8.226652 7.324999 31 C 11.741165 12.566001 12.577633 11.822302 10.999013 32 H 4.669508 4.760230 4.954789 4.908181 4.749357 33 H 4.029922 5.121414 6.052996 5.979357 5.062377 34 H 1.079074 2.122934 3.389435 3.836922 3.391407 35 H 3.388744 2.140862 1.084338 2.166720 3.382506 36 H 3.945132 4.866478 4.855568 3.892558 2.678756 37 H 7.256142 8.453533 9.128038 8.748021 7.656823 38 H 8.981116 10.086521 10.560594 10.037909 8.988069 39 H 11.035711 12.034044 12.338111 11.730029 10.765597 40 H 9.852544 10.563401 10.382762 9.517196 8.772026 41 H 7.449265 8.247822 8.164484 7.304887 6.440215 42 H 4.059008 5.010086 5.102728 4.174434 2.929511 43 H 4.390537 5.616243 6.103778 5.444263 4.158267 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 3.795379 2.426702 0.000000 24 C 3.528877 2.222561 1.391837 0.000000 25 C 4.799153 3.597836 2.543456 1.468338 0.000000 26 C 6.016181 4.722814 3.012918 2.501929 1.397071 27 C 7.208566 5.974949 4.393456 3.767811 2.414688 28 C 7.398837 6.315944 5.202830 4.256140 2.788019 29 C 6.452664 5.530435 4.951950 3.747580 2.414445 30 C 5.090964 4.149372 3.778562 2.472143 1.397586 31 C 8.776027 7.727953 6.605932 5.684302 4.216198 32 H 6.481572 7.726695 9.834027 9.943791 11.270151 33 H 4.655881 5.336026 6.750775 7.325593 8.775026 34 H 3.866873 4.577743 6.214914 6.551834 7.916128 35 H 6.000553 7.046737 9.118292 8.858050 9.881349 36 H 1.080453 2.085998 4.456941 3.867012 4.915745 37 H 4.838164 3.485348 1.076906 2.222873 2.928376 38 H 6.198167 4.836634 2.707479 2.735025 2.157349 39 H 8.142811 6.863279 5.048436 4.641847 3.395252 40 H 6.929901 6.168686 5.893656 4.613160 3.395265 41 H 4.454997 3.753375 4.045567 2.656769 2.139388 42 H 2.697092 3.899978 6.114095 5.922544 7.112702 43 H 2.834167 3.579533 5.323573 5.507478 6.827339 26 27 28 29 30 26 C 0.000000 27 C 1.381987 0.000000 28 C 2.404160 1.397481 0.000000 29 C 2.782359 2.420698 1.397621 0.000000 30 C 2.410031 2.783088 2.404541 1.381774 0.000000 31 C 3.709029 2.445899 1.428180 2.448437 3.710809 32 H 12.434751 13.667802 13.848720 12.818190 11.498992 33 H 9.650851 10.999434 11.537299 10.821875 9.449249 34 H 8.925622 10.200614 10.572248 9.741579 8.399847 35 H 11.129324 12.145750 12.049588 10.911403 9.773962 36 H 6.239845 7.305686 7.291557 6.199373 4.905620 37 H 2.879774 4.209574 5.252710 5.285981 4.297960 38 H 1.080769 2.125388 3.377509 3.863036 3.395661 39 H 2.142193 1.080094 2.149398 3.397914 3.863157 40 H 3.862553 3.397826 2.149337 1.080218 2.142009 41 H 3.383659 3.862815 3.388340 2.142468 1.079832 42 H 8.309205 9.455874 9.568255 8.553331 7.270946 43 H 7.829295 9.081493 9.446503 8.639136 7.314372 31 32 33 34 35 31 C 0.000000 32 H 15.199039 0.000000 33 H 12.956773 4.151576 0.000000 34 H 11.956376 4.951516 3.554218 0.000000 35 H 13.251198 5.564446 7.021112 4.255084 0.000000 36 H 8.605800 6.627470 5.419738 4.505707 5.824418 37 H 6.583550 10.697407 7.382163 6.957652 10.034568 38 H 4.569309 12.464449 9.393350 8.843161 11.412852 39 H 2.663248 14.569973 11.729911 11.015693 13.113431 40 H 2.666895 13.131909 11.434467 10.253264 11.024578 41 H 4.587895 10.721314 8.992513 7.842115 8.909391 42 H 10.889179 4.572745 3.830818 4.513337 6.136503 43 H 10.821426 5.149090 2.786052 4.420398 7.181362 36 37 38 39 40 36 H 0.000000 37 H 5.531116 0.000000 38 H 6.592909 2.212214 0.000000 39 H 8.304551 4.654878 2.450009 0.000000 40 H 6.520076 6.306694 4.943196 4.287520 0.000000 41 H 4.093906 4.774237 4.283350 4.942902 2.477056 42 H 2.682009 7.087554 8.473789 10.384303 8.891898 43 H 3.388258 6.150029 7.775456 9.898048 9.171169 41 42 43 41 H 0.000000 42 H 6.533796 0.000000 43 H 6.798674 1.780621 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371415 0.0584460 0.0557166 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.6833508392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6480922833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000157 -0.000061 0.000097 Rot= 1.000000 0.000003 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3279 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2997 2894. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914680 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010927 0.000003509 0.000016907 2 9 0.000002859 -0.000001173 -0.000004828 3 9 -0.000006943 -0.000006228 -0.000008443 4 8 0.000008143 0.000000648 -0.000004172 5 1 -0.000006713 -0.000001065 -0.000011697 6 7 -0.000036903 0.000000494 -0.000001809 7 7 -0.000030607 0.000004675 -0.000004160 8 7 0.000002804 -0.000009995 -0.000011807 9 7 0.000007678 0.000005576 -0.000002743 10 7 -0.000000666 0.000000000 -0.000002019 11 6 0.000041803 0.000006076 0.000008311 12 6 0.000014194 -0.000002341 0.000014320 13 6 -0.000006469 -0.000000088 0.000000494 14 6 0.000005436 0.000004993 -0.000005599 15 6 -0.000001205 -0.000017669 0.000007104 16 6 0.000004077 0.000007430 -0.000000710 17 6 -0.000004797 0.000001431 0.000009203 18 6 0.000004229 0.000004818 0.000004034 19 6 -0.000004258 -0.000005113 -0.000005526 20 6 0.000009690 0.000014417 0.000009989 21 6 -0.000000434 0.000002657 -0.000007529 22 6 -0.000016561 -0.000006677 0.000005108 23 6 -0.000009857 0.000002119 -0.000013445 24 6 0.000003132 -0.000002001 0.000007598 25 6 0.000002337 0.000004032 -0.000001405 26 6 0.000000628 0.000000767 -0.000004674 27 6 -0.000000155 0.000004613 0.000001230 28 6 0.000000928 -0.000003217 -0.000006861 29 6 -0.000000621 0.000001219 0.000003666 30 6 0.000002574 -0.000005707 -0.000002075 31 6 0.000004843 0.000001671 0.000006770 32 1 -0.000001317 0.000000614 -0.000002266 33 1 -0.000001722 -0.000005210 0.000004335 34 1 -0.000002580 -0.000003723 -0.000000468 35 1 -0.000001854 0.000001400 0.000000456 36 1 0.000002730 0.000003412 0.000003985 37 1 -0.000000682 -0.000003642 0.000001124 38 1 -0.000000143 -0.000002989 -0.000000675 39 1 0.000000350 -0.000001204 0.000000864 40 1 0.000001368 0.000001437 0.000000273 41 1 0.000001127 0.000001903 -0.000000738 42 1 0.000003243 0.000002570 0.000002852 43 1 -0.000000615 -0.000004440 -0.000004977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041803 RMS 0.000008014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021780 RMS 0.000005204 Search for a local minimum. Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -6.51D-08 DEPred=-6.00D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.19D-03 DXMaxT set to 6.31D-02 ITU= 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00500 0.00586 0.01019 0.01191 0.01221 Eigenvalues --- 0.01274 0.01522 0.01632 0.01718 0.01734 Eigenvalues --- 0.01808 0.01843 0.01890 0.02071 0.02105 Eigenvalues --- 0.02122 0.02125 0.02125 0.02182 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02245 0.02256 Eigenvalues --- 0.02259 0.02265 0.02289 0.02313 0.02344 Eigenvalues --- 0.02366 0.02506 0.02534 0.02555 0.03287 Eigenvalues --- 0.03696 0.05364 0.05674 0.06749 0.07152 Eigenvalues --- 0.07887 0.08296 0.09285 0.12625 0.13305 Eigenvalues --- 0.15671 0.15879 0.15979 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16009 0.16031 0.16059 Eigenvalues --- 0.16417 0.17159 0.20459 0.22017 0.22153 Eigenvalues --- 0.22905 0.23052 0.23226 0.23640 0.23714 Eigenvalues --- 0.23919 0.24262 0.24823 0.24945 0.24991 Eigenvalues --- 0.25038 0.25214 0.25757 0.25866 0.26253 Eigenvalues --- 0.27625 0.28155 0.29874 0.33689 0.34879 Eigenvalues --- 0.34959 0.35431 0.35469 0.35650 0.35799 Eigenvalues --- 0.35868 0.35887 0.35966 0.35984 0.36103 Eigenvalues --- 0.36328 0.36404 0.36909 0.37813 0.38629 Eigenvalues --- 0.40222 0.41338 0.41619 0.42208 0.42916 Eigenvalues --- 0.44315 0.44484 0.45054 0.46075 0.46296 Eigenvalues --- 0.46814 0.47005 0.47285 0.47450 0.49047 Eigenvalues --- 0.49308 0.51022 0.52219 0.52594 0.52850 Eigenvalues --- 0.54015 0.54375 0.54797 0.56495 0.57151 Eigenvalues --- 0.60998 0.68346 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-9.22702847D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.96659 0.61641 -0.21691 -0.30193 -0.07644 RFO-DIIS coefs: 0.01228 0.00000 Iteration 1 RMS(Cart)= 0.00031130 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34587 -0.00000 0.00006 -0.00005 0.00002 3.34589 R2 3.19716 -0.00001 0.00001 -0.00002 -0.00002 3.19714 R3 2.53576 0.00000 -0.00004 0.00002 -0.00002 2.53575 R4 2.57534 -0.00001 0.00002 -0.00002 -0.00000 2.57534 R5 1.82259 0.00001 -0.00007 0.00005 -0.00002 1.82257 R6 2.66460 0.00000 0.00013 -0.00006 0.00007 2.66467 R7 2.56534 0.00001 0.00002 -0.00001 0.00001 2.56536 R8 2.48553 0.00000 -0.00008 0.00007 -0.00001 2.48552 R9 2.55377 0.00000 -0.00004 0.00004 0.00000 2.55378 R10 2.48826 -0.00001 -0.00001 0.00001 -0.00001 2.48826 R11 2.54379 -0.00001 0.00004 -0.00004 -0.00000 2.54378 R12 2.71647 -0.00001 -0.00002 0.00001 -0.00001 2.71646 R13 2.52319 -0.00000 -0.00001 0.00001 -0.00000 2.52318 R14 2.53513 -0.00000 -0.00000 0.00000 -0.00000 2.53513 R15 2.18957 -0.00000 0.00000 -0.00000 0.00000 2.18957 R16 2.03516 0.00000 -0.00004 0.00004 -0.00000 2.03515 R17 2.03350 0.00001 -0.00003 0.00003 0.00000 2.03351 R18 2.91629 -0.00001 -0.00001 -0.00003 -0.00004 2.91625 R19 2.04787 0.00000 -0.00002 0.00002 -0.00000 2.04787 R20 2.05728 -0.00000 -0.00003 0.00003 -0.00001 2.05727 R21 2.95592 -0.00001 -0.00003 -0.00007 -0.00009 2.95582 R22 2.77440 0.00001 0.00005 -0.00002 0.00003 2.77443 R23 2.63480 -0.00000 0.00000 0.00000 0.00000 2.63481 R24 2.62754 0.00001 0.00006 -0.00003 0.00003 2.62757 R25 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R26 2.03915 0.00000 -0.00001 0.00001 0.00001 2.03916 R27 2.63700 0.00000 0.00005 -0.00003 0.00002 2.63701 R28 2.59122 -0.00001 -0.00001 0.00001 -0.00000 2.59121 R29 2.04910 0.00000 -0.00001 0.00001 -0.00000 2.04910 R30 2.56898 0.00000 -0.00002 0.00001 -0.00000 2.56897 R31 2.61438 0.00001 -0.00002 0.00002 -0.00001 2.61437 R32 2.04176 0.00000 -0.00003 0.00003 0.00000 2.04176 R33 2.63019 0.00000 -0.00000 0.00001 0.00000 2.63019 R34 2.03506 0.00000 -0.00003 0.00003 -0.00000 2.03506 R35 2.77476 -0.00001 0.00002 -0.00003 -0.00000 2.77475 R36 2.64008 -0.00000 0.00001 -0.00002 -0.00000 2.64008 R37 2.64105 -0.00000 0.00004 -0.00003 0.00000 2.64106 R38 2.61158 0.00000 -0.00003 0.00003 0.00000 2.61158 R39 2.04236 0.00000 -0.00003 0.00003 -0.00000 2.04235 R40 2.64086 -0.00000 0.00002 -0.00002 0.00000 2.64086 R41 2.04108 0.00000 -0.00002 0.00002 -0.00000 2.04108 R42 2.64112 -0.00000 0.00001 -0.00001 0.00000 2.64112 R43 2.69887 0.00000 -0.00003 0.00003 -0.00001 2.69886 R44 2.61117 0.00000 -0.00004 0.00004 -0.00000 2.61117 R45 2.04132 0.00000 -0.00001 0.00001 -0.00000 2.04131 R46 2.04059 0.00000 -0.00002 0.00002 -0.00000 2.04059 A1 1.55270 0.00000 -0.00002 0.00002 -0.00001 1.55270 A2 1.89763 0.00000 0.00002 -0.00003 -0.00001 1.89762 A3 1.78812 0.00000 -0.00013 0.00013 -0.00000 1.78812 A4 1.78360 -0.00001 -0.00018 0.00017 -0.00001 1.78359 A5 1.91503 0.00001 0.00009 -0.00008 0.00001 1.91504 A6 2.10182 0.00000 -0.00008 0.00008 -0.00000 2.10182 A7 2.25726 -0.00001 0.00001 -0.00002 -0.00001 2.25725 A8 1.95937 -0.00000 -0.00000 0.00001 0.00000 1.95937 A9 2.01243 -0.00000 0.00020 -0.00019 0.00001 2.01244 A10 2.14982 0.00000 -0.00008 0.00008 -0.00000 2.14982 A11 2.12091 0.00000 -0.00012 0.00012 -0.00000 2.12091 A12 1.92543 -0.00001 0.00003 -0.00003 -0.00001 1.92542 A13 2.21860 0.00001 -0.00002 0.00004 0.00002 2.21862 A14 2.13916 0.00000 -0.00001 -0.00001 -0.00002 2.13914 A15 1.93529 -0.00002 -0.00002 -0.00003 -0.00005 1.93524 A16 1.87721 0.00001 0.00006 -0.00004 0.00002 1.87723 A17 1.91968 0.00000 -0.00004 0.00003 -0.00001 1.91968 A18 1.92491 0.00001 0.00006 -0.00002 0.00004 1.92496 A19 1.88541 0.00000 -0.00001 0.00002 0.00000 1.88541 A20 1.92168 -0.00000 -0.00005 0.00004 -0.00001 1.92167 A21 1.83266 -0.00001 -0.00004 0.00001 -0.00003 1.83263 A22 1.94154 -0.00001 0.00003 -0.00004 -0.00001 1.94153 A23 1.95913 0.00002 -0.00015 0.00012 -0.00003 1.95910 A24 1.91406 0.00001 0.00013 -0.00005 0.00008 1.91414 A25 1.97312 -0.00000 0.00004 -0.00000 0.00004 1.97316 A26 1.84520 -0.00001 -0.00001 -0.00003 -0.00004 1.84516 A27 2.09256 -0.00000 0.00002 0.00002 0.00005 2.09261 A28 2.11177 0.00000 0.00003 -0.00003 -0.00000 2.11177 A29 2.07461 -0.00000 -0.00006 0.00002 -0.00004 2.07457 A30 2.07678 0.00000 0.00003 -0.00001 0.00002 2.07680 A31 2.13382 0.00000 0.00003 0.00000 0.00003 2.13385 A32 2.06988 -0.00000 -0.00006 0.00001 -0.00005 2.06983 A33 2.06773 -0.00000 -0.00002 0.00001 -0.00001 2.06772 A34 2.08982 0.00000 0.00002 -0.00001 0.00002 2.08984 A35 2.12356 0.00000 -0.00001 0.00000 -0.00001 2.12355 A36 2.05197 -0.00000 0.00001 -0.00000 0.00001 2.05198 A37 2.07433 0.00000 -0.00001 -0.00000 -0.00002 2.07432 A38 2.15442 0.00000 -0.00000 0.00001 0.00001 2.15442 A39 2.12669 0.00000 -0.00003 0.00001 -0.00002 2.12666 A40 2.06017 0.00000 -0.00001 -0.00001 -0.00002 2.06015 A41 2.11528 0.00000 -0.00005 0.00004 -0.00001 2.11527 A42 2.10614 -0.00000 0.00006 -0.00002 0.00003 2.10617 A43 2.22952 0.00002 -0.00000 0.00004 0.00004 2.22956 A44 2.04387 -0.00001 -0.00000 -0.00001 -0.00001 2.04386 A45 2.00956 -0.00001 0.00000 -0.00003 -0.00002 2.00954 A46 1.96586 0.00000 0.00000 -0.00001 -0.00000 1.96585 A47 2.19168 0.00001 0.00002 0.00001 0.00002 2.19170 A48 2.12448 -0.00001 -0.00003 0.00000 -0.00002 2.12445 A49 1.94690 -0.00000 0.00001 -0.00000 0.00001 1.94691 A50 2.10280 -0.00000 0.00001 -0.00001 0.00000 2.10280 A51 2.23344 0.00000 -0.00002 0.00001 -0.00001 2.23343 A52 1.99990 0.00000 0.00001 -0.00002 -0.00001 1.99989 A53 2.09212 -0.00000 0.00001 -0.00001 0.00000 2.09212 A54 2.19111 0.00000 -0.00002 0.00002 0.00001 2.19111 A55 2.12290 -0.00000 -0.00000 0.00001 0.00000 2.12291 A56 2.08041 0.00000 0.00000 -0.00001 -0.00000 2.08041 A57 2.07987 0.00000 -0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10374 0.00000 0.00002 -0.00001 0.00001 2.10375 A60 2.07354 0.00000 -0.00002 0.00002 -0.00001 2.07353 A61 2.09017 -0.00000 -0.00001 0.00001 0.00000 2.09017 A62 2.10208 -0.00000 -0.00001 0.00001 -0.00000 2.10208 A63 2.09093 0.00000 0.00002 -0.00002 0.00000 2.09094 A64 2.09449 0.00000 0.00001 -0.00001 0.00000 2.09449 A65 2.09264 -0.00000 -0.00001 0.00001 -0.00000 2.09263 A66 2.09606 -0.00000 0.00000 0.00000 0.00000 2.09606 A67 2.09080 -0.00000 -0.00001 0.00001 -0.00000 2.09080 A68 2.09046 0.00000 0.00002 -0.00002 0.00000 2.09046 A69 2.10192 0.00000 -0.00001 0.00001 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00001 -0.00001 0.00000 2.07482 A72 2.10322 -0.00000 -0.00001 0.00001 -0.00000 2.10322 A73 3.14018 0.00000 0.00023 -0.00015 0.00008 3.14026 A74 3.14139 -0.00000 -0.00002 -0.00011 -0.00013 3.14127 D1 -0.00308 0.00001 0.00006 0.00013 0.00019 -0.00288 D2 3.08697 0.00000 0.00001 0.00013 0.00013 3.08710 D3 -0.00295 -0.00001 -0.00009 -0.00010 -0.00019 -0.00314 D4 3.12893 -0.00000 -0.00007 0.00002 -0.00006 3.12887 D5 -2.86924 0.00001 0.00071 0.00007 0.00078 -2.86847 D6 -0.80004 0.00001 0.00086 -0.00002 0.00084 -0.79920 D7 1.26361 0.00000 0.00077 -0.00001 0.00076 1.26437 D8 0.00447 -0.00002 -0.00009 -0.00025 -0.00035 0.00412 D9 3.13883 -0.00000 0.00005 -0.00005 0.00001 3.13884 D10 -0.01362 0.00001 0.00007 0.00016 0.00022 -0.01340 D11 3.12937 0.00001 0.00001 0.00007 0.00008 3.12945 D12 -0.01448 -0.00001 -0.00003 -0.00012 -0.00015 -0.01464 D13 -3.02472 -0.00001 -0.00015 -0.00001 -0.00016 -3.02488 D14 0.00621 0.00002 0.00008 0.00023 0.00031 0.00652 D15 -3.12829 -0.00000 -0.00006 0.00003 -0.00003 -3.12832 D16 0.01864 -0.00000 -0.00002 -0.00003 -0.00005 0.01859 D17 -3.12427 0.00000 0.00003 0.00006 0.00009 -3.12418 D18 3.01370 -0.00001 0.00010 -0.00014 -0.00004 3.01366 D19 -0.12921 0.00000 0.00016 -0.00006 0.00010 -0.12912 D20 1.73814 0.00000 0.00010 -0.00018 -0.00008 1.73806 D21 -0.36783 -0.00000 0.00000 -0.00012 -0.00012 -0.36795 D22 -2.46075 -0.00000 0.00005 -0.00016 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-0.00008 -3.11438 D41 1.94690 -0.00000 -0.00011 0.00006 -0.00005 1.94685 D42 -1.09470 -0.00000 -0.00003 -0.00005 -0.00008 -1.09478 D43 -2.20383 -0.00000 0.00001 0.00001 0.00002 -2.20381 D44 1.03776 -0.00001 0.00009 -0.00010 -0.00001 1.03775 D45 0.08958 0.00000 -0.00006 -0.00008 -0.00014 0.08944 D46 -3.02749 0.00000 -0.00008 -0.00005 -0.00013 -3.02763 D47 -1.97967 0.00000 0.00006 -0.00017 -0.00011 -1.97978 D48 1.18644 0.00000 0.00004 -0.00014 -0.00010 1.18634 D49 2.20938 -0.00000 -0.00011 -0.00009 -0.00020 2.20918 D50 -0.90769 -0.00000 -0.00013 -0.00006 -0.00019 -0.90788 D51 -3.07378 -0.00000 0.00001 -0.00009 -0.00008 -3.07386 D52 -0.01234 -0.00000 -0.00008 -0.00003 -0.00011 -0.01245 D53 -0.03006 -0.00000 -0.00006 0.00001 -0.00005 -0.03011 D54 3.03138 -0.00000 -0.00015 0.00007 -0.00008 3.03130 D55 0.05175 0.00000 0.00020 -0.00006 0.00014 0.05189 D56 3.13347 0.00000 0.00001 0.00014 0.00015 3.13361 D57 -2.99085 0.00000 0.00027 -0.00017 0.00011 -2.99075 D58 0.09086 0.00000 0.00008 0.00003 0.00011 0.09098 D59 3.14096 -0.00000 0.00009 -0.00014 -0.00005 3.14092 D60 -0.07012 0.00000 -0.00001 -0.00003 -0.00003 -0.07015 D61 0.07656 -0.00000 0.00018 -0.00019 -0.00002 0.07654 D62 -3.13452 -0.00000 0.00008 -0.00008 -0.00001 -3.13453 D63 -3.10353 0.00000 -0.00004 0.00011 0.00008 -3.10345 D64 0.11083 0.00000 -0.00001 0.00012 0.00011 0.11094 D65 0.10842 0.00000 0.00007 -0.00000 0.00006 0.10848 D66 -2.96041 -0.00000 0.00009 0.00001 0.00010 -2.96032 D67 -0.04677 -0.00000 -0.00005 0.00005 -0.00001 -0.04678 D68 3.01844 0.00000 -0.00008 0.00003 -0.00005 3.01839 D69 3.02775 -0.00000 -0.00022 0.00014 -0.00008 3.02767 D70 -0.05206 -0.00000 -0.00002 -0.00006 -0.00008 -0.05214 D71 0.09382 0.00000 0.00006 -0.00003 0.00004 0.09386 D72 -3.10371 -0.00000 0.00001 -0.00003 -0.00003 -3.10374 D73 -3.07189 0.00000 0.00009 -0.00005 0.00003 -3.07185 D74 0.01377 -0.00000 0.00003 -0.00006 -0.00003 0.01373 D75 0.00858 0.00001 0.00011 0.00005 0.00016 0.00874 D76 3.13794 0.00000 0.00002 0.00010 0.00012 3.13806 D77 -3.12239 -0.00000 0.00009 -0.00008 0.00001 -3.12238 D78 0.00697 -0.00000 -0.00001 -0.00002 -0.00003 0.00694 D79 -3.05426 -0.00000 -0.00016 -0.00001 -0.00016 -3.05442 D80 0.08688 -0.00000 -0.00014 -0.00002 -0.00016 0.08672 D81 0.10016 -0.00000 -0.00005 -0.00007 -0.00012 0.10004 D82 -3.04189 -0.00000 -0.00004 -0.00008 -0.00011 -3.04200 D83 -3.13836 0.00000 0.00000 -0.00000 0.00000 -3.13836 D84 0.01120 -0.00000 -0.00001 -0.00000 -0.00001 0.01119 D85 0.00368 -0.00000 -0.00001 0.00001 -0.00001 0.00368 D86 -3.12993 -0.00000 -0.00003 0.00001 -0.00002 -3.12995 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13859 D88 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D89 -0.00344 0.00000 0.00002 -0.00001 0.00000 -0.00344 D90 3.13920 0.00000 0.00002 -0.00001 0.00001 3.13921 D91 -0.00133 0.00000 0.00001 -0.00000 0.00000 -0.00132 D92 -3.14015 0.00000 -0.00000 0.00000 -0.00000 -3.14016 D93 3.13243 0.00000 0.00002 -0.00000 0.00002 3.13244 D94 -0.00640 0.00000 0.00001 0.00000 0.00001 -0.00639 D95 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D97 3.13753 0.00000 0.00001 -0.00000 0.00001 3.13754 D98 -0.00273 0.00000 -0.00000 0.00001 0.00001 -0.00273 D99 0.00156 -0.00000 -0.00000 -0.00001 -0.00001 0.00155 D100 -3.14087 -0.00000 -0.00001 0.00001 -0.00000 -3.14087 D101 -3.14137 -0.00000 0.00001 -0.00001 -0.00001 -3.14137 D102 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D103 0.00085 0.00000 -0.00001 0.00001 0.00000 0.00085 D104 3.14137 0.00000 -0.00001 0.00001 -0.00000 3.14137 D105 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D106 0.00062 -0.00000 -0.00000 -0.00000 -0.00001 0.00061 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001332 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-3.747271D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229442 5.328524 7.763867 2 9 0 -0.197483 7.355792 1.466147 3 9 0 3.059874 10.104122 4.835334 4 8 0 2.796125 5.893161 5.092776 5 1 0 1.848255 5.717394 5.063916 6 7 0 4.816787 6.251264 1.482886 7 7 0 4.790561 8.246772 2.542108 8 7 0 4.712822 7.232470 3.431731 9 7 0 1.925433 7.700875 8.772293 10 7 0 -0.170073 9.202734 15.904956 11 6 0 4.855379 7.605330 1.394011 12 6 0 4.716248 6.054909 2.779537 13 6 0 4.480255 7.501915 4.824457 14 6 0 2.995629 7.285937 5.186054 15 6 0 2.088963 8.057483 4.171535 16 6 0 1.294967 7.348872 3.270726 17 6 0 0.562488 8.048248 2.328434 18 6 0 0.534207 9.443292 2.310272 19 6 0 1.362310 10.106213 3.179179 20 6 0 2.146650 9.442998 4.069704 21 6 0 2.644627 7.810217 6.511738 22 6 0 2.260701 7.093845 7.631285 23 6 0 1.762018 5.489034 9.381929 24 6 0 1.654014 6.826244 9.752630 25 6 0 1.265439 7.314831 11.081653 26 6 0 1.074667 6.442512 12.156116 27 6 0 0.705233 6.924010 13.397715 28 6 0 0.521697 8.296981 13.582708 29 6 0 0.713245 9.177897 12.514698 30 6 0 1.082316 8.686514 11.277110 31 6 0 0.139939 8.797852 14.864535 32 1 0 4.939510 8.132361 0.458599 33 1 0 4.645722 5.110063 3.289686 34 1 0 1.286794 6.270424 3.234769 35 1 0 -0.181620 9.943771 1.667697 36 1 0 2.663858 8.883132 6.637691 37 1 0 1.578724 4.617013 9.986668 38 1 0 1.220751 5.378826 12.032467 39 1 0 0.559981 6.246558 14.226304 40 1 0 0.571009 10.238523 12.662036 41 1 0 1.233175 9.356724 10.443986 42 1 0 4.766672 8.530331 5.010734 43 1 0 5.077691 6.830034 5.438323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.047061 0.000000 3 F 5.663238 5.432782 0.000000 4 O 2.788310 4.924776 4.227059 0.000000 5 H 2.754317 4.451217 4.556715 0.964460 0.000000 6 N 6.855402 5.134507 5.400942 4.152424 4.681984 7 N 6.507094 5.179973 3.421099 4.002895 4.627573 8 N 5.344117 5.290541 3.598434 2.868196 3.628392 9 N 2.595648 7.616142 4.749968 4.191035 4.206211 10 N 9.329764 14.556482 11.566399 11.689946 11.565008 11 C 7.256339 5.059534 4.616330 4.566499 5.106397 12 C 5.617418 5.249956 4.833839 3.010666 3.682076 13 C 4.293008 5.760280 2.964638 2.344435 3.188931 14 C 3.326203 4.902913 2.840651 1.410081 1.947232 15 C 4.513513 3.611001 2.360515 2.456227 2.516009 16 C 5.014317 2.341786 3.626886 2.773524 2.486640 17 C 6.302346 1.341861 4.092445 4.156335 3.816928 18 C 7.038952 2.367608 3.632029 5.045991 4.815765 19 C 6.678143 3.596143 2.371620 4.844325 4.801053 20 C 5.530153 4.077977 1.362811 3.750978 3.867509 21 C 2.810517 5.808793 2.871369 2.389876 2.666515 22 C 1.770568 6.642305 4.185426 2.858732 2.942128 23 C 1.691855 8.365646 6.607193 4.430522 4.324907 24 C 2.555280 8.507307 6.074597 4.887668 4.821962 25 C 3.985275 9.726241 7.072244 6.342774 6.253370 26 C 4.676144 10.804068 8.422724 7.290814 7.171021 27 C 6.050539 11.973456 9.432487 8.625919 8.497919 28 C 6.751817 12.174321 9.285723 9.112097 8.999102 29 C 6.299755 11.234766 8.083142 8.379307 8.293219 30 C 4.993482 9.983171 6.885988 6.998996 6.928644 31 C 8.174456 13.479992 10.526976 10.534696 10.414398 32 H 8.280877 5.292156 5.155258 5.575277 6.049535 33 H 5.089640 5.641385 5.463018 2.699146 3.367872 34 H 4.721069 2.551299 4.516954 2.423345 1.991698 35 H 8.017295 2.595863 4.535077 6.083220 5.789383 36 H 3.753961 6.104499 2.212722 3.368112 3.628205 37 H 2.422917 9.124423 7.670620 5.201999 5.051433 38 H 4.386448 10.842827 8.803949 7.134819 7.004933 39 H 6.737431 12.830657 10.455648 9.409918 9.267633 40 H 7.130957 11.586572 8.213999 9.007053 8.933275 41 H 4.939836 9.308711 5.945790 6.563118 6.524431 42 H 4.926342 6.211801 2.328248 3.293091 4.053714 43 H 3.971802 6.624354 3.892921 2.490518 3.436191 6 7 8 9 10 6 N 0.000000 7 N 2.259356 0.000000 8 N 2.184393 1.351400 0.000000 9 N 7.974758 6.879111 6.042395 0.000000 10 N 15.542718 14.285919 13.539053 7.584300 0.000000 11 C 1.357528 1.316729 2.076451 7.939317 15.439378 12 C 1.315283 2.205937 1.346112 6.812560 14.354844 13 C 3.583781 2.420789 1.437489 4.706602 12.136548 14 C 4.254483 3.336980 2.455455 3.765448 11.339781 15 C 4.234653 3.160616 2.848262 4.617454 12.003667 16 C 4.099309 3.681886 3.423625 5.548751 12.853285 17 C 4.695015 4.238121 4.371274 6.595574 13.645198 18 C 5.405007 4.427410 4.858625 6.835879 13.615041 19 C 5.447151 3.951745 4.421325 6.114383 12.849509 20 C 4.899839 3.279447 3.446547 5.019788 12.062261 21 C 5.695434 4.533605 3.754686 2.374722 9.904251 22 C 6.711657 5.799066 4.865015 1.335211 8.877483 23 C 8.503382 7.972474 6.866707 2.300130 7.750769 24 C 8.872565 7.990461 7.033853 1.341532 6.842961 25 C 10.289780 9.285409 8.391218 2.432645 5.374861 26 C 11.311847 10.463861 9.485520 3.709116 4.818922 27 C 12.622227 11.674066 10.746011 4.846332 3.499286 28 C 13.001479 11.837254 11.033632 5.046376 2.586846 29 C 12.128690 10.814067 10.113436 4.201974 3.503530 30 C 10.761206 9.499722 8.766116 2.820716 4.822025 31 C 14.402311 13.182344 12.412521 6.442574 1.158669 32 H 2.145402 2.091957 3.114596 8.853720 16.304708 33 H 2.143859 3.227815 2.128212 6.646146 14.109815 34 H 3.940852 4.081926 3.563986 5.754843 13.086427 35 H 6.217140 5.326066 5.866731 7.742450 14.256536 36 H 6.175262 4.658501 4.147424 2.549417 9.696160 37 H 9.245007 8.883272 7.722071 3.332434 7.688515 38 H 11.179726 10.537342 9.465897 4.064138 5.617192 39 H 13.435592 12.586465 11.607795 5.807386 3.477043 40 H 12.605486 11.143816 10.554122 4.837791 3.484049 41 H 10.138416 8.736514 8.111234 2.452675 5.640480 42 H 4.200282 2.484973 2.044650 4.786435 11.979468 43 H 4.006062 3.236920 2.078821 4.670166 11.946512 11 12 13 14 15 11 C 0.000000 12 C 2.083949 0.000000 13 C 3.452444 2.516191 0.000000 14 C 4.235596 3.204260 1.543215 0.000000 15 C 3.946155 3.584771 2.540322 1.564153 0.000000 16 C 4.032909 3.690632 3.547331 2.562166 1.394280 17 C 4.415680 4.629321 4.677339 3.829789 2.393163 18 C 4.784367 5.402852 5.065705 4.356937 2.793212 19 C 4.652179 5.274626 4.383022 3.827432 2.389579 20 C 4.227714 4.443704 3.127805 2.572919 1.390449 21 C 5.578577 4.615413 2.512269 1.468165 2.417944 22 C 6.774774 5.536114 3.601559 2.560503 3.595548 23 C 8.823515 7.255292 5.675478 4.728216 5.818250 24 C 8.984555 7.654819 5.721106 4.781722 5.731820 25 C 10.335495 9.078580 7.037225 6.144304 6.998532 26 C 11.465986 10.066359 8.153133 7.278958 8.209169 27 C 12.719151 11.383728 9.385388 8.532777 9.397971 28 C 12.954671 11.803798 9.644131 8.811716 9.543786 29 C 11.970794 10.979546 8.725771 7.905555 8.529730 30 C 10.633936 9.609347 7.388233 6.536310 7.204041 31 C 14.321749 13.210356 11.014579 10.203619 10.894360 32 H 1.076957 3.122884 4.434985 5.181114 4.681572 33 H 3.140684 1.076085 2.846728 3.324672 4.000245 34 H 4.231449 3.466242 3.773841 2.785480 2.171310 35 H 5.560086 6.352050 6.136845 5.434871 3.870766 36 H 5.825094 5.205430 2.914597 2.183656 2.663480 37 H 9.669553 7.990891 6.587106 5.672449 6.775910 38 H 11.460566 9.914247 8.190682 7.325342 8.350045 39 H 13.600163 12.179481 10.263488 9.420128 10.330325 40 H 12.339283 11.504321 9.175994 8.395645 8.896613 41 H 9.904029 9.043094 6.750033 5.919481 6.462511 42 H 3.734191 3.332941 1.083685 2.171600 2.845692 43 H 4.123950 2.792956 1.088663 2.146269 3.470429 16 17 18 19 20 16 C 0.000000 17 C 1.383317 0.000000 18 C 2.426483 1.395448 0.000000 19 C 2.759682 2.366157 1.371211 0.000000 20 C 2.397727 2.736223 2.386541 1.359441 0.000000 21 C 3.540986 4.678887 4.977261 4.245219 2.979511 22 C 4.473495 5.649340 6.067443 5.450020 4.268066 23 C 6.404993 7.598700 8.194633 7.742882 6.633363 24 C 6.512844 7.602855 7.968162 7.352112 6.275806 25 C 7.811057 8.811973 9.055505 8.381544 7.380586 26 C 8.934214 9.971161 10.307154 9.700044 8.691497 27 C 10.153039 11.127140 11.371342 10.722716 9.769072 28 C 10.384307 11.257096 11.330578 10.593081 9.718594 29 C 9.441120 10.249819 10.209447 9.403987 8.569880 30 C 8.120141 8.986456 9.015394 8.226204 7.324737 31 C 11.740956 12.565598 12.577025 11.821740 10.998703 32 H 4.669540 4.760429 4.955192 4.908565 4.749517 33 H 4.029911 5.121497 6.053154 5.979508 5.062421 34 H 1.079079 2.122904 3.389421 3.836936 3.391416 35 H 3.388733 2.140859 1.084338 2.166722 3.382492 36 H 3.945158 4.866465 4.855487 3.892462 2.678715 37 H 7.255857 8.453086 9.127488 8.747575 7.656575 38 H 8.980796 10.085999 10.559939 10.037377 8.987791 39 H 11.035397 12.033511 12.337406 11.729435 10.765281 40 H 9.852457 10.563177 10.382330 9.516735 8.771754 41 H 7.449225 8.247673 8.164151 7.304508 6.439981 42 H 4.059089 5.010219 5.102916 4.174647 2.929677 43 H 4.390521 5.616272 6.103857 5.444368 4.158329 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 3.795377 2.426697 0.000000 24 C 3.528867 2.222562 1.391838 0.000000 25 C 4.799134 3.597835 2.543460 1.468336 0.000000 26 C 6.016178 4.722817 3.012920 2.501927 1.397071 27 C 7.208557 5.974950 4.393459 3.767809 2.414688 28 C 7.398810 6.315940 5.202836 4.256137 2.788018 29 C 6.452621 5.530426 4.951956 3.747578 2.414446 30 C 5.090922 4.149364 3.778569 2.472141 1.397587 31 C 8.775996 7.727947 6.605935 5.684297 4.216195 32 H 6.481570 7.726705 9.834097 9.943814 11.270156 33 H 4.655838 5.336029 6.750911 7.325656 8.775082 34 H 3.866937 4.577759 6.214820 6.551817 7.916112 35 H 6.000371 7.046374 9.117663 8.857464 9.880681 36 H 1.080454 2.085980 4.456911 3.866965 4.915682 37 H 4.838165 3.485343 1.076906 2.222868 2.928372 38 H 6.198188 4.836650 2.707483 2.735030 2.157351 39 H 8.142807 6.863280 5.048436 4.641842 3.395248 40 H 6.929844 6.168672 5.893662 4.613155 3.395264 41 H 4.454936 3.753361 4.045573 2.656767 2.139389 42 H 2.697156 3.900087 6.114310 5.922680 7.112814 43 H 2.834216 3.579681 5.323908 5.507706 6.827552 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404162 1.397482 0.000000 29 C 2.782362 2.420700 1.397623 0.000000 30 C 2.410032 2.783087 2.404540 1.381772 0.000000 31 C 3.709026 2.445895 1.428178 2.448438 3.710807 32 H 12.434810 13.667843 13.848697 12.818112 11.498922 33 H 9.650981 10.999550 11.537345 10.821852 9.449222 34 H 8.925528 10.200532 10.572235 9.741634 8.399914 35 H 11.128522 12.144907 12.048819 10.910764 9.773385 36 H 6.239805 7.305634 7.291480 6.199273 4.905521 37 H 2.879761 4.209568 5.252711 5.285986 4.297964 38 H 1.080768 2.125384 3.377507 3.863037 3.395663 39 H 2.142190 1.080093 2.149399 3.397916 3.863154 40 H 3.862554 3.397828 2.149338 1.080217 2.142006 41 H 3.383658 3.862814 3.388337 2.142464 1.079831 42 H 8.309415 9.456056 9.568333 8.553309 7.270924 43 H 7.829631 9.081803 9.446693 8.639209 7.314436 31 32 33 34 35 31 C 0.000000 32 H 15.199005 0.000000 33 H 12.956813 4.151584 0.000000 34 H 11.956363 4.951391 3.554132 0.000000 35 H 13.250398 5.564988 7.021311 4.255048 0.000000 36 H 8.605719 6.627476 5.419684 4.505822 5.824306 37 H 6.583548 10.697507 7.382354 6.957524 10.033865 38 H 4.569300 12.464571 9.393555 8.843008 11.412003 39 H 2.663245 14.570046 11.730069 11.015565 13.112512 40 H 2.666900 13.131778 11.434392 10.253367 11.024011 41 H 4.587892 10.721192 8.992420 7.842254 8.908957 42 H 10.889243 4.572766 3.830779 4.513401 6.136717 43 H 10.821607 5.149059 2.785954 4.420376 7.181457 36 37 38 39 40 36 H 0.000000 37 H 5.531088 0.000000 38 H 6.592899 2.212192 0.000000 39 H 8.304509 4.654865 2.450000 0.000000 40 H 6.519956 6.306700 4.943196 4.287522 0.000000 41 H 4.093779 4.774244 4.283351 4.942899 2.477050 42 H 2.682030 7.087806 8.474094 10.384537 8.891790 43 H 3.388257 6.150421 7.775906 9.898422 9.171151 41 42 43 41 H 0.000000 42 H 6.533663 0.000000 43 H 6.798612 1.780611 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371290 0.0584474 0.0557182 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.6897051104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6544465966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000338 -0.000226 0.000173 Rot= 1.000000 0.000004 -0.000001 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2048 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2145 1813. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914682 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004985 0.000010042 0.000003215 2 9 -0.000001713 -0.000002544 -0.000006807 3 9 -0.000005348 -0.000006390 -0.000006762 4 8 0.000018248 0.000016725 -0.000002309 5 1 -0.000015229 -0.000003608 -0.000000956 6 7 0.000006065 0.000003936 -0.000003317 7 7 0.000006632 -0.000001925 0.000000662 8 7 0.000002055 -0.000004925 -0.000009749 9 7 0.000001023 0.000005834 0.000000042 10 7 0.000004160 -0.000002926 -0.000001474 11 6 -0.000011627 0.000001872 -0.000000330 12 6 -0.000006009 0.000000848 0.000014819 13 6 -0.000004856 0.000003618 0.000000520 14 6 -0.000003371 -0.000023202 0.000007215 15 6 -0.000004778 0.000001524 -0.000000278 16 6 0.000001579 0.000001675 -0.000002938 17 6 0.000002349 0.000010194 0.000012552 18 6 0.000001875 -0.000002618 0.000002688 19 6 -0.000004949 -0.000003185 -0.000006744 20 6 0.000010438 0.000005605 0.000011246 21 6 0.000004313 0.000001576 -0.000011728 22 6 -0.000002998 -0.000013422 0.000006904 23 6 0.000004433 0.000000867 -0.000007127 24 6 -0.000004064 -0.000000067 0.000003049 25 6 0.000000907 0.000004659 -0.000001176 26 6 0.000000029 0.000002069 -0.000003280 27 6 0.000000570 0.000006024 -0.000001089 28 6 0.000005116 -0.000007212 -0.000006224 29 6 -0.000000026 0.000000010 0.000005716 30 6 0.000002255 -0.000006732 -0.000002402 31 6 -0.000004556 0.000008199 0.000005498 32 1 0.000000273 0.000000558 -0.000003332 33 1 -0.000001211 -0.000005333 0.000002172 34 1 -0.000002209 -0.000002071 -0.000000846 35 1 -0.000001381 0.000002446 -0.000000259 36 1 0.000001931 0.000003872 0.000002820 37 1 0.000000488 -0.000004247 0.000001369 38 1 0.000000364 -0.000004022 -0.000001293 39 1 0.000000218 -0.000001643 0.000002048 40 1 0.000001204 0.000002395 0.000000694 41 1 0.000001131 0.000002161 -0.000001404 42 1 0.000001450 0.000004543 0.000002486 43 1 0.000000205 -0.000005181 -0.000003892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023202 RMS 0.000005766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014938 RMS 0.000002988 Search for a local minimum. Step number 11 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -2.47D-08 DEPred=-3.75D-08 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.72D-03 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00478 0.00592 0.01020 0.01191 0.01229 Eigenvalues --- 0.01329 0.01525 0.01635 0.01725 0.01733 Eigenvalues --- 0.01819 0.01844 0.01890 0.02076 0.02102 Eigenvalues --- 0.02117 0.02122 0.02125 0.02181 0.02184 Eigenvalues --- 0.02192 0.02225 0.02226 0.02245 0.02256 Eigenvalues --- 0.02259 0.02283 0.02292 0.02316 0.02352 Eigenvalues --- 0.02381 0.02510 0.02534 0.02556 0.03529 Eigenvalues --- 0.04870 0.05373 0.05670 0.06885 0.07390 Eigenvalues --- 0.08062 0.08171 0.09285 0.12672 0.13328 Eigenvalues --- 0.15650 0.15855 0.15981 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16011 0.16054 0.16060 Eigenvalues --- 0.16431 0.17154 0.20506 0.22027 0.22264 Eigenvalues --- 0.22944 0.23145 0.23201 0.23631 0.23714 Eigenvalues --- 0.23921 0.24237 0.24828 0.24942 0.24998 Eigenvalues --- 0.25038 0.25172 0.25813 0.25958 0.26093 Eigenvalues --- 0.27653 0.28111 0.30576 0.33353 0.34743 Eigenvalues --- 0.34915 0.35428 0.35474 0.35640 0.35806 Eigenvalues --- 0.35870 0.35890 0.35960 0.35990 0.36097 Eigenvalues --- 0.36333 0.36398 0.36993 0.37453 0.38726 Eigenvalues --- 0.40202 0.41321 0.41889 0.42202 0.42925 Eigenvalues --- 0.44424 0.44700 0.45057 0.46089 0.46332 Eigenvalues --- 0.46801 0.47007 0.47289 0.47427 0.49067 Eigenvalues --- 0.49309 0.51049 0.52174 0.52563 0.52792 Eigenvalues --- 0.54124 0.54465 0.55495 0.56655 0.57358 Eigenvalues --- 0.60863 0.66858 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.60130227D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.89881 0.19485 -0.01270 -0.02522 -0.04159 RFO-DIIS coefs: -0.01416 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015917 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 3.34589 -0.00001 0.00001 -0.00004 -0.00003 3.34586 R2 3.19714 -0.00001 0.00000 -0.00002 -0.00002 3.19712 R3 2.53575 0.00001 -0.00001 0.00002 0.00001 2.53576 R4 2.57534 -0.00001 0.00000 -0.00002 -0.00002 2.57532 R5 1.82257 0.00001 -0.00002 0.00003 0.00001 1.82258 R6 2.66467 -0.00001 0.00003 -0.00005 -0.00001 2.66465 R7 2.56536 0.00000 0.00000 0.00000 0.00001 2.56536 R8 2.48552 0.00001 -0.00001 0.00002 0.00001 2.48553 R9 2.55378 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 -0.00000 -0.00000 2.48825 R11 2.54378 -0.00001 0.00001 -0.00002 -0.00001 2.54377 R12 2.71646 -0.00000 -0.00000 -0.00000 -0.00001 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53513 -0.00000 0.00000 0.00000 0.00000 2.53513 R15 2.18957 -0.00000 0.00000 -0.00000 -0.00000 2.18957 R16 2.03515 0.00000 -0.00001 0.00001 0.00001 2.03516 R17 2.03351 0.00001 -0.00001 0.00002 0.00001 2.03352 R18 2.91625 -0.00000 -0.00000 -0.00001 -0.00001 2.91624 R19 2.04787 0.00001 -0.00001 0.00002 0.00001 2.04788 R20 2.05727 0.00000 -0.00000 0.00001 0.00000 2.05728 R21 2.95582 0.00000 -0.00002 0.00001 -0.00001 2.95581 R22 2.77443 -0.00001 0.00001 -0.00002 -0.00001 2.77442 R23 2.63481 0.00000 0.00000 -0.00000 0.00000 2.63481 R24 2.62757 -0.00000 0.00001 -0.00001 0.00001 2.62757 R25 2.61409 -0.00000 0.00000 -0.00000 -0.00000 2.61409 R26 2.03916 0.00000 -0.00000 0.00001 0.00001 2.03917 R27 2.63701 -0.00001 0.00001 -0.00002 -0.00001 2.63701 R28 2.59121 -0.00001 -0.00000 -0.00001 -0.00001 2.59121 R29 2.04910 0.00000 -0.00000 0.00001 0.00000 2.04911 R30 2.56897 0.00000 -0.00000 0.00001 0.00001 2.56898 R31 2.61437 0.00000 -0.00001 0.00001 0.00000 2.61437 R32 2.04176 0.00000 -0.00000 0.00001 0.00001 2.04177 R33 2.63019 0.00000 -0.00000 0.00001 0.00001 2.63020 R34 2.03506 0.00000 -0.00001 0.00001 0.00001 2.03507 R35 2.77475 -0.00001 0.00001 -0.00002 -0.00001 2.77474 R36 2.64008 -0.00000 0.00000 -0.00001 -0.00000 2.64008 R37 2.64106 -0.00000 0.00001 -0.00001 -0.00001 2.64105 R38 2.61158 0.00000 -0.00000 0.00001 0.00000 2.61158 R39 2.04235 0.00000 -0.00001 0.00001 0.00001 2.04236 R40 2.64086 -0.00000 0.00000 -0.00001 -0.00000 2.64085 R41 2.04108 0.00000 -0.00000 0.00001 0.00000 2.04108 R42 2.64112 -0.00000 0.00000 -0.00001 -0.00000 2.64112 R43 2.69886 0.00001 -0.00001 0.00002 0.00001 2.69887 R44 2.61117 0.00000 -0.00001 0.00001 0.00001 2.61118 R45 2.04131 0.00000 -0.00000 0.00001 0.00000 2.04132 R46 2.04059 0.00000 -0.00000 0.00001 0.00000 2.04059 A1 1.55270 0.00000 -0.00000 0.00001 0.00000 1.55270 A2 1.89762 0.00000 -0.00000 0.00001 0.00001 1.89763 A3 1.78812 0.00000 -0.00002 0.00002 0.00001 1.78813 A4 1.78359 -0.00000 -0.00002 0.00001 -0.00001 1.78358 A5 1.91504 0.00001 0.00000 0.00002 0.00002 1.91506 A6 2.10182 0.00000 -0.00001 0.00001 0.00001 2.10183 A7 2.25725 -0.00001 0.00001 -0.00004 -0.00003 2.25722 A8 1.95937 -0.00001 0.00000 -0.00001 -0.00001 1.95936 A9 2.01244 -0.00000 0.00002 -0.00002 -0.00000 2.01244 A10 2.14982 0.00000 -0.00001 0.00001 -0.00000 2.14982 A11 2.12091 0.00000 -0.00001 0.00002 0.00000 2.12091 A12 1.92542 -0.00001 0.00001 -0.00003 -0.00002 1.92540 A13 2.21862 0.00000 -0.00000 0.00001 0.00001 2.21863 A14 2.13914 0.00000 -0.00001 0.00001 0.00001 2.13915 A15 1.93524 -0.00001 0.00000 -0.00003 -0.00003 1.93521 A16 1.87723 0.00000 0.00000 0.00003 0.00003 1.87726 A17 1.91968 -0.00000 0.00000 -0.00004 -0.00004 1.91964 A18 1.92496 0.00000 0.00001 0.00001 0.00002 1.92498 A19 1.88541 0.00000 -0.00000 0.00000 -0.00000 1.88541 A20 1.92167 0.00000 -0.00001 0.00003 0.00001 1.92168 A21 1.83263 -0.00000 -0.00000 -0.00000 -0.00001 1.83262 A22 1.94153 -0.00000 0.00002 -0.00002 -0.00000 1.94153 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0.00002 0.00005 0.09103 D59 3.14092 -0.00000 0.00002 -0.00009 -0.00007 3.14085 D60 -0.07015 0.00000 -0.00001 0.00001 0.00000 -0.07015 D61 0.07654 -0.00000 0.00004 -0.00013 -0.00008 0.07646 D62 -3.13453 -0.00000 0.00001 -0.00002 -0.00002 -3.13454 D63 -3.10345 0.00000 -0.00002 0.00012 0.00010 -3.10335 D64 0.11094 0.00000 0.00000 0.00007 0.00008 0.11101 D65 0.10848 0.00000 0.00002 0.00002 0.00004 0.10852 D66 -2.96032 -0.00000 0.00004 -0.00003 0.00001 -2.96031 D67 -0.04678 -0.00000 -0.00000 -0.00003 -0.00003 -0.04681 D68 3.01839 0.00000 -0.00002 0.00002 -0.00000 3.01839 D69 3.02767 -0.00000 -0.00003 -0.00002 -0.00005 3.02762 D70 -0.05214 0.00000 -0.00002 0.00001 -0.00002 -0.05215 D71 0.09386 -0.00000 -0.00001 -0.00001 -0.00003 0.09383 D72 -3.10374 -0.00000 0.00000 -0.00002 -0.00002 -3.10376 D73 -3.07185 -0.00000 -0.00002 -0.00001 -0.00003 -3.07189 D74 0.01373 -0.00000 -0.00000 -0.00002 -0.00002 0.01371 D75 0.00874 -0.00000 -0.00002 -0.00002 -0.00004 0.00870 D76 3.13806 -0.00000 -0.00002 0.00001 -0.00001 3.13805 D77 -3.12238 -0.00000 0.00001 -0.00005 -0.00004 -3.12242 D78 0.00694 -0.00000 0.00001 -0.00002 -0.00001 0.00693 D79 -3.05442 -0.00000 -0.00003 -0.00003 -0.00006 -3.05448 D80 0.08672 -0.00000 -0.00002 -0.00003 -0.00006 0.08666 D81 0.10004 -0.00000 -0.00002 -0.00007 -0.00009 0.09995 D82 -3.04200 -0.00000 -0.00002 -0.00007 -0.00009 -3.04209 D83 -3.13836 -0.00000 0.00000 -0.00001 -0.00001 -3.13837 D84 0.01119 -0.00000 -0.00000 -0.00001 -0.00001 0.01118 D85 0.00368 -0.00000 -0.00000 -0.00001 -0.00001 0.00367 D86 -3.12995 -0.00000 -0.00000 -0.00001 -0.00001 -3.12996 D87 3.13859 0.00000 0.00000 0.00001 0.00001 3.13860 D88 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D89 -0.00344 0.00000 0.00000 0.00001 0.00001 -0.00343 D90 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D91 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D92 -3.14016 0.00000 -0.00000 0.00000 0.00000 -3.14016 D93 3.13244 0.00000 0.00000 0.00000 0.00001 3.13245 D94 -0.00639 0.00000 0.00000 0.00000 0.00000 -0.00639 D95 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14158 D97 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D98 -0.00273 -0.00000 0.00000 -0.00000 -0.00000 -0.00273 D99 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 D100 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D101 -3.14137 0.00000 0.00000 0.00000 0.00001 -3.14137 D102 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D103 0.00085 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D106 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000737 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-5.810705D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229278 5.328513 7.763821 2 9 0 -0.197384 7.355669 1.466165 3 9 0 3.059833 10.104095 4.835374 4 8 0 2.796324 5.893129 5.092758 5 1 0 1.848463 5.717297 5.063781 6 7 0 4.816751 6.251340 1.482891 7 7 0 4.790499 8.246859 2.542091 8 7 0 4.712871 7.232555 3.431721 9 7 0 1.925472 7.700874 8.772277 10 7 0 -0.169923 9.202759 15.904964 11 6 0 4.855219 7.605411 1.393995 12 6 0 4.716313 6.054985 2.779555 13 6 0 4.480343 7.501978 4.824454 14 6 0 2.995739 7.285908 5.186068 15 6 0 2.089006 8.057418 4.171588 16 6 0 1.295057 7.348788 3.270752 17 6 0 0.562483 8.048153 2.328529 18 6 0 0.534057 9.443191 2.310454 19 6 0 1.362148 10.106136 3.179349 20 6 0 2.146589 9.442944 4.069806 21 6 0 2.644730 7.810178 6.511748 22 6 0 2.260713 7.093820 7.631275 23 6 0 1.761859 5.489035 9.381873 24 6 0 1.653944 6.826250 9.752590 25 6 0 1.265390 7.314855 11.081605 26 6 0 1.074443 6.442520 12.156022 27 6 0 0.705036 6.924031 13.397627 28 6 0 0.521706 8.297020 13.582663 29 6 0 0.713429 9.177950 12.514698 30 6 0 1.082470 8.686555 11.277103 31 6 0 0.139971 8.797904 14.864497 32 1 0 4.939255 8.132435 0.458567 33 1 0 4.645881 5.110139 3.289728 34 1 0 1.286971 6.270338 3.234724 35 1 0 -0.181844 9.943641 1.667937 36 1 0 2.664027 8.883092 6.637733 37 1 0 1.578506 4.617010 9.986596 38 1 0 1.220361 5.378812 12.032332 39 1 0 0.559646 6.246567 14.226185 40 1 0 0.571350 10.238595 12.662072 41 1 0 1.233463 9.356777 10.444010 42 1 0 4.766735 8.530400 5.010767 43 1 0 5.077822 6.830077 5.438258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046880 0.000000 3 F 5.663198 5.432760 0.000000 4 O 2.788352 4.924783 4.227047 0.000000 5 H 2.754340 4.451134 4.556708 0.964467 0.000000 6 N 6.855415 5.134332 5.400891 4.152299 4.681742 7 N 6.507154 5.179846 3.421064 4.002834 4.627437 8 N 5.344222 5.290479 3.598406 2.868146 3.628286 9 N 2.595646 7.616098 4.749889 4.191083 4.206358 10 N 9.329745 14.556490 11.566311 11.689998 11.565188 11 C 7.256343 5.059286 4.616268 4.566379 5.106162 12 C 5.617474 5.249875 4.833799 3.010560 3.681886 13 C 4.293148 5.760264 2.964622 2.344420 3.188911 14 C 3.326210 4.902915 2.840647 1.410074 1.947238 15 C 4.513396 3.611003 2.360509 2.456217 2.515957 16 C 5.014175 2.341786 3.626871 2.773527 2.486559 17 C 6.302146 1.341865 4.092424 4.156337 3.816836 18 C 7.038719 2.367610 3.632019 5.045990 4.815679 19 C 6.677947 3.596138 2.371615 4.844319 4.800989 20 C 5.530020 4.077975 1.362802 3.750970 3.867468 21 C 2.810507 5.808795 2.871341 2.389893 2.666608 22 C 1.770555 6.642243 4.185381 2.858777 2.942243 23 C 1.691845 8.365488 6.607130 4.430566 4.324988 24 C 2.555274 8.507205 6.074521 4.887717 4.822089 25 C 3.985263 9.726154 7.072149 6.342818 6.253509 26 C 4.676119 10.803908 8.422636 7.290844 7.171119 27 C 6.050516 11.973322 9.432394 8.625954 8.498036 28 C 6.751796 12.174266 9.285617 9.112138 8.999256 29 C 6.299746 11.234784 8.083030 8.379361 8.293406 30 C 4.993471 9.983175 6.885874 6.999045 6.928824 31 C 8.174440 13.479954 10.526873 10.534743 10.414563 32 H 8.280863 5.291850 5.155203 5.575157 6.049288 33 H 5.089712 5.641365 5.462981 2.699047 3.367707 34 H 4.720985 2.551284 4.516948 2.423371 1.991627 35 H 8.017027 2.595872 4.535072 6.083218 5.789291 36 H 3.753946 6.104573 2.212692 3.368134 3.628323 37 H 2.422905 9.124242 7.670562 5.202039 5.051497 38 H 4.386414 10.842594 8.803872 7.134834 7.004983 39 H 6.737406 12.830484 10.455563 9.409948 9.267730 40 H 7.130953 11.586654 8.213881 9.007113 8.933487 41 H 4.939834 9.308783 5.945663 6.563176 6.524638 42 H 4.926467 6.211817 2.328259 3.293090 4.053723 43 H 3.972045 6.624316 3.892935 2.490477 3.436171 6 7 8 9 10 6 N 0.000000 7 N 2.259356 0.000000 8 N 2.184378 1.351399 0.000000 9 N 7.974697 6.879076 6.042389 0.000000 10 N 15.542650 14.285863 13.539025 7.584297 0.000000 11 C 1.357531 1.316727 2.076442 7.939243 15.439294 12 C 1.315287 2.205947 1.346106 6.812522 14.354795 13 C 3.583757 2.420790 1.437486 4.706615 12.136528 14 C 4.254401 3.336945 2.455427 3.765443 11.339774 15 C 4.234572 3.160571 2.848240 4.617381 12.003611 16 C 4.099167 3.681792 3.423577 5.548708 12.853275 17 C 4.694937 4.238067 4.371265 6.595470 13.645113 18 C 5.405020 4.427433 4.858666 6.835705 13.614849 19 C 5.447174 3.951784 4.421370 6.114202 12.849304 20 C 4.899819 3.279450 3.446560 5.019654 12.062125 21 C 5.695353 4.533562 3.754654 2.374715 9.904245 22 C 6.711612 5.799061 4.865037 1.335210 8.877474 23 C 8.503375 7.972507 6.866778 2.300133 7.750758 24 C 8.872530 7.990457 7.033883 1.341533 6.842952 25 C 10.289730 9.285382 8.391223 2.432636 5.374858 26 C 11.311815 10.463861 9.485555 3.709102 4.818913 27 C 12.622188 11.674053 10.746032 4.846319 3.499271 28 C 13.001411 11.837201 11.033612 5.046362 2.586850 29 C 12.128605 10.813987 10.113387 4.201966 3.503545 30 C 10.761120 9.499644 8.766068 2.820704 4.822038 31 C 14.402245 13.182289 12.412499 6.442565 1.158668 32 H 2.145406 2.091960 3.114591 8.853638 16.304615 33 H 2.143874 3.227830 2.128214 6.646117 14.109773 34 H 3.940638 4.081799 3.563911 5.754877 13.086505 35 H 6.217176 5.326107 5.866785 7.742249 14.256296 36 H 6.175170 4.658428 4.147355 2.549389 9.696135 37 H 9.245013 8.883319 7.722158 3.332443 7.688509 38 H 11.179715 10.537373 9.465965 4.064125 5.617182 39 H 13.435569 12.586474 11.607839 5.807375 3.477016 40 H 12.605385 11.143709 10.554045 4.837787 3.484076 41 H 10.138310 8.736403 8.111153 2.452668 5.640500 42 H 4.200301 2.485019 2.044674 4.786423 11.979406 43 H 4.005999 3.236914 2.078791 4.670254 11.946563 11 12 13 14 15 11 C 0.000000 12 C 2.083960 0.000000 13 C 3.452432 2.516165 0.000000 14 C 4.235512 3.204193 1.543210 0.000000 15 C 3.946045 3.584723 2.540323 1.564150 0.000000 16 C 4.032720 3.690555 3.547324 2.562169 1.394280 17 C 4.415536 4.629303 4.677347 3.829789 2.393162 18 C 4.784325 5.402894 5.065736 4.356938 2.793215 19 C 4.652167 5.274664 4.383053 3.827431 2.389583 20 C 4.227667 4.443703 3.127818 2.572917 1.390452 21 C 5.578493 4.615346 2.512254 1.468160 2.417914 22 C 6.774722 5.536095 3.601610 2.560508 3.595475 23 C 8.823498 7.255322 5.675575 4.728213 5.818135 24 C 8.984507 7.654814 5.721159 4.781718 5.731723 25 C 10.335429 9.078556 7.037248 6.144290 6.998434 26 C 11.465942 10.066357 8.153189 7.278939 8.209046 27 C 12.719099 11.383718 9.385427 8.532759 9.397858 28 C 12.954586 11.803753 9.644123 8.811697 9.543698 29 C 11.970687 10.979481 8.725730 7.905542 8.529672 30 C 10.633830 9.609282 7.388195 6.536292 7.203976 31 C 14.321664 13.210312 11.014568 10.203605 10.894282 32 H 1.076960 3.122897 4.434981 5.181035 4.681460 33 H 3.140701 1.076090 2.846697 3.324612 4.000218 34 H 4.231205 3.466114 3.773831 2.785501 2.171320 35 H 5.560069 6.352109 6.136881 5.434871 3.870770 36 H 5.824996 5.205344 2.914525 2.183658 2.663505 37 H 9.669550 7.990936 6.587215 5.672446 6.775791 38 H 11.460547 9.914271 8.190776 7.325320 8.349896 39 H 13.600129 12.179488 10.263550 9.420112 10.330201 40 H 12.339156 11.504237 9.175922 8.395634 8.896580 41 H 9.903896 9.043005 6.749956 5.919465 6.462473 42 H 3.734231 3.332946 1.083691 2.171616 2.845728 43 H 4.123926 2.792877 1.088663 2.146264 3.470424 16 17 18 19 20 16 C 0.000000 17 C 1.383315 0.000000 18 C 2.426482 1.395445 0.000000 19 C 2.759678 2.366148 1.371207 0.000000 20 C 2.397725 2.736217 2.386542 1.359444 0.000000 21 C 3.540982 4.678858 4.977203 4.245153 2.979454 22 C 4.473440 5.649235 6.067291 5.449873 4.267958 23 C 6.404872 7.598503 8.194377 7.742655 6.633209 24 C 6.512762 7.602698 7.967931 7.351891 6.275653 25 C 7.810983 8.811819 9.055262 8.381305 7.380420 26 C 8.934093 9.970947 10.306855 9.699769 8.691313 27 C 10.152937 11.126944 11.371051 10.722443 9.768891 28 C 10.384254 11.256959 11.330338 10.592837 9.718427 29 C 9.441116 10.249745 10.209267 9.403782 8.569736 30 C 8.120127 8.986374 9.015212 8.225998 7.324589 31 C 11.740915 12.565474 12.576793 11.821501 10.998543 32 H 4.669333 4.760252 4.955132 4.908548 4.749470 33 H 4.029880 5.121520 6.053215 5.979554 5.062428 34 H 1.079082 2.122898 3.389417 3.836934 3.391421 35 H 3.388733 2.140860 1.084340 2.166722 3.382496 36 H 3.945216 4.866503 4.855495 3.892447 2.678698 37 H 7.255723 8.452872 9.127215 8.747339 7.656420 38 H 8.980627 10.085731 10.559598 10.037081 8.987596 39 H 11.035272 12.033285 12.337087 11.729146 10.765094 40 H 9.852494 10.563155 10.382200 9.516562 8.771629 41 H 7.449257 8.247650 8.164029 7.304341 6.439852 42 H 4.059115 5.010260 5.102983 4.174715 2.929728 43 H 4.390496 5.616263 6.103878 5.444398 4.158348 21 22 23 24 25 21 C 0.000000 22 C 1.383466 0.000000 23 C 3.795364 2.426681 0.000000 24 C 3.528857 2.222552 1.391841 0.000000 25 C 4.799116 3.597819 2.543460 1.468329 0.000000 26 C 6.016155 4.722792 3.012902 2.501910 1.397068 27 C 7.208536 5.974928 4.393446 3.767795 2.414683 28 C 7.398790 6.315920 5.202826 4.256123 2.788011 29 C 6.452607 5.530416 4.951959 3.747573 2.414445 30 C 5.090904 4.149352 3.778571 2.472136 1.397584 31 C 8.775981 7.727933 6.605930 5.684288 4.216193 32 H 6.481489 7.726646 9.834063 9.943755 11.270078 33 H 4.655773 5.336015 6.750954 7.325661 8.775069 34 H 3.866976 4.577768 6.214772 6.551816 7.916124 35 H 6.000308 7.046202 9.117363 8.857193 9.880392 36 H 1.080458 2.085973 4.456887 3.866938 4.915644 37 H 4.838153 3.485331 1.076910 2.222879 2.928387 38 H 6.198162 4.836619 2.707453 2.735012 2.157352 39 H 8.142788 6.863257 5.048419 4.641828 3.395246 40 H 6.929834 6.168669 5.893669 4.613154 3.395265 41 H 4.454921 3.753357 4.045586 2.656771 2.139391 42 H 2.697140 3.900125 6.114388 5.922709 7.112808 43 H 2.834239 3.579802 5.324105 5.507850 6.827664 26 27 28 29 30 26 C 0.000000 27 C 1.381989 0.000000 28 C 2.404161 1.397480 0.000000 29 C 2.782365 2.420700 1.397621 0.000000 30 C 2.410032 2.783086 2.404538 1.381775 0.000000 31 C 3.709030 2.445897 1.428183 2.448438 3.710809 32 H 12.434752 13.667777 13.848600 12.817996 11.498807 33 H 9.650989 10.999549 11.537311 10.821800 9.449170 34 H 8.925490 10.200517 10.572271 9.741719 8.399987 35 H 11.128164 12.144555 12.048529 10.910546 9.773169 36 H 6.239767 7.305596 7.291439 6.199234 4.905477 37 H 2.879753 4.209563 5.252713 5.286004 4.297982 38 H 1.080771 2.125391 3.377511 3.863044 3.395665 39 H 2.142192 1.080095 2.149399 3.397918 3.863156 40 H 3.862560 3.397830 2.149340 1.080218 2.142011 41 H 3.383661 3.862815 3.388337 2.142467 1.079834 42 H 8.309448 9.456068 9.568288 8.553221 7.270843 43 H 7.829789 9.081939 9.446768 8.639238 7.314468 31 32 33 34 35 31 C 0.000000 32 H 15.198908 0.000000 33 H 12.956779 4.151603 0.000000 34 H 11.956414 4.951124 3.554063 0.000000 35 H 13.250113 5.564953 7.021387 4.255043 0.000000 36 H 8.605683 6.627386 5.419599 4.505911 5.824313 37 H 6.583553 10.697486 7.382413 6.957461 10.033540 38 H 4.569310 12.464536 9.393588 8.842916 11.411596 39 H 2.663248 14.569996 11.730085 11.015525 13.112123 40 H 2.666900 13.131643 11.434321 10.253491 11.023852 41 H 4.587895 10.721053 8.992345 7.842370 8.908813 42 H 10.889192 4.572819 3.830766 4.513421 6.136791 43 H 10.821677 5.149045 2.785847 4.420342 7.181483 36 37 38 39 40 36 H 0.000000 37 H 5.531067 0.000000 38 H 6.592863 2.212158 0.000000 39 H 8.304474 4.654852 2.450007 0.000000 40 H 6.519920 6.306722 4.943204 4.287525 0.000000 41 H 4.093731 4.774271 4.283356 4.942902 2.477055 42 H 2.681937 7.087898 8.474175 10.384576 8.891662 43 H 3.388217 6.150630 7.776115 9.898588 9.171137 41 42 43 41 H 0.000000 42 H 6.533531 0.000000 43 H 6.798591 1.780624 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371340 0.0584480 0.0557193 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7018151844 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6665564357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000047 -0.000048 0.000035 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 841. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3362 2669. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914683 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 0.000007089 -0.000000641 2 9 -0.000002796 -0.000001035 -0.000002367 3 9 -0.000002556 -0.000002908 -0.000002938 4 8 0.000007934 0.000012438 0.000001519 5 1 -0.000008765 -0.000001868 -0.000000023 6 7 -0.000001040 0.000002966 -0.000004621 7 7 -0.000002392 -0.000004401 0.000000966 8 7 0.000005174 0.000001195 -0.000001697 9 7 -0.000000674 0.000002470 0.000000411 10 7 -0.000000003 -0.000001232 -0.000001672 11 6 0.000000106 -0.000002571 -0.000003163 12 6 -0.000003344 0.000001916 0.000006058 13 6 -0.000000547 0.000002656 0.000000396 14 6 -0.000001035 -0.000018839 0.000006637 15 6 -0.000004925 0.000006611 -0.000001667 16 6 -0.000001861 -0.000001502 -0.000000209 17 6 0.000004435 0.000005069 0.000004407 18 6 0.000001332 -0.000000527 0.000000215 19 6 -0.000003302 -0.000001628 -0.000001539 20 6 0.000006532 0.000002203 0.000003936 21 6 0.000001801 0.000000936 -0.000006598 22 6 -0.000001763 -0.000008232 0.000001087 23 6 -0.000000711 -0.000000427 -0.000000970 24 6 0.000000030 -0.000000816 0.000000981 25 6 0.000000543 0.000002233 -0.000000281 26 6 -0.000000289 0.000000976 0.000000616 27 6 0.000000597 0.000001841 -0.000001102 28 6 0.000000254 -0.000002648 -0.000003356 29 6 0.000000443 -0.000000553 0.000002344 30 6 0.000001834 -0.000001749 -0.000000511 31 6 0.000004031 0.000003808 0.000004586 32 1 -0.000000364 -0.000000493 -0.000001625 33 1 -0.000000407 -0.000001697 -0.000000552 34 1 -0.000001353 -0.000000208 -0.000000913 35 1 -0.000000815 0.000001775 0.000000661 36 1 0.000001751 0.000000934 0.000000871 37 1 0.000000010 -0.000001313 0.000000041 38 1 -0.000000135 -0.000001232 -0.000000459 39 1 0.000000233 -0.000000557 0.000001075 40 1 0.000001257 0.000001155 0.000000465 41 1 0.000000985 0.000000723 -0.000000267 42 1 0.000000290 0.000000220 0.000000455 43 1 -0.000000411 -0.000002776 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018839 RMS 0.000003341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010575 RMS 0.000001595 Search for a local minimum. Step number 12 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -6.25D-09 DEPred=-5.81D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.87D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00435 0.00595 0.01034 0.01190 0.01226 Eigenvalues --- 0.01249 0.01507 0.01630 0.01692 0.01802 Eigenvalues --- 0.01842 0.01867 0.01893 0.02076 0.02099 Eigenvalues --- 0.02107 0.02124 0.02127 0.02184 0.02186 Eigenvalues --- 0.02193 0.02226 0.02226 0.02246 0.02257 Eigenvalues --- 0.02259 0.02289 0.02294 0.02319 0.02358 Eigenvalues --- 0.02474 0.02534 0.02542 0.02610 0.03524 Eigenvalues --- 0.05312 0.05589 0.05730 0.06799 0.07482 Eigenvalues --- 0.08033 0.08264 0.09291 0.12693 0.13309 Eigenvalues --- 0.15618 0.15793 0.15965 0.15999 0.16000 Eigenvalues --- 0.16003 0.16004 0.16010 0.16037 0.16066 Eigenvalues --- 0.16476 0.17073 0.20434 0.22003 0.22337 Eigenvalues --- 0.22907 0.23056 0.23268 0.23655 0.23694 Eigenvalues --- 0.23884 0.24469 0.24648 0.24946 0.24951 Eigenvalues --- 0.25013 0.25126 0.25824 0.25870 0.26770 Eigenvalues --- 0.27698 0.28337 0.30861 0.33962 0.34691 Eigenvalues --- 0.34915 0.35436 0.35487 0.35548 0.35801 Eigenvalues --- 0.35870 0.35890 0.35968 0.35991 0.36079 Eigenvalues --- 0.36328 0.36425 0.36874 0.37313 0.39356 Eigenvalues --- 0.41042 0.41270 0.41909 0.42260 0.42922 Eigenvalues --- 0.44386 0.44740 0.45057 0.46077 0.46252 Eigenvalues --- 0.46703 0.47228 0.47272 0.47761 0.48962 Eigenvalues --- 0.49123 0.51127 0.52256 0.52564 0.52936 Eigenvalues --- 0.54150 0.54319 0.54725 0.56342 0.56953 Eigenvalues --- 0.61279 0.67087 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.12135457D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.34734679D-03 Quartic linear search produced a step of 0.25379. Iteration 1 RMS(Cart)= 0.00024448 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34586 -0.00001 -0.00001 -0.00003 -0.00004 3.34583 R2 3.19712 -0.00000 -0.00000 -0.00001 -0.00001 3.19711 R3 2.53576 0.00000 0.00000 0.00001 0.00001 2.53577 R4 2.57532 -0.00001 -0.00000 -0.00002 -0.00002 2.57530 R5 1.82258 0.00001 0.00000 0.00001 0.00002 1.82259 R6 2.66465 -0.00001 -0.00000 -0.00002 -0.00002 2.66463 R7 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56536 R8 2.48553 0.00001 0.00000 0.00001 0.00001 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48825 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 -0.00001 -0.00001 2.54376 R12 2.71646 0.00000 -0.00000 0.00001 0.00001 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 0.00000 2.52318 R14 2.53513 0.00000 0.00000 0.00000 0.00000 2.53513 R15 2.18957 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00001 2.03352 R18 2.91624 0.00000 -0.00000 0.00001 0.00001 2.91625 R19 2.04788 0.00000 0.00000 0.00000 0.00001 2.04789 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95581 0.00001 -0.00000 0.00001 0.00001 2.95583 R22 2.77442 -0.00000 -0.00000 -0.00002 -0.00002 2.77440 R23 2.63481 0.00000 0.00000 0.00000 0.00000 2.63481 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61409 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59121 -0.00000 -0.00000 -0.00001 -0.00001 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61437 0.00000 0.00000 0.00000 0.00000 2.61438 R32 2.04177 0.00000 0.00000 0.00001 0.00001 2.04178 R33 2.63020 0.00000 0.00000 0.00000 0.00001 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00001 2.03507 R35 2.77474 -0.00000 -0.00000 -0.00000 -0.00001 2.77473 R36 2.64008 0.00000 -0.00000 0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 -0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04237 R40 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R41 2.04108 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 -0.00000 -0.00000 -0.00000 2.64112 R43 2.69887 0.00000 0.00000 0.00001 0.00001 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55270 0.00000 0.00000 0.00000 0.00001 1.55270 A2 1.89763 0.00000 0.00000 0.00001 0.00002 1.89765 A3 1.78813 0.00000 0.00000 -0.00000 0.00000 1.78813 A4 1.78358 0.00000 -0.00000 0.00001 0.00000 1.78358 A5 1.91506 -0.00000 0.00001 -0.00000 0.00000 1.91506 A6 2.10183 0.00000 0.00000 0.00002 0.00002 2.10185 A7 2.25722 -0.00000 -0.00001 -0.00002 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0.00001 3.13755 D98 -0.00273 0.00000 -0.00000 0.00001 0.00001 -0.00272 D99 0.00155 -0.00000 0.00000 -0.00001 -0.00001 0.00154 D100 -3.14087 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00001 -0.00001 -3.14138 D102 -0.00061 -0.00000 0.00000 -0.00001 -0.00000 -0.00061 D103 0.00084 0.00000 -0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 0.00000 3.14137 D105 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001133 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-2.921012D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229164 5.328526 7.763760 2 9 0 -0.197506 7.355497 1.466432 3 9 0 3.059908 10.104035 4.835326 4 8 0 2.796592 5.893083 5.092806 5 1 0 1.848738 5.717185 5.063754 6 7 0 4.816742 6.251448 1.482812 7 7 0 4.790384 8.246968 2.542000 8 7 0 4.712971 7.232664 3.431645 9 7 0 1.925592 7.700889 8.772260 10 7 0 -0.170107 9.202772 15.904863 11 6 0 4.855059 7.605521 1.393899 12 6 0 4.716455 6.055093 2.779494 13 6 0 4.480501 7.502045 4.824401 14 6 0 2.995928 7.285862 5.186089 15 6 0 2.089069 8.057329 4.171678 16 6 0 1.295079 7.348670 3.270897 17 6 0 0.562370 8.048015 2.328769 18 6 0 0.533818 9.443050 2.310756 19 6 0 1.361966 10.106022 3.179568 20 6 0 2.146581 9.442860 4.069899 21 6 0 2.644951 7.810146 6.511761 22 6 0 2.260818 7.093812 7.631266 23 6 0 1.761682 5.489050 9.381785 24 6 0 1.653904 6.826269 9.752537 25 6 0 1.265350 7.314889 11.081542 26 6 0 1.074098 6.442528 12.155882 27 6 0 0.704702 6.924045 13.397487 28 6 0 0.521689 8.297065 13.582595 29 6 0 0.713707 9.178022 12.514708 30 6 0 1.082737 8.686618 11.277110 31 6 0 0.139974 8.797961 14.864437 32 1 0 4.938945 8.132542 0.458453 33 1 0 4.646182 5.110241 3.289685 34 1 0 1.287048 6.270218 3.234824 35 1 0 -0.182224 9.943470 1.668369 36 1 0 2.664345 8.883060 6.637767 37 1 0 1.578222 4.617019 9.986473 38 1 0 1.219762 5.378789 12.032128 39 1 0 0.559077 6.246560 14.225989 40 1 0 0.571869 10.238692 12.662141 41 1 0 1.233959 9.356862 10.444074 42 1 0 4.766854 8.530476 5.010749 43 1 0 5.078048 6.830135 5.438131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046537 0.000000 3 F 5.663157 5.432739 0.000000 4 O 2.788315 4.924821 4.227026 0.000000 5 H 2.754236 4.451056 4.556705 0.964475 0.000000 6 N 6.855484 5.134382 5.400763 4.152287 4.681627 7 N 6.507221 5.179827 3.420905 4.002823 4.627345 8 N 5.344367 5.290552 3.598293 2.868177 3.628262 9 N 2.595638 7.615902 4.749867 4.191085 4.206425 10 N 9.329729 14.556149 11.566327 11.689993 11.565237 11 C 7.256388 5.059268 4.616120 4.566360 5.106037 12 C 5.617600 5.249971 4.833687 3.010570 3.681824 13 C 4.293313 5.760311 2.964550 2.344430 3.188917 14 C 3.326182 4.902930 2.840638 1.410060 1.947244 15 C 4.513208 3.611004 2.360500 2.456222 2.515916 16 C 5.013912 2.341784 3.626858 2.773558 2.486486 17 C 6.301822 1.341871 4.092400 4.156366 3.816760 18 C 7.038378 2.367614 3.632008 5.046010 4.815608 19 C 6.677673 3.596134 2.371612 4.844325 4.800936 20 C 5.529844 4.077973 1.362790 3.750969 3.867442 21 C 2.810484 5.808753 2.871332 2.389887 2.666677 22 C 1.770534 6.642064 4.185363 2.858774 2.942283 23 C 1.691837 8.365098 6.607100 4.430534 4.324930 24 C 2.555267 8.506899 6.074500 4.887706 4.822107 25 C 3.985254 9.725838 7.072127 6.342807 6.253541 26 C 4.676100 10.803464 8.422625 7.290811 7.171086 27 C 6.050499 11.972894 9.432387 8.625927 8.498025 28 C 6.751780 12.173956 9.285602 9.112126 8.999305 29 C 6.299741 11.234603 8.083011 8.379372 8.293516 30 C 4.993466 9.983001 6.885844 6.999054 6.928931 31 C 8.174430 13.479656 10.526866 10.534738 10.414626 32 H 8.280878 5.291782 5.155054 5.575130 6.049143 33 H 5.089890 5.641519 5.462897 2.699087 3.367699 34 H 4.720766 2.551263 4.516944 2.423437 1.991563 35 H 8.016626 2.595884 4.535065 6.083234 5.789208 36 H 3.753926 6.104616 2.212700 3.368139 3.628429 37 H 2.422894 9.123791 7.670531 5.201994 5.051406 38 H 4.386386 10.842046 8.803865 7.134780 7.004882 39 H 6.737387 12.829983 10.455564 9.409913 9.267687 40 H 7.130953 11.586572 8.213860 9.007139 8.933639 41 H 4.939839 9.308738 5.945621 6.563205 6.524802 42 H 4.926604 6.211894 2.328202 3.293100 4.053741 43 H 3.972345 6.624339 3.892902 2.490454 3.436170 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184378 1.351397 0.000000 9 N 7.974691 6.879054 6.042424 0.000000 10 N 15.542669 14.285872 13.539090 7.584301 0.000000 11 C 1.357530 1.316728 2.076445 7.939213 15.439288 12 C 1.315294 2.205943 1.346101 6.812548 14.354849 13 C 3.583750 2.420804 1.437490 4.706665 12.136609 14 C 4.254366 3.336915 2.455430 3.765434 11.339773 15 C 4.234549 3.160525 2.848260 4.617265 12.003481 16 C 4.099177 3.681764 3.423637 5.548568 12.853076 17 C 4.694995 4.238059 4.371342 6.595260 13.644792 18 C 5.405114 4.427464 4.858758 6.835437 13.614441 19 C 5.447219 3.951787 4.421421 6.113963 12.848978 20 C 4.899785 3.279379 3.446548 5.019512 12.061967 21 C 5.695309 4.533508 3.754638 2.374716 9.904259 22 C 6.711618 5.799060 4.865095 1.335211 8.877473 23 C 8.503436 7.972566 6.866911 2.300135 7.750748 24 C 8.872560 7.990478 7.033969 1.341535 6.842945 25 C 10.289748 9.285387 8.391292 2.432632 5.374855 26 C 11.311866 10.463915 9.485674 3.709098 4.818906 27 C 12.622232 11.674096 10.746137 4.846316 3.499261 28 C 13.001415 11.837188 11.033657 5.046354 2.586854 29 C 12.128581 10.813929 10.113385 4.201964 3.503554 30 C 10.761093 9.499583 8.766065 2.820698 4.822047 31 C 14.402249 13.182274 12.412541 6.442562 1.158667 32 H 2.145404 2.091968 3.114597 8.853588 16.304582 33 H 2.143882 3.227829 2.128213 6.646180 14.109861 34 H 3.940639 4.081777 3.563985 5.754803 13.086369 35 H 6.217324 5.326178 5.866903 7.741920 14.255755 36 H 6.175092 4.658322 4.147275 2.549382 9.696155 37 H 9.245086 8.883394 7.722306 3.332452 7.688507 38 H 11.179798 10.537472 9.466133 4.064121 5.617175 39 H 13.435635 12.586548 11.607976 5.807374 3.476998 40 H 12.605335 11.143612 10.554003 4.837787 3.484093 41 H 10.138252 8.736292 8.111097 2.452664 5.640511 42 H 4.200333 2.485086 2.044697 4.786434 11.979453 43 H 4.005959 3.236933 2.078772 4.670398 11.946758 11 12 13 14 15 11 C 0.000000 12 C 2.083965 0.000000 13 C 3.452440 2.516146 0.000000 14 C 4.235476 3.204169 1.543214 0.000000 15 C 3.945997 3.584729 2.540342 1.564156 0.000000 16 C 4.032686 3.690614 3.547367 2.562185 1.394283 17 C 4.415537 4.629397 4.677394 3.829799 2.393159 18 C 4.784378 5.403001 5.065789 4.356947 2.793217 19 C 4.652185 5.274721 4.383085 3.827435 2.389582 20 C 4.227606 4.443688 3.127814 2.572918 1.390454 21 C 5.578437 4.615317 2.512241 1.468150 2.417869 22 C 6.774709 5.536134 3.601686 2.560501 3.595360 23 C 8.823535 7.255435 5.675727 4.728189 5.817943 24 C 8.984512 7.654885 5.721263 4.781705 5.731567 25 C 10.335420 9.078613 7.037332 6.144275 6.998282 26 C 11.465971 10.066455 8.153329 7.278919 8.208853 27 C 12.719119 11.383804 9.385550 8.532742 9.397678 28 C 12.954561 11.803792 9.644181 8.811681 9.543559 29 C 11.970629 10.979484 8.725736 7.905534 8.529580 30 C 10.633769 9.609282 7.388198 6.536280 7.203879 31 C 14.321639 13.210350 11.014622 10.203594 10.894154 32 H 1.076962 3.122904 4.434997 5.180996 4.681398 33 H 3.140709 1.076093 2.846670 3.324607 4.000258 34 H 4.231163 3.466185 3.773896 2.785541 2.171335 35 H 5.560176 6.352254 6.136945 5.434877 3.870769 36 H 5.824902 5.205269 2.914434 2.183657 2.663526 37 H 9.669598 7.991064 6.587381 5.672416 6.775584 38 H 11.460613 9.914408 8.190969 7.325295 8.349668 39 H 13.600176 12.179602 10.263707 9.420095 10.330002 40 H 12.339068 11.504208 9.175882 8.395631 8.896528 41 H 9.903799 9.042967 6.749897 5.919458 6.462426 42 H 3.734291 3.332951 1.083694 2.171632 2.845776 43 H 4.123925 2.792810 1.088664 2.146261 3.470433 16 17 18 19 20 16 C 0.000000 17 C 1.383312 0.000000 18 C 2.426483 1.395443 0.000000 19 C 2.759675 2.366137 1.371202 0.000000 20 C 2.397726 2.736211 2.386543 1.359446 0.000000 21 C 3.540948 4.678798 4.977118 4.245068 2.979398 22 C 4.473301 5.649045 6.067065 5.449675 4.267834 23 C 6.404597 7.598138 8.193975 7.742332 6.633015 24 C 6.512550 7.602397 7.967574 7.351593 6.275480 25 C 7.810775 8.811509 9.054882 8.380987 7.380241 26 C 8.933806 9.970537 10.306383 9.699395 8.691106 27 C 10.152668 11.126549 11.370584 10.722072 9.768691 28 C 10.384060 11.256656 11.329951 10.592514 9.718256 29 C 9.441005 10.249545 10.208978 9.403524 8.569601 30 C 8.120015 8.986179 9.014932 8.225743 7.324449 31 C 11.740736 12.565183 12.576412 11.821186 10.998382 32 H 4.669268 4.760214 4.955160 4.908551 4.749397 33 H 4.029988 5.121659 6.053352 5.979634 5.062442 34 H 1.079084 2.122889 3.389413 3.836933 3.391430 35 H 3.388732 2.140863 1.084342 2.166719 3.382497 36 H 3.945257 4.866525 4.855487 3.892423 2.678693 37 H 7.255415 8.452463 9.126773 8.746992 7.656214 38 H 8.980271 10.085243 10.559063 10.036671 8.987366 39 H 11.034962 12.032835 12.336570 11.728746 10.764881 40 H 9.852448 10.563037 10.381988 9.516356 8.771527 41 H 7.449231 8.247563 8.163852 7.304154 6.439750 42 H 4.059184 5.010336 5.103072 4.174785 2.929757 43 H 4.390517 5.616290 6.103919 5.444429 4.158352 21 22 23 24 25 21 C 0.000000 22 C 1.383469 0.000000 23 C 3.795352 2.426668 0.000000 24 C 3.528855 2.222547 1.391844 0.000000 25 C 4.799113 3.597810 2.543464 1.468325 0.000000 26 C 6.016150 4.722777 3.012889 2.501899 1.397068 27 C 7.208534 5.974915 4.393435 3.767785 2.414681 28 C 7.398786 6.315909 5.202820 4.256113 2.788004 29 C 6.452609 5.530415 4.951967 3.747573 2.414444 30 C 5.090901 4.149347 3.778580 2.472135 1.397582 31 C 8.775984 7.727927 6.605929 5.684283 4.216191 32 H 6.481426 7.726614 9.834069 9.943733 11.270043 33 H 4.655769 5.336089 6.751113 7.325772 8.775166 34 H 3.866987 4.577689 6.214550 6.551668 7.915983 35 H 6.000203 7.045931 9.116876 8.856753 9.879916 36 H 1.080462 2.085973 4.456876 3.866933 4.915637 37 H 4.838140 3.485318 1.076913 2.222890 2.928408 38 H 6.198155 4.836599 2.707426 2.734998 2.157354 39 H 8.142788 6.863245 5.048405 4.641819 3.395246 40 H 6.929840 6.168673 5.893682 4.613158 3.395266 41 H 4.454921 3.753362 4.045605 2.656780 2.139393 42 H 2.697106 3.900171 6.114515 5.922781 7.112855 43 H 2.834266 3.579966 5.324397 5.508074 6.827866 26 27 28 29 30 26 C 0.000000 27 C 1.381989 0.000000 28 C 2.404158 1.397477 0.000000 29 C 2.782368 2.420701 1.397619 0.000000 30 C 2.410033 2.783087 2.404535 1.381778 0.000000 31 C 3.709033 2.445899 1.428188 2.448436 3.710810 32 H 12.434751 13.667767 13.848549 12.817915 11.498725 33 H 9.651125 10.999673 11.537387 10.821842 9.449210 34 H 8.925262 10.200310 10.572145 9.741678 8.399946 35 H 11.127573 12.143960 12.048026 10.910164 9.772804 36 H 6.239766 7.305597 7.291434 6.199228 4.905464 37 H 2.879750 4.209563 5.252723 5.286030 4.298010 38 H 1.080774 2.125395 3.377512 3.863049 3.395668 39 H 2.142194 1.080097 2.149401 3.397920 3.863158 40 H 3.862564 3.397832 2.149342 1.080220 2.142015 41 H 3.383665 3.862818 3.388335 2.142469 1.079835 42 H 8.309567 9.456165 9.568305 8.553170 7.270789 43 H 7.830073 9.082198 9.446936 8.639328 7.314555 31 32 33 34 35 31 C 0.000000 32 H 15.198857 0.000000 33 H 12.956854 4.151612 0.000000 34 H 11.956302 4.951044 3.554200 0.000000 35 H 13.249612 5.565045 7.021557 4.255034 0.000000 36 H 8.605684 6.627292 5.419547 4.505986 5.824288 37 H 6.583568 10.697500 7.382589 6.957198 10.033000 38 H 4.569316 12.464567 9.393764 8.842609 11.410933 39 H 2.663251 14.570011 11.730235 11.015272 13.111464 40 H 2.666898 13.131535 11.434333 10.253515 11.023559 41 H 4.587895 10.720937 8.992349 7.842415 8.908573 42 H 10.889202 4.572894 3.830748 4.513504 6.136891 43 H 10.821837 5.149058 2.785743 4.420379 7.181533 36 37 38 39 40 36 H 0.000000 37 H 5.531058 0.000000 38 H 6.592865 2.212124 0.000000 39 H 8.304481 4.654843 2.450012 0.000000 40 H 6.519914 6.306755 4.943211 4.287528 0.000000 41 H 4.093711 4.774310 4.283361 4.942907 2.477057 42 H 2.681799 7.088042 8.474359 10.384715 8.891552 43 H 3.388155 6.150942 7.776476 9.898895 9.171163 41 42 43 41 H 0.000000 42 H 6.533397 0.000000 43 H 6.798591 1.780633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371320 0.0584488 0.0557207 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7126317172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6773728780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000167 -0.000117 0.000072 Rot= 1.000000 0.000002 -0.000000 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3179 1047. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2462 1714. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914683 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002215 0.000000769 -0.000001734 2 9 -0.000001665 0.000001107 0.000000919 3 9 0.000000654 0.000001744 0.000000892 4 8 -0.000000855 0.000005905 -0.000001764 5 1 -0.000000642 0.000000578 0.000000085 6 7 -0.000001722 0.000000215 0.000000091 7 7 0.000000046 -0.000000716 0.000001006 8 7 0.000000248 0.000003498 0.000001065 9 7 -0.000000848 -0.000000844 0.000000626 10 7 0.000007238 0.000001384 0.000001904 11 6 -0.000000802 -0.000003837 -0.000001596 12 6 -0.000000205 -0.000001160 -0.000002333 13 6 -0.000000032 -0.000000280 -0.000001389 14 6 0.000003338 -0.000009893 0.000003393 15 6 -0.000002388 0.000006724 -0.000002916 16 6 -0.000002445 -0.000002819 0.000001946 17 6 0.000001201 -0.000000542 -0.000001091 18 6 0.000000334 0.000001020 -0.000001149 19 6 0.000000290 0.000001106 0.000001574 20 6 -0.000000054 -0.000001437 -0.000001207 21 6 -0.000000838 0.000003043 0.000000229 22 6 -0.000001535 -0.000001112 -0.000002030 23 6 -0.000002861 -0.000000069 0.000004787 24 6 0.000001520 -0.000001381 -0.000001734 25 6 0.000000527 -0.000000531 0.000000236 26 6 -0.000001053 0.000000248 0.000001897 27 6 0.000001573 -0.000001404 -0.000000395 28 6 0.000005339 0.000002685 0.000003013 29 6 0.000001966 -0.000000820 -0.000000372 30 6 0.000000631 0.000001518 0.000000614 31 6 -0.000009774 -0.000002175 -0.000003204 32 1 -0.000000643 -0.000000617 0.000000245 33 1 -0.000000756 -0.000000023 -0.000001586 34 1 -0.000000366 0.000000914 -0.000000125 35 1 0.000000099 0.000000864 0.000000840 36 1 0.000001415 -0.000001565 -0.000000558 37 1 -0.000000365 0.000001061 -0.000000708 38 1 -0.000000539 0.000000911 0.000000077 39 1 0.000000541 0.000000595 0.000000156 40 1 0.000001594 0.000000002 0.000000434 41 1 0.000000805 -0.000000453 0.000000309 42 1 -0.000000520 -0.000003369 -0.000001282 43 1 -0.000000665 -0.000000844 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009893 RMS 0.000002218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010616 RMS 0.000001318 Search for a local minimum. Step number 13 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.49D-09 DEPred=-2.92D-09 R= 5.09D-01 Trust test= 5.09D-01 RLast= 7.49D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00275 0.00590 0.01027 0.01124 0.01213 Eigenvalues --- 0.01241 0.01514 0.01619 0.01674 0.01808 Eigenvalues --- 0.01842 0.01879 0.02071 0.02076 0.02104 Eigenvalues --- 0.02119 0.02125 0.02182 0.02187 0.02193 Eigenvalues --- 0.02225 0.02226 0.02245 0.02257 0.02259 Eigenvalues --- 0.02265 0.02289 0.02317 0.02357 0.02463 Eigenvalues --- 0.02532 0.02541 0.02578 0.03296 0.03991 Eigenvalues --- 0.05258 0.05570 0.06091 0.06720 0.07554 Eigenvalues --- 0.08070 0.08281 0.09293 0.12743 0.13302 Eigenvalues --- 0.15545 0.15810 0.15954 0.15999 0.16000 Eigenvalues --- 0.16003 0.16005 0.16011 0.16028 0.16071 Eigenvalues --- 0.16493 0.16985 0.20240 0.21929 0.22101 Eigenvalues --- 0.22722 0.22980 0.23247 0.23634 0.23727 Eigenvalues --- 0.24002 0.24415 0.24542 0.24919 0.24954 Eigenvalues --- 0.25022 0.25094 0.25865 0.25881 0.27123 Eigenvalues --- 0.27606 0.28594 0.31160 0.34155 0.34859 Eigenvalues --- 0.34927 0.35432 0.35479 0.35737 0.35812 Eigenvalues --- 0.35869 0.35887 0.35969 0.35989 0.36183 Eigenvalues --- 0.36351 0.36479 0.37366 0.37756 0.39170 Eigenvalues --- 0.40696 0.41139 0.41645 0.42268 0.42934 Eigenvalues --- 0.44091 0.44573 0.45102 0.46079 0.46335 Eigenvalues --- 0.46587 0.47213 0.47279 0.47924 0.49172 Eigenvalues --- 0.49555 0.51059 0.52219 0.52578 0.52916 Eigenvalues --- 0.54036 0.54229 0.54786 0.56265 0.57026 Eigenvalues --- 0.61572 0.67462 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.97215118D-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: 1.55763 -0.55763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021217 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 3.34583 -0.00000 -0.00002 -0.00000 -0.00002 3.34580 R2 3.19711 0.00000 -0.00001 0.00001 -0.00000 3.19711 R3 2.53577 0.00000 0.00001 -0.00000 0.00001 2.53577 R4 2.57530 0.00000 -0.00001 -0.00000 -0.00001 2.57529 R5 1.82259 -0.00000 0.00001 -0.00000 0.00001 1.82260 R6 2.66463 -0.00001 -0.00001 -0.00001 -0.00002 2.66461 R7 2.56536 -0.00000 -0.00000 -0.00000 -0.00000 2.56536 R8 2.48554 -0.00000 0.00001 -0.00000 0.00001 2.48555 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54376 0.00000 -0.00001 0.00000 -0.00000 2.54376 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71647 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53513 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91625 0.00000 0.00000 -0.00000 0.00000 2.91626 R19 2.04789 -0.00000 0.00000 -0.00001 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95583 0.00000 0.00001 0.00001 0.00001 2.95584 R22 2.77440 0.00000 -0.00001 0.00000 -0.00001 2.77440 R23 2.63481 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62758 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 0.00000 2.03918 R27 2.63701 0.00000 -0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 -0.00001 0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 0.00000 2.56898 R31 2.61438 0.00000 0.00000 0.00000 0.00001 2.61438 R32 2.04178 -0.00000 0.00000 -0.00000 0.00000 2.04178 R33 2.63020 -0.00000 0.00000 -0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 0.00000 2.03507 R35 2.77473 0.00000 -0.00000 0.00000 0.00000 2.77473 R36 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 -0.00000 0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 R40 2.64085 0.00000 -0.00000 0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 0.00000 2.04109 R42 2.64112 -0.00000 -0.00000 0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00001 -0.00000 0.00000 2.69889 R44 2.61118 -0.00000 0.00000 -0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 0.00000 2.04059 A1 1.55270 0.00000 0.00000 0.00000 0.00001 1.55271 A2 1.89765 -0.00000 0.00001 -0.00000 0.00001 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 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-0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D97 3.13755 -0.00000 0.00000 0.00000 0.00000 3.13755 D98 -0.00272 -0.00000 0.00000 -0.00001 -0.00001 -0.00273 D99 0.00154 0.00000 -0.00000 0.00001 0.00000 0.00155 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14138 0.00000 -0.00001 0.00002 0.00001 -3.14136 D102 -0.00061 0.00000 -0.00000 0.00001 0.00001 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00001 -0.00001 3.14137 D105 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D106 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001045 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-2.246019D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229185 5.328508 7.763752 2 9 0 -0.197669 7.355362 1.466729 3 9 0 3.059975 10.104008 4.835302 4 8 0 2.796817 5.893047 5.092811 5 1 0 1.848968 5.717116 5.063679 6 7 0 4.816715 6.251553 1.482707 7 7 0 4.790309 8.247059 2.541916 8 7 0 4.713064 7.232744 3.431561 9 7 0 1.925706 7.700874 8.772251 10 7 0 -0.170011 9.202872 15.904823 11 6 0 4.854932 7.605627 1.393801 12 6 0 4.716574 6.055181 2.779401 13 6 0 4.480655 7.502076 4.824339 14 6 0 2.996108 7.285822 5.186100 15 6 0 2.089139 8.057268 4.171760 16 6 0 1.295086 7.348582 3.271051 17 6 0 0.562257 8.047909 2.329005 18 6 0 0.533615 9.442943 2.311032 19 6 0 1.361820 10.105940 3.179768 20 6 0 2.146588 9.442803 4.069984 21 6 0 2.645160 7.810102 6.511777 22 6 0 2.260944 7.093781 7.631267 23 6 0 1.761587 5.489041 9.381741 24 6 0 1.653895 6.826264 9.752505 25 6 0 1.265305 7.314904 11.081492 26 6 0 1.073782 6.442531 12.155776 27 6 0 0.704362 6.924065 13.397367 28 6 0 0.521590 8.297110 13.582516 29 6 0 0.713877 9.178078 12.514687 30 6 0 1.082931 8.686658 11.277101 31 6 0 0.139830 8.798024 14.864339 32 1 0 4.938690 8.132662 0.458351 33 1 0 4.646425 5.110319 3.289590 34 1 0 1.287095 6.270131 3.234952 35 1 0 -0.182554 9.943335 1.668765 36 1 0 2.664619 8.883014 6.637801 37 1 0 1.578042 4.617011 9.986405 38 1 0 1.219242 5.378769 12.031987 39 1 0 0.558524 6.246571 14.225826 40 1 0 0.572224 10.238769 12.662153 41 1 0 1.234356 9.356910 10.444109 42 1 0 4.766989 8.530507 5.010715 43 1 0 5.078252 6.830155 5.438008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046294 0.000000 3 F 5.663164 5.432732 0.000000 4 O 2.788339 4.924812 4.227026 0.000000 5 H 2.754265 4.450913 4.556700 0.964478 0.000000 6 N 6.855571 5.134461 5.400688 4.152272 4.681507 7 N 6.507294 5.179872 3.420809 4.002805 4.627244 8 N 5.344497 5.290643 3.598242 2.868195 3.628221 9 N 2.595629 7.615690 4.749861 4.191104 4.206505 10 N 9.329731 14.555844 11.566293 11.690022 11.565343 11 C 7.256452 5.059321 4.616027 4.566338 5.105908 12 C 5.617732 5.250082 4.833637 3.010584 3.681763 13 C 4.293444 5.760363 2.964540 2.344432 3.188909 14 C 3.326190 4.902935 2.840653 1.410050 1.947243 15 C 4.513109 3.611004 2.360499 2.456215 2.515852 16 C 5.013741 2.341782 3.626855 2.773551 2.486359 17 C 6.301609 1.341874 4.092391 4.156358 3.816630 18 C 7.038160 2.367618 3.632002 5.046002 4.815496 19 C 6.677506 3.596134 2.371609 4.844318 4.800855 20 C 5.529754 4.077975 1.362784 3.750966 3.867396 21 C 2.810478 5.808698 2.871349 2.389888 2.666739 22 C 1.770522 6.641892 4.185372 2.858790 2.942352 23 C 1.691835 8.364762 6.607105 4.430558 4.324963 24 C 2.555263 8.506604 6.074500 4.887731 4.822172 25 C 3.985252 9.725513 7.072117 6.342832 6.253612 26 C 4.676097 10.803035 8.422631 7.290834 7.171121 27 C 6.050496 11.972460 9.432386 8.625950 8.498070 28 C 6.751777 12.173599 9.285582 9.112150 8.999382 29 C 6.299741 11.234348 8.082974 8.379398 8.293625 30 C 4.993465 9.982769 6.885809 6.999080 6.929041 31 C 8.174429 13.479286 10.526844 10.534763 10.414705 32 H 8.280917 5.291805 5.154947 5.575098 6.048991 33 H 5.090067 5.641656 5.462872 2.699133 3.367694 34 H 4.720616 2.551247 4.516950 2.423446 1.991424 35 H 8.016358 2.595891 4.535060 6.083221 5.789081 36 H 3.753916 6.104621 2.212721 3.368141 3.628506 37 H 2.422891 9.123409 7.670536 5.202013 5.051421 38 H 4.386381 10.841551 8.803889 7.134801 7.004880 39 H 6.737384 12.829489 10.455573 9.409936 9.267713 40 H 7.130954 11.586383 8.213809 9.007166 8.933768 41 H 4.939841 9.308611 5.945566 6.563233 6.524942 42 H 4.926708 6.211974 2.328212 3.293100 4.053741 43 H 3.972558 6.624367 3.892918 2.490438 3.436169 6 7 8 9 10 6 N 0.000000 7 N 2.259351 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974704 6.879051 6.042472 0.000000 10 N 15.542688 14.285854 13.539131 7.584300 0.000000 11 C 1.357528 1.316730 2.076448 7.939204 15.439268 12 C 1.315297 2.205939 1.346099 6.812598 14.354907 13 C 3.583748 2.420814 1.437492 4.706728 12.136660 14 C 4.254344 3.336891 2.455435 3.765436 11.339771 15 C 4.234534 3.160496 2.848283 4.617168 12.003371 16 C 4.099209 3.681777 3.423705 5.548422 12.852901 17 C 4.695053 4.238091 4.371422 6.595062 13.644522 18 C 5.405186 4.427515 4.858844 6.835208 13.614105 19 C 5.447257 3.951814 4.421481 6.113769 12.848699 20 C 4.899761 3.279338 3.446556 5.019404 12.061824 21 C 5.695285 4.533475 3.754637 2.374718 9.904256 22 C 6.711639 5.799072 4.865155 1.335212 8.877473 23 C 8.503527 7.972643 6.867049 2.300135 7.750756 24 C 8.872614 7.990516 7.034065 1.341537 6.842946 25 C 10.289796 9.285415 8.391379 2.432633 5.374855 26 C 11.311959 10.463996 9.485818 3.709103 4.818906 27 C 12.622315 11.674164 10.746267 4.846320 3.499261 28 C 13.001453 11.837201 11.033730 5.046354 2.586856 29 C 12.128578 10.813892 10.113407 4.201963 3.503554 30 C 10.761089 9.499546 8.766084 2.820694 4.822048 31 C 14.402286 13.182285 12.412614 6.442565 1.158667 32 H 2.145403 2.091972 3.114601 8.853555 16.304529 33 H 2.143885 3.227826 2.128212 6.646266 14.109966 34 H 3.940676 4.081796 3.564063 5.754696 13.086243 35 H 6.217440 5.326266 5.867012 7.741635 14.255307 36 H 6.175038 4.658247 4.147226 2.549377 9.696140 37 H 9.245193 8.883486 7.722460 3.332455 7.688530 38 H 11.179932 10.537602 9.466327 4.064129 5.617174 39 H 13.435747 12.586648 11.608139 5.807381 3.476997 40 H 12.605300 11.143533 10.553983 4.837784 3.484093 41 H 10.138208 8.736202 8.111061 2.452658 5.640511 42 H 4.200351 2.485127 2.044706 4.786473 11.979466 43 H 4.005944 3.236955 2.078766 4.670533 11.946894 11 12 13 14 15 11 C 0.000000 12 C 2.083966 0.000000 13 C 3.452448 2.516135 0.000000 14 C 4.235449 3.204166 1.543216 0.000000 15 C 3.945966 3.584750 2.540363 1.564163 0.000000 16 C 4.032697 3.690689 3.547409 2.562192 1.394285 17 C 4.415572 4.629489 4.677443 3.829805 2.393158 18 C 4.784435 5.403096 5.065846 4.356955 2.793217 19 C 4.652212 5.274781 4.383133 3.827445 2.389581 20 C 4.227564 4.443694 3.127834 2.572930 1.390456 21 C 5.578403 4.615315 2.512244 1.468147 2.417836 22 C 6.774713 5.536191 3.601759 2.560506 3.595276 23 C 8.823599 7.255574 5.675875 4.728199 5.817816 24 C 8.984541 7.654982 5.721373 4.781713 5.731450 25 C 10.335439 9.078705 7.037434 6.144280 6.998157 26 C 11.466037 10.066597 8.153489 7.278933 8.208705 27 C 12.719173 11.383936 9.385696 8.532753 9.397531 28 C 12.954566 11.803873 9.644270 8.811682 9.543430 29 C 11.970591 10.979520 8.725769 7.905530 8.529478 30 C 10.633731 9.609315 7.388227 6.536275 7.203781 31 C 14.321641 13.210432 11.014711 10.203597 10.894025 32 H 1.076962 3.122905 4.435007 5.180963 4.681350 33 H 3.140709 1.076094 2.846654 3.324621 4.000305 34 H 4.231176 3.466274 3.773946 2.785558 2.171346 35 H 5.560283 6.352378 6.137012 5.434880 3.870766 36 H 5.824836 5.205228 2.914381 2.183653 2.663530 37 H 9.669678 7.991221 6.587540 5.672423 6.775447 38 H 11.460722 9.914596 8.191181 7.325317 8.349505 39 H 13.600258 12.179764 10.263886 9.420112 10.329842 40 H 12.338993 11.504208 9.175872 8.395622 8.896445 41 H 9.903718 9.042953 6.749865 5.919446 6.462359 42 H 3.734328 3.332948 1.083694 2.171639 2.845818 43 H 4.123935 2.792774 1.088665 2.146256 3.470445 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395444 0.000000 19 C 2.759675 2.366134 1.371200 0.000000 20 C 2.397730 2.736210 2.386544 1.359447 0.000000 21 C 3.540904 4.678742 4.977052 4.245011 2.979370 22 C 4.473174 5.648884 6.066888 5.449530 4.267754 23 C 6.404377 7.597847 8.193667 7.742095 6.632890 24 C 6.512357 7.602134 7.967280 7.351357 6.275354 25 C 7.810570 8.811221 9.054551 8.380719 7.380099 26 C 8.933546 9.970172 10.305981 9.699085 8.690948 27 C 10.152411 11.126180 11.370168 10.721750 9.768528 28 C 10.383848 11.256344 11.329582 10.592215 9.718101 29 C 9.440851 10.249312 10.208684 9.403270 8.569466 30 C 8.119870 8.985963 9.014661 8.225506 7.324320 31 C 11.740521 12.564861 12.576029 11.820877 10.998224 32 H 4.669252 4.760220 4.955194 4.908557 4.749337 33 H 4.030092 5.121776 6.053463 5.979709 5.062472 34 H 1.079085 2.122881 3.389410 3.836933 3.391439 35 H 3.388729 2.140865 1.084342 2.166716 3.382497 36 H 3.945263 4.866524 4.855474 3.892406 2.678695 37 H 7.255172 8.452139 9.126434 8.746736 7.656079 38 H 8.979973 10.084830 10.558625 10.036347 8.987204 39 H 11.034674 12.032423 12.336115 11.728402 10.764710 40 H 9.852334 10.562855 10.381740 9.516130 8.771405 41 H 7.449149 8.247431 8.163662 7.303968 6.439644 42 H 4.059246 5.010413 5.103164 4.174869 2.929806 43 H 4.390537 5.616319 6.103963 5.444473 4.158375 21 22 23 24 25 21 C 0.000000 22 C 1.383472 0.000000 23 C 3.795355 2.426666 0.000000 24 C 3.528861 2.222549 1.391844 0.000000 25 C 4.799116 3.597812 2.543468 1.468325 0.000000 26 C 6.016162 4.722781 3.012888 2.501898 1.397069 27 C 7.208544 5.974919 4.393435 3.767785 2.414682 28 C 7.398788 6.315910 5.202822 4.256112 2.788003 29 C 6.452607 5.530416 4.951974 3.747575 2.414444 30 C 5.090896 4.149347 3.778587 2.472137 1.397581 31 C 8.775988 7.727930 6.605933 5.684284 4.216191 32 H 6.481381 7.726599 9.834104 9.943734 11.270032 33 H 4.655790 5.336178 6.751298 7.325911 8.775301 34 H 3.866967 4.577594 6.214359 6.551513 7.915821 35 H 6.000118 7.045714 9.116492 8.856384 9.879494 36 H 1.080463 2.085973 4.456874 3.866932 4.915633 37 H 4.838141 3.485314 1.076914 2.222895 2.928421 38 H 6.198172 4.836605 2.707416 2.734996 2.157355 39 H 8.142802 6.863250 5.048403 4.641819 3.395248 40 H 6.929834 6.168673 5.893692 4.613160 3.395266 41 H 4.454909 3.753361 4.045617 2.656784 2.139394 42 H 2.697096 3.900222 6.114640 5.922868 7.112933 43 H 2.834293 3.580099 5.324649 5.508278 6.828065 26 27 28 29 30 26 C 0.000000 27 C 1.381989 0.000000 28 C 2.404156 1.397476 0.000000 29 C 2.782367 2.420701 1.397618 0.000000 30 C 2.410033 2.783088 2.404535 1.381779 0.000000 31 C 3.709033 2.445900 1.428190 2.448436 3.710811 32 H 12.434783 13.667787 13.848521 12.817846 11.498659 33 H 9.651312 10.999849 11.537514 10.821923 9.449287 34 H 8.925039 10.200093 10.571978 9.741572 8.399848 35 H 11.127058 12.143424 12.047545 10.909777 9.772452 36 H 6.239774 7.305603 7.291428 6.199214 4.905446 37 H 2.879753 4.209570 5.252736 5.286051 4.298030 38 H 1.080774 2.125395 3.377510 3.863049 3.395669 39 H 2.142194 1.080097 2.149401 3.397921 3.863160 40 H 3.862564 3.397832 2.149342 1.080220 2.142017 41 H 3.383666 3.862819 3.388334 2.142469 1.079835 42 H 8.309712 9.456295 9.568367 8.553166 7.270781 43 H 7.830354 9.082463 9.447123 8.639439 7.314657 31 32 33 34 35 31 C 0.000000 32 H 15.198825 0.000000 33 H 12.956982 4.151613 0.000000 34 H 11.956133 4.951028 3.554328 0.000000 35 H 13.249108 5.565139 7.021692 4.255026 0.000000 36 H 8.605680 6.627219 5.419529 4.506008 5.824259 37 H 6.583584 10.697549 7.382794 6.956980 10.032575 38 H 4.569317 12.464641 9.393995 8.842339 11.410376 39 H 2.663253 14.570057 11.730441 11.015021 13.110876 40 H 2.666897 13.131431 11.434379 10.253450 11.023228 41 H 4.587895 10.720832 8.992380 7.842380 8.908322 42 H 10.889264 4.572941 3.830730 4.513568 6.136993 43 H 10.822026 5.149077 2.785679 4.420403 7.181585 36 37 38 39 40 36 H 0.000000 37 H 5.531056 0.000000 38 H 6.592882 2.212108 0.000000 39 H 8.304493 4.654845 2.450012 0.000000 40 H 6.519893 6.306779 4.943212 4.287529 0.000000 41 H 4.093680 4.774334 4.283363 4.942909 2.477057 42 H 2.681720 7.088181 8.474563 10.384883 8.891496 43 H 3.388120 6.151210 7.776827 9.899205 9.171216 41 42 43 41 H 0.000000 42 H 6.533315 0.000000 43 H 6.798609 1.780635 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371253 0.0584495 0.0557218 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7166956171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6814368023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000166 -0.000118 0.000088 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2775 116. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914683 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 -0.000000035 -0.000003004 -0.000004259 2 9 -0.000000504 0.000002487 0.000002312 3 9 0.000003055 0.000002769 0.000002476 4 8 -0.000004056 0.000000521 -0.000001745 5 1 0.000003054 0.000001261 0.000001848 6 7 0.000000801 -0.000001579 0.000003350 7 7 0.000001817 0.000001968 0.000000598 8 7 -0.000002018 0.000002639 0.000001831 9 7 -0.000001252 -0.000001847 0.000000501 10 7 -0.000003551 0.000000778 -0.000000082 11 6 -0.000003357 -0.000003402 0.000000237 12 6 -0.000001117 -0.000002819 -0.000006505 13 6 -0.000000465 -0.000001543 -0.000002387 14 6 0.000004525 -0.000004297 0.000000631 15 6 -0.000000725 0.000006684 -0.000002329 16 6 -0.000001728 -0.000002222 0.000001783 17 6 -0.000001582 -0.000002436 -0.000003118 18 6 -0.000000607 0.000000868 -0.000000693 19 6 0.000002443 0.000002532 0.000001425 20 6 -0.000004022 -0.000004085 -0.000002540 21 6 -0.000001261 0.000002678 0.000003245 22 6 0.000000226 0.000002654 -0.000001347 23 6 -0.000000442 0.000000763 0.000006458 24 6 0.000000226 -0.000000816 -0.000003707 25 6 0.000000235 -0.000001883 0.000000353 26 6 0.000000193 0.000000374 0.000001819 27 6 0.000000400 -0.000002404 -0.000000655 28 6 -0.000004557 0.000003252 0.000002729 29 6 0.000001143 -0.000000969 -0.000001789 30 6 0.000001351 0.000002583 0.000001425 31 6 0.000011465 -0.000001300 0.000000303 32 1 -0.000000635 -0.000000430 0.000000936 33 1 -0.000001190 0.000000248 -0.000001538 34 1 -0.000000003 0.000001590 -0.000000328 35 1 0.000000694 0.000000497 0.000000460 36 1 0.000000814 -0.000001869 -0.000001196 37 1 -0.000000367 0.000001480 -0.000000681 38 1 -0.000000351 0.000001263 0.000000257 39 1 0.000000303 0.000000863 -0.000000279 40 1 0.000001367 -0.000000337 0.000000345 41 1 0.000000971 -0.000000710 0.000000387 42 1 -0.000000702 -0.000002903 -0.000001390 43 1 -0.000000554 0.000000104 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011465 RMS 0.000002380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008706 RMS 0.000001291 Search for a local minimum. Step number 14 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -4.66D-10 DEPred=-2.25D-09 R= 2.08D-01 Trust test= 2.08D-01 RLast= 6.43D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00276 0.00586 0.00939 0.01090 0.01234 Eigenvalues --- 0.01250 0.01517 0.01614 0.01692 0.01817 Eigenvalues --- 0.01843 0.01881 0.02073 0.02079 0.02112 Eigenvalues --- 0.02118 0.02125 0.02182 0.02188 0.02194 Eigenvalues --- 0.02225 0.02226 0.02247 0.02257 0.02259 Eigenvalues --- 0.02289 0.02317 0.02340 0.02364 0.02483 Eigenvalues --- 0.02532 0.02544 0.02566 0.03544 0.05096 Eigenvalues --- 0.05472 0.05681 0.06220 0.06727 0.07557 Eigenvalues --- 0.08071 0.08294 0.09292 0.12762 0.13309 Eigenvalues --- 0.15611 0.15848 0.15931 0.15996 0.16000 Eigenvalues --- 0.16002 0.16011 0.16013 0.16026 0.16077 Eigenvalues --- 0.16491 0.17209 0.19929 0.21966 0.22049 Eigenvalues --- 0.22689 0.22961 0.23262 0.23619 0.23746 Eigenvalues --- 0.24051 0.24363 0.24602 0.24897 0.24955 Eigenvalues --- 0.25037 0.25098 0.25874 0.25883 0.27138 Eigenvalues --- 0.27816 0.28420 0.31192 0.34228 0.34867 Eigenvalues --- 0.34982 0.35433 0.35465 0.35735 0.35820 Eigenvalues --- 0.35872 0.35891 0.35964 0.35995 0.36202 Eigenvalues --- 0.36361 0.36501 0.37416 0.38484 0.39116 Eigenvalues --- 0.40021 0.41100 0.41579 0.42264 0.42938 Eigenvalues --- 0.43863 0.44649 0.45093 0.46090 0.46442 Eigenvalues --- 0.46600 0.47162 0.47280 0.47806 0.49280 Eigenvalues --- 0.49705 0.51114 0.52212 0.52573 0.52823 Eigenvalues --- 0.54209 0.54572 0.55708 0.56510 0.57429 Eigenvalues --- 0.61710 0.68457 1.28789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.45256621D-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=T Rises=F RFO-DIIS coefs: 0.39701 0.60299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34580 0.00000 0.00001 -0.00000 0.00001 3.34581 R2 3.19711 0.00000 0.00000 0.00001 0.00001 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R4 2.57529 0.00000 0.00001 0.00000 0.00001 2.57530 R5 1.82260 -0.00000 -0.00000 0.00000 -0.00000 1.82260 R6 2.66461 -0.00000 0.00001 -0.00002 -0.00001 2.66460 R7 2.56536 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48555 -0.00000 -0.00000 -0.00000 -0.00001 2.48555 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54376 0.00000 0.00000 0.00000 0.00001 2.54376 R12 2.71647 -0.00000 -0.00000 0.00000 -0.00000 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R18 2.91626 -0.00000 -0.00000 0.00000 0.00000 2.91626 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 -0.00000 0.00000 0.00000 2.05728 R21 2.95584 0.00000 -0.00001 0.00003 0.00002 2.95586 R22 2.77440 0.00000 0.00000 -0.00000 0.00000 2.77440 R23 2.63482 0.00000 -0.00000 0.00000 -0.00000 2.63482 R24 2.62758 -0.00000 -0.00000 -0.00000 -0.00001 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R26 2.03918 -0.00000 -0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 -0.00000 0.00000 -0.00000 2.56898 R31 2.61438 0.00000 -0.00000 0.00001 0.00000 2.61438 R32 2.04178 -0.00000 -0.00000 -0.00000 -0.00000 2.04178 R33 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R35 2.77473 0.00000 -0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 0.00000 2.64112 R43 2.69889 -0.00000 -0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 -0.00000 0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 -0.00000 0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 -0.00001 -0.00000 -0.00001 1.89765 A3 1.78813 -0.00000 0.00000 -0.00000 0.00000 1.78813 A4 1.78359 -0.00000 -0.00000 0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10186 -0.00000 -0.00001 0.00000 -0.00001 2.10185 A7 2.25717 0.00000 0.00001 -0.00000 0.00001 2.25718 A8 1.95935 0.00000 0.00000 0.00000 0.00000 1.95935 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14981 -0.00000 0.00000 0.00000 0.00000 2.14981 A11 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00001 -0.00000 2.21863 A14 2.13915 0.00000 -0.00000 0.00000 0.00000 2.13915 A15 1.93521 0.00000 -0.00000 0.00001 0.00000 1.93522 A16 1.87729 -0.00000 -0.00001 -0.00001 -0.00001 1.87728 A17 1.91959 0.00000 0.00001 0.00001 0.00001 1.91961 A18 1.92500 -0.00000 -0.00001 -0.00000 -0.00001 1.92499 A19 1.88539 -0.00000 0.00001 -0.00000 0.00000 1.88539 A20 1.92169 -0.00000 -0.00000 0.00000 0.00000 1.92169 A21 1.83265 -0.00000 -0.00001 0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 -0.00001 -0.00001 1.94152 A23 1.95917 -0.00000 -0.00001 0.00001 0.00001 1.95917 A24 1.91417 -0.00000 -0.00001 -0.00001 -0.00002 1.91416 A25 1.97315 0.00000 -0.00000 0.00001 0.00000 1.97315 A26 1.84505 -0.00000 0.00002 -0.00001 0.00002 1.84507 A27 2.09262 -0.00000 0.00000 -0.00002 -0.00002 2.09260 A28 2.11176 0.00000 -0.00000 0.00001 0.00001 2.11177 A29 2.07456 0.00000 0.00000 0.00001 0.00001 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 -0.00001 -0.00000 -0.00001 2.13388 A32 2.06979 0.00000 0.00001 0.00001 0.00001 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 -0.00000 0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 0.00000 2.05197 A37 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 -0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 -0.00000 0.00001 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0.00001 -0.00313 D4 3.12894 0.00000 -0.00000 0.00000 -0.00000 3.12894 D5 -2.86805 -0.00000 -0.00008 -0.00009 -0.00017 -2.86823 D6 -0.79873 -0.00000 -0.00010 -0.00010 -0.00020 -0.79893 D7 1.26475 -0.00000 -0.00007 -0.00011 -0.00018 1.26457 D8 0.00417 0.00000 0.00001 0.00001 0.00002 0.00419 D9 3.13882 0.00000 0.00000 -0.00000 -0.00000 3.13882 D10 -0.01343 -0.00000 -0.00001 -0.00000 -0.00001 -0.01344 D11 3.12944 -0.00000 -0.00001 -0.00000 -0.00001 3.12943 D12 -0.01463 0.00000 0.00001 0.00001 0.00002 -0.01461 D13 -3.02473 0.00000 -0.00002 0.00003 0.00000 -3.02472 D14 0.00649 -0.00000 -0.00001 -0.00001 -0.00003 0.00646 D15 -3.12830 0.00000 -0.00000 -0.00000 -0.00000 -3.12830 D16 0.01861 0.00000 0.00000 -0.00001 -0.00000 0.01861 D17 -3.12419 -0.00000 -0.00000 -0.00001 -0.00001 -3.12420 D18 3.01352 0.00000 0.00003 -0.00002 0.00001 3.01353 D19 -0.12928 -0.00000 0.00003 -0.00002 0.00001 -0.12927 D20 1.73788 -0.00000 0.00004 -0.00001 0.00004 1.73792 D21 -0.36820 0.00000 0.00005 0.00000 0.00005 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-0.07273 D40 -3.11439 0.00000 -0.00000 0.00002 0.00002 -3.11437 D41 1.94690 -0.00000 -0.00003 0.00003 0.00000 1.94690 D42 -1.09473 -0.00000 -0.00001 0.00002 0.00000 -1.09473 D43 -2.20382 0.00000 -0.00002 0.00003 0.00001 -2.20381 D44 1.03773 0.00000 -0.00001 0.00002 0.00001 1.03773 D45 0.08898 0.00000 0.00008 0.00000 0.00008 0.08906 D46 -3.02802 0.00000 0.00006 0.00002 0.00008 -3.02794 D47 -1.98030 -0.00000 0.00010 -0.00002 0.00008 -1.98022 D48 1.18588 0.00000 0.00008 -0.00000 0.00008 1.18596 D49 2.20869 -0.00000 0.00009 -0.00001 0.00009 2.20878 D50 -0.90831 0.00000 0.00007 0.00001 0.00008 -0.90823 D51 -3.07396 0.00000 0.00002 0.00001 0.00002 -3.07393 D52 -0.01255 -0.00000 0.00002 0.00000 0.00002 -0.01252 D53 -0.03020 0.00000 0.00000 0.00002 0.00003 -0.03017 D54 3.03121 0.00000 0.00001 0.00001 0.00002 3.03124 D55 0.05209 -0.00000 -0.00002 -0.00002 -0.00005 0.05204 D56 3.13380 -0.00000 -0.00004 -0.00001 -0.00005 3.13375 D57 -2.99056 -0.00000 -0.00001 -0.00004 -0.00005 -2.99061 D58 0.09115 -0.00000 -0.00003 -0.00003 -0.00005 0.09110 D59 3.14081 0.00000 0.00001 0.00001 0.00002 3.14083 D60 -0.07022 0.00000 0.00002 -0.00000 0.00002 -0.07020 D61 0.07643 0.00000 0.00000 0.00002 0.00002 0.07645 D62 -3.13460 0.00000 0.00001 0.00001 0.00002 -3.13458 D63 -3.10329 -0.00000 -0.00000 -0.00003 -0.00003 -3.10332 D64 0.11113 -0.00000 -0.00003 -0.00001 -0.00004 0.11109 D65 0.10860 -0.00000 -0.00002 -0.00002 -0.00003 0.10857 D66 -2.96017 -0.00000 -0.00004 -0.00000 -0.00004 -2.96021 D67 -0.04681 0.00000 -0.00001 0.00001 0.00001 -0.04680 D68 3.01834 -0.00000 0.00002 -0.00000 0.00001 3.01836 D69 3.02754 0.00000 0.00001 0.00002 0.00003 3.02758 D70 -0.05226 0.00000 0.00003 0.00001 0.00004 -0.05222 D71 0.09387 0.00000 -0.00003 0.00005 0.00002 0.09389 D72 -3.10368 0.00000 -0.00003 0.00004 0.00001 -3.10367 D73 -3.07191 0.00000 -0.00001 0.00003 0.00002 -3.07188 D74 0.01373 0.00000 -0.00001 0.00002 0.00001 0.01374 D75 0.00872 -0.00000 -0.00002 0.00000 -0.00001 0.00871 D76 3.13808 -0.00000 -0.00001 0.00000 -0.00001 3.13807 D77 -3.12248 -0.00000 0.00001 -0.00000 0.00001 -3.12247 D78 0.00688 0.00000 0.00001 -0.00001 0.00001 0.00689 D79 -3.05473 -0.00000 0.00008 -0.00003 0.00004 -3.05469 D80 0.08642 -0.00000 0.00007 -0.00003 0.00004 0.08646 D81 0.09969 -0.00000 0.00007 -0.00003 0.00004 0.09973 D82 -3.04234 -0.00000 0.00007 -0.00003 0.00004 -3.04230 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13837 D84 0.01116 -0.00000 0.00001 -0.00000 0.00001 0.01116 D85 0.00365 0.00000 0.00000 0.00000 0.00000 0.00366 D86 -3.13000 -0.00000 0.00001 -0.00000 0.00001 -3.12999 D87 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D88 -0.00194 -0.00000 -0.00000 0.00000 -0.00000 -0.00194 D89 -0.00342 -0.00000 -0.00000 -0.00000 -0.00000 -0.00342 D90 3.13922 -0.00000 -0.00000 0.00000 -0.00000 3.13922 D91 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 -0.00000 0.00000 -3.14016 D93 3.13248 -0.00000 -0.00001 0.00000 -0.00001 3.13247 D94 -0.00637 0.00000 -0.00000 0.00000 -0.00000 -0.00637 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14159 0.00000 0.00001 -0.00000 0.00001 -3.14158 D97 3.13755 0.00000 -0.00000 0.00000 -0.00000 3.13755 D98 -0.00273 0.00000 0.00000 -0.00000 0.00000 -0.00272 D99 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14136 -0.00000 -0.00001 0.00000 -0.00001 -3.14137 D102 -0.00060 -0.00000 -0.00001 0.00000 -0.00000 -0.00061 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 0.00000 -3.13992 D106 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000494 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-1.396626D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229261 5.328505 7.763784 2 9 0 -0.197642 7.355439 1.466647 3 9 0 3.059975 10.104038 4.835307 4 8 0 2.796703 5.893070 5.092786 5 1 0 1.848846 5.717166 5.063802 6 7 0 4.816672 6.251517 1.482720 7 7 0 4.790349 8.247016 2.541947 8 7 0 4.713018 7.232697 3.431580 9 7 0 1.925666 7.700867 8.772261 10 7 0 -0.170125 9.202848 15.904817 11 6 0 4.854952 7.605590 1.393828 12 6 0 4.716483 6.055137 2.779406 13 6 0 4.480595 7.502039 4.824352 14 6 0 2.996038 7.285833 5.186097 15 6 0 2.089119 8.057315 4.171725 16 6 0 1.295065 7.348637 3.271013 17 6 0 0.562303 8.047969 2.328917 18 6 0 0.533746 9.443004 2.310887 19 6 0 1.361939 10.105987 3.179647 20 6 0 2.146620 9.442844 4.069934 21 6 0 2.645090 7.810114 6.511776 22 6 0 2.260920 7.093784 7.631277 23 6 0 1.761700 5.489033 9.381790 24 6 0 1.653929 6.826254 9.752532 25 6 0 1.265333 7.314887 11.081523 26 6 0 1.073934 6.442527 12.155839 27 6 0 0.704503 6.924057 13.397428 28 6 0 0.521597 8.297090 13.582546 29 6 0 0.713762 9.178046 12.514684 30 6 0 1.082827 8.686629 11.277101 31 6 0 0.139834 8.798001 14.864368 32 1 0 4.938762 8.132630 0.458386 33 1 0 4.646270 5.110273 3.289579 34 1 0 1.287033 6.270186 3.234957 35 1 0 -0.182348 9.943414 1.668552 36 1 0 2.664515 8.883026 6.637786 37 1 0 1.578216 4.617003 9.986470 38 1 0 1.219503 5.378777 12.032077 39 1 0 0.558762 6.246574 14.225911 40 1 0 0.572007 10.238725 12.662124 41 1 0 1.234160 9.356871 10.444084 42 1 0 4.766944 8.530465 5.010714 43 1 0 5.078169 6.830117 5.438045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046435 0.000000 3 F 5.663194 5.432747 0.000000 4 O 2.788360 4.924785 4.227039 0.000000 5 H 2.754211 4.451019 4.556719 0.964477 0.000000 6 N 6.855539 5.134418 5.400717 4.152269 4.681632 7 N 6.507262 5.179888 3.420852 4.002808 4.627347 8 N 5.344435 5.290616 3.598278 2.868182 3.628287 9 N 2.595631 7.615757 4.749894 4.191107 4.206382 10 N 9.329737 14.555907 11.566318 11.690026 11.565199 11 C 7.256425 5.059307 4.616056 4.566334 5.106029 12 C 5.617676 5.250024 4.833668 3.010573 3.681852 13 C 4.293369 5.760345 2.964571 2.344426 3.188921 14 C 3.326191 4.902932 2.840672 1.410046 1.947235 15 C 4.513195 3.611004 2.360504 2.456214 2.515915 16 C 5.013845 2.341785 3.626866 2.773527 2.486456 17 C 6.301747 1.341873 4.092405 4.156334 3.816731 18 C 7.038320 2.367614 3.632010 5.045985 4.815589 19 C 6.677641 3.596134 2.371611 4.844308 4.800924 20 C 5.529840 4.077981 1.362788 3.750964 3.867444 21 C 2.810484 5.808716 2.871369 2.389890 2.666658 22 C 1.770528 6.641961 4.185398 2.858796 2.942246 23 C 1.691841 8.364925 6.607139 4.430579 4.324888 24 C 2.555265 8.506718 6.074532 4.887739 4.822060 25 C 3.985256 9.725624 7.072150 6.342840 6.253492 26 C 4.676107 10.803200 8.422660 7.290854 7.171027 27 C 6.050506 11.972614 9.432414 8.625967 8.497967 28 C 6.751785 12.173701 9.285612 9.112159 8.999256 29 C 6.299742 11.234396 8.083007 8.379396 8.293476 30 C 4.993466 9.982819 6.885845 6.999077 6.928894 31 C 8.174436 13.479384 10.526870 10.534770 10.414574 32 H 8.280903 5.291811 5.154971 5.575098 6.049124 33 H 5.089997 5.641573 5.462902 2.699116 3.367754 34 H 4.720680 2.551266 4.516953 2.423396 1.991516 35 H 8.016551 2.595885 4.535063 6.083208 5.789184 36 H 3.753923 6.104600 2.212733 3.368136 3.628418 37 H 2.422897 9.123600 7.670569 5.202038 5.051363 38 H 4.386395 10.841761 8.803915 7.134831 7.004815 39 H 6.737396 12.829675 10.455598 9.409959 9.267623 40 H 7.130953 11.586389 8.213841 9.007157 8.933606 41 H 4.939835 9.308607 5.945606 6.563219 6.524778 42 H 4.926640 6.211942 2.328228 3.293090 4.053736 43 H 3.972427 6.624360 3.892937 2.490451 3.436167 6 7 8 9 10 6 N 0.000000 7 N 2.259352 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974707 6.879063 6.042466 0.000000 10 N 15.542695 14.285875 13.539136 7.584302 0.000000 11 C 1.357527 1.316730 2.076446 7.939211 15.439282 12 C 1.315294 2.205941 1.346101 6.812591 14.354909 13 C 3.583749 2.420808 1.437490 4.706717 12.136666 14 C 4.254353 3.336908 2.455438 3.765438 11.339775 15 C 4.234525 3.160508 2.848273 4.617218 12.003410 16 C 4.099193 3.681798 3.423686 5.548465 12.852933 17 C 4.694992 4.238087 4.371381 6.595144 13.644605 18 C 5.405081 4.427465 4.858778 6.835337 13.614259 19 C 5.447172 3.951763 4.421425 6.113896 12.848846 20 C 4.899737 3.279338 3.446541 5.019480 12.061897 21 C 5.695296 4.533494 3.754643 2.374721 9.904260 22 C 6.711635 5.799072 4.865135 1.335212 8.877477 23 C 8.503502 7.972618 6.866996 2.300135 7.750758 24 C 8.872602 7.990509 7.034036 1.341537 6.842951 25 C 10.289790 9.285417 8.391359 2.432634 5.374858 26 C 11.311943 10.463979 9.485779 3.709106 4.818909 27 C 12.622303 11.674153 10.746236 4.846322 3.499265 28 C 13.001455 11.837212 11.033723 5.046358 2.586855 29 C 12.128589 10.813920 10.113417 4.201963 3.503551 30 C 10.761100 9.499573 8.766094 2.820695 4.822046 31 C 14.402288 13.182296 12.412607 6.442566 1.158667 32 H 2.145403 2.091969 3.114598 8.853569 16.304549 33 H 2.143879 3.227828 2.128216 6.646252 14.109963 34 H 3.940690 4.081831 3.564051 5.754688 13.086220 35 H 6.217301 5.326190 5.866930 7.741798 14.255519 36 H 6.175057 4.658281 4.147253 2.549389 9.696150 37 H 9.245161 8.883452 7.722397 3.332453 7.688530 38 H 11.179903 10.537566 9.466267 4.064131 5.617179 39 H 13.435727 12.586625 11.608095 5.807383 3.477004 40 H 12.605320 11.143577 10.554010 4.837783 3.484086 41 H 10.138228 8.736248 8.111090 2.452656 5.640509 42 H 4.200336 2.485096 2.044694 4.786474 11.979492 43 H 4.005965 3.236947 2.078775 4.670491 11.946872 11 12 13 14 15 11 C 0.000000 12 C 2.083964 0.000000 13 C 3.452443 2.516142 0.000000 14 C 4.235459 3.204170 1.543216 0.000000 15 C 3.945960 3.584733 2.540357 1.564172 0.000000 16 C 4.032696 3.690653 3.547393 2.562186 1.394284 17 C 4.415532 4.629421 4.677420 3.829803 2.393156 18 C 4.784339 5.403003 5.065814 4.356959 2.793212 19 C 4.652126 5.274708 4.383106 3.827452 2.389575 20 C 4.227542 4.443672 3.127829 2.572941 1.390453 21 C 5.578415 4.615322 2.512248 1.468149 2.417860 22 C 6.774712 5.536174 3.601730 2.560505 3.595331 23 C 8.823580 7.255528 5.675810 4.728205 5.817907 24 C 8.984534 7.654955 5.721336 4.781715 5.731519 25 C 10.335439 9.078686 7.037409 6.144284 6.998223 26 C 11.466024 10.066565 8.153442 7.278939 8.208789 27 C 12.719164 11.383909 9.385658 8.532759 9.397607 28 C 12.954574 11.803866 9.644259 8.811689 9.543488 29 C 11.970610 10.979525 8.725780 7.905532 8.529513 30 C 10.633751 9.609319 7.388237 6.536278 7.203820 31 C 14.321649 13.210424 11.014701 10.203601 10.894078 32 H 1.076962 3.122903 4.434999 5.180974 4.681349 33 H 3.140705 1.076093 2.846668 3.324622 4.000283 34 H 4.231206 3.466252 3.773920 2.785530 2.171337 35 H 5.560151 6.352263 6.136972 5.434887 3.870763 36 H 5.824857 5.205250 2.914416 2.183652 2.663519 37 H 9.669651 7.991165 6.587465 5.672430 6.775546 38 H 11.460695 9.914547 8.191109 7.325325 8.349606 39 H 13.600241 12.179728 10.263834 9.420118 10.329929 40 H 12.339024 11.504226 9.175903 8.395623 8.896463 41 H 9.903750 9.042970 6.749899 5.919446 6.462375 42 H 3.734301 3.332946 1.083692 2.171631 2.845791 43 H 4.123939 2.792806 1.088665 2.146258 3.470447 16 17 18 19 20 16 C 0.000000 17 C 1.383312 0.000000 18 C 2.426483 1.395443 0.000000 19 C 2.759674 2.366136 1.371202 0.000000 20 C 2.397733 2.736216 2.386547 1.359447 0.000000 21 C 3.540914 4.678770 4.977104 4.245067 2.979407 22 C 4.473224 5.648964 6.067002 5.449637 4.267822 23 C 6.404488 7.598008 8.193865 7.742264 6.632993 24 C 6.512431 7.602257 7.967451 7.351512 6.275445 25 C 7.810639 8.811343 9.054731 8.380884 7.380192 26 C 8.933649 9.970337 10.306199 9.699274 8.691054 27 C 10.152503 11.126335 11.370384 10.721938 9.768630 28 C 10.383907 11.256460 11.329764 10.592384 9.718191 29 C 9.440874 10.249384 10.208823 9.403410 8.569539 30 C 8.119896 8.986035 9.014798 8.225645 7.324395 31 C 11.740575 12.564973 12.576211 11.821044 10.998309 32 H 4.669265 4.760194 4.955098 4.908468 4.749315 33 H 4.030037 5.121692 6.053367 5.979639 5.062448 34 H 1.079084 2.122889 3.389413 3.836932 3.391435 35 H 3.388731 2.140864 1.084342 2.166717 3.382499 36 H 3.945238 4.866515 4.855492 3.892436 2.678707 37 H 7.255299 8.452321 9.126652 8.746918 7.656188 38 H 8.980106 10.085029 10.558870 10.036549 8.987319 39 H 11.034785 12.032602 12.336353 11.728603 10.764818 40 H 9.852329 10.562892 10.381847 9.516249 8.771463 41 H 7.449139 8.247458 8.163755 7.304078 6.439702 42 H 4.059215 5.010374 5.103113 4.174822 2.929779 43 H 4.390531 5.616305 6.103939 5.444451 4.158371 21 22 23 24 25 21 C 0.000000 22 C 1.383473 0.000000 23 C 3.795362 2.426673 0.000000 24 C 3.528864 2.222551 1.391842 0.000000 25 C 4.799121 3.597815 2.543465 1.468327 0.000000 26 C 6.016168 4.722789 3.012893 2.501904 1.397069 27 C 7.208549 5.974926 4.393440 3.767790 2.414683 28 C 7.398794 6.315916 5.202826 4.256118 2.788007 29 C 6.452609 5.530416 4.951971 3.747575 2.414444 30 C 5.090900 4.149348 3.778583 2.472137 1.397581 31 C 8.775991 7.727934 6.605935 5.684288 4.216194 32 H 6.481395 7.726603 9.834097 9.943737 11.270041 33 H 4.655794 5.336155 6.751239 7.325876 8.775275 34 H 3.866941 4.577597 6.214423 6.551534 7.915836 35 H 6.000183 7.045853 9.116736 8.856599 9.879725 36 H 1.080461 2.085977 4.456885 3.866942 4.915645 37 H 4.838148 3.485321 1.076912 2.222891 2.928415 38 H 6.198179 4.836614 2.707426 2.735002 2.157354 39 H 8.142807 6.863258 5.048410 4.641825 3.395249 40 H 6.929835 6.168671 5.893687 4.613160 3.395266 41 H 4.454911 3.753356 4.045608 2.656779 2.139392 42 H 2.697102 3.900200 6.114582 5.922841 7.112920 43 H 2.834284 3.580039 5.324528 5.508197 6.827999 26 27 28 29 30 26 C 0.000000 27 C 1.381989 0.000000 28 C 2.404157 1.397477 0.000000 29 C 2.782365 2.420699 1.397619 0.000000 30 C 2.410032 2.783087 2.404537 1.381779 0.000000 31 C 3.709033 2.445900 1.428188 2.448436 3.710812 32 H 12.434780 13.667787 13.848536 12.817872 11.498684 33 H 9.651272 10.999816 11.537499 10.821920 9.449283 34 H 8.925091 10.200132 10.571983 9.741540 8.399819 35 H 11.127338 12.143705 12.047787 10.909967 9.772635 36 H 6.239784 7.305612 7.291441 6.199226 4.905461 37 H 2.879757 4.209573 5.252737 5.286043 4.298021 38 H 1.080773 2.125394 3.377511 3.863046 3.395666 39 H 2.142195 1.080097 2.149400 3.397919 3.863159 40 H 3.862561 3.397830 2.149340 1.080220 2.142016 41 H 3.383664 3.862818 3.388336 2.142470 1.079835 42 H 8.309671 9.456265 9.568372 8.553199 7.270812 43 H 7.830255 9.082376 9.447077 8.639424 7.314640 31 32 33 34 35 31 C 0.000000 32 H 15.198840 0.000000 33 H 12.956969 4.151609 0.000000 34 H 11.956132 4.951078 3.554273 0.000000 35 H 13.249352 5.564998 7.021577 4.255034 0.000000 36 H 8.605689 6.627237 5.419549 4.505955 5.824289 37 H 6.583583 10.697537 7.382724 6.957063 10.032847 38 H 4.569316 12.464626 9.393939 8.842425 11.410686 39 H 2.663252 14.570050 11.730399 11.015081 13.111184 40 H 2.666896 13.131466 11.434389 10.253391 11.023379 41 H 4.587896 10.720868 8.992388 7.842316 8.908451 42 H 10.889271 4.572908 3.830742 4.513530 6.136935 43 H 10.821982 5.149075 2.785732 4.420387 7.181555 36 37 38 39 40 36 H 0.000000 37 H 5.531065 0.000000 38 H 6.592890 2.212121 0.000000 39 H 8.304500 4.654852 2.450012 0.000000 40 H 6.519905 6.306769 4.943208 4.287526 0.000000 41 H 4.093696 4.774320 4.283360 4.942907 2.477058 42 H 2.681767 7.088111 8.474492 10.384836 8.891554 43 H 3.388147 6.151074 7.776693 9.899099 9.171228 41 42 43 41 H 0.000000 42 H 6.533378 0.000000 43 H 6.798626 1.780634 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371270 0.0584492 0.0557212 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7129346985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6776758765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000040 0.000045 -0.000038 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1197 769. 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 3171 1131. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914683 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000001728 -0.000001987 2 9 -0.000000128 0.000001908 0.000001571 3 9 0.000001628 0.000000358 0.000000768 4 8 -0.000003428 -0.000001196 0.000000414 5 1 0.000001902 0.000000551 0.000000418 6 7 -0.000001582 -0.000001175 0.000001174 7 7 -0.000001427 0.000000300 -0.000000255 8 7 -0.000000448 0.000000434 0.000001149 9 7 -0.000000475 -0.000000505 -0.000000555 10 7 0.000001020 0.000000665 0.000000764 11 6 0.000000540 -0.000001445 -0.000000217 12 6 -0.000000869 -0.000001529 -0.000003240 13 6 -0.000000861 -0.000000769 -0.000001310 14 6 0.000003592 -0.000001409 -0.000000423 15 6 -0.000001146 0.000002945 0.000000170 16 6 -0.000001154 -0.000000368 0.000000893 17 6 -0.000001247 -0.000001846 -0.000001969 18 6 0.000000052 0.000001788 0.000000298 19 6 0.000001169 0.000000939 0.000000477 20 6 -0.000001505 -0.000000960 -0.000000993 21 6 -0.000000860 0.000001156 0.000000895 22 6 -0.000000829 0.000001339 0.000000160 23 6 -0.000000523 0.000000799 0.000002796 24 6 0.000000374 -0.000000974 -0.000001567 25 6 0.000000497 -0.000000917 0.000000240 26 6 -0.000000112 0.000000088 0.000000752 27 6 0.000000758 -0.000001318 -0.000000262 28 6 -0.000000012 0.000001830 0.000001913 29 6 0.000001360 -0.000000109 -0.000000876 30 6 0.000000983 0.000001568 0.000000947 31 6 0.000002414 -0.000000785 -0.000000981 32 1 -0.000000664 -0.000000524 0.000000336 33 1 -0.000001114 0.000000005 -0.000000799 34 1 -0.000000538 0.000001007 -0.000000591 35 1 0.000000254 0.000000661 0.000000573 36 1 0.000000907 -0.000000658 -0.000000523 37 1 -0.000000351 0.000000677 -0.000000480 38 1 -0.000000406 0.000000666 0.000000202 39 1 0.000000442 0.000000462 -0.000000184 40 1 0.000001502 -0.000000065 0.000000274 41 1 0.000000880 -0.000000259 0.000000387 42 1 0.000000001 -0.000001374 -0.000000403 43 1 -0.000000630 -0.000000234 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003592 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002714 RMS 0.000000546 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.49D-09 DEPred=-1.40D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.59D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00428 0.00583 0.00724 0.01077 0.01232 Eigenvalues --- 0.01258 0.01520 0.01612 0.01691 0.01824 Eigenvalues --- 0.01844 0.01883 0.02077 0.02082 0.02118 Eigenvalues --- 0.02124 0.02126 0.02181 0.02183 0.02191 Eigenvalues --- 0.02225 0.02226 0.02245 0.02255 0.02259 Eigenvalues --- 0.02290 0.02299 0.02354 0.02386 0.02436 Eigenvalues --- 0.02533 0.02550 0.02569 0.03703 0.05271 Eigenvalues --- 0.05591 0.05933 0.06387 0.06591 0.07548 Eigenvalues --- 0.08059 0.08266 0.09281 0.12749 0.13313 Eigenvalues --- 0.15646 0.15834 0.15929 0.15987 0.16000 Eigenvalues --- 0.16001 0.16007 0.16012 0.16033 0.16065 Eigenvalues --- 0.16425 0.17231 0.20168 0.22029 0.22397 Eigenvalues --- 0.22725 0.22901 0.23105 0.23611 0.23716 Eigenvalues --- 0.23938 0.24437 0.24620 0.24837 0.24959 Eigenvalues --- 0.25031 0.25117 0.25847 0.25916 0.26373 Eigenvalues --- 0.27780 0.28825 0.31481 0.34284 0.34651 Eigenvalues --- 0.34922 0.35424 0.35478 0.35768 0.35823 Eigenvalues --- 0.35874 0.35900 0.35969 0.35985 0.36180 Eigenvalues --- 0.36355 0.36503 0.37339 0.37928 0.38891 Eigenvalues --- 0.40919 0.41310 0.41458 0.42268 0.42939 Eigenvalues --- 0.43827 0.44796 0.45123 0.46101 0.46454 Eigenvalues --- 0.46659 0.47206 0.47280 0.47515 0.49352 Eigenvalues --- 0.49491 0.51129 0.52199 0.52567 0.52841 Eigenvalues --- 0.54214 0.54651 0.55883 0.56805 0.57405 Eigenvalues --- 0.60973 0.67912 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.45090016D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89818 0.10182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34581 0.00000 -0.00000 0.00000 0.00000 3.34581 R2 3.19712 0.00000 -0.00000 0.00001 0.00001 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82260 -0.00000 0.00000 -0.00000 -0.00000 1.82260 R6 2.66460 0.00000 0.00000 -0.00001 -0.00001 2.66459 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48555 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54376 0.00000 -0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 -0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91626 -0.00000 -0.00000 -0.00001 -0.00001 2.91625 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 0.00000 0.00000 2.05728 R21 2.95586 0.00000 -0.00000 0.00002 0.00002 2.95587 R22 2.77440 0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 -0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61438 0.00000 -0.00000 0.00000 0.00000 2.61439 R32 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 -0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 -0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 -0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 -0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 -0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89765 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 -0.00000 -0.00000 -0.00000 1.78813 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0.00000 -0.00000 -0.00000 3.13807 D77 -3.12247 -0.00000 -0.00000 -0.00001 -0.00001 -3.12248 D78 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D79 -3.05469 -0.00000 -0.00000 -0.00007 -0.00008 -3.05477 D80 0.08646 -0.00000 -0.00000 -0.00007 -0.00008 0.08639 D81 0.09973 -0.00000 -0.00000 -0.00008 -0.00009 0.09965 D82 -3.04230 -0.00000 -0.00000 -0.00008 -0.00009 -3.04239 D83 -3.13837 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.01116 -0.00000 -0.00000 -0.00001 -0.00001 0.01115 D85 0.00366 -0.00000 -0.00000 -0.00000 -0.00000 0.00366 D86 -3.12999 -0.00000 -0.00000 -0.00001 -0.00001 -3.13000 D87 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D89 -0.00342 0.00000 0.00000 0.00000 0.00000 -0.00342 D90 3.13922 0.00000 0.00000 0.00000 0.00000 3.13922 D91 -0.00131 -0.00000 0.00000 -0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D93 3.13247 0.00000 0.00000 0.00001 0.00001 3.13248 D94 -0.00637 0.00000 0.00000 0.00001 0.00001 -0.00637 D95 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D97 3.13755 0.00000 0.00000 0.00000 0.00000 3.13755 D98 -0.00272 0.00000 -0.00000 0.00000 0.00000 -0.00272 D99 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-3.143841D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229314 5.328503 7.763784 2 9 0 -0.197748 7.355393 1.466805 3 9 0 3.060050 10.104023 4.835268 4 8 0 2.796795 5.893058 5.092810 5 1 0 1.848940 5.717139 5.063878 6 7 0 4.816627 6.251557 1.482663 7 7 0 4.790301 8.247050 2.541905 8 7 0 4.713033 7.232723 3.431534 9 7 0 1.925703 7.700865 8.772257 10 7 0 -0.170211 9.202873 15.904770 11 6 0 4.854881 7.605631 1.393780 12 6 0 4.716492 6.055167 2.779351 13 6 0 4.480654 7.502049 4.824315 14 6 0 2.996115 7.285821 5.186107 15 6 0 2.089147 8.057298 4.171764 16 6 0 1.295046 7.348608 3.271100 17 6 0 0.562247 8.047930 2.329025 18 6 0 0.533701 9.442965 2.310974 19 6 0 1.361938 10.105959 3.179684 20 6 0 2.146652 9.442824 4.069950 21 6 0 2.645181 7.810110 6.511786 22 6 0 2.260980 7.093783 7.631280 23 6 0 1.761725 5.489032 9.381786 24 6 0 1.653943 6.826252 9.752522 25 6 0 1.265322 7.314887 11.081506 26 6 0 1.073808 6.442523 12.155799 27 6 0 0.704358 6.924057 13.397380 28 6 0 0.521547 8.297101 13.582516 29 6 0 0.713825 9.178060 12.514678 30 6 0 1.082909 8.686639 11.277102 31 6 0 0.139767 8.798017 14.864330 32 1 0 4.938644 8.132681 0.458340 33 1 0 4.646318 5.110296 3.289518 34 1 0 1.287014 6.270158 3.235051 35 1 0 -0.182423 9.943370 1.668667 36 1 0 2.664623 8.883022 6.637792 37 1 0 1.578237 4.617003 9.986464 38 1 0 1.219296 5.378764 12.032023 39 1 0 0.558527 6.246570 14.225844 40 1 0 0.572143 10.238748 12.662131 41 1 0 1.234328 9.356885 10.444104 42 1 0 4.766994 8.530478 5.010674 43 1 0 5.078257 6.830134 5.437986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046336 0.000000 3 F 5.663207 5.432748 0.000000 4 O 2.788344 4.924796 4.227038 0.000000 5 H 2.754127 4.451038 4.556731 0.964476 0.000000 6 N 6.855560 5.134458 5.400650 4.152277 4.681653 7 N 6.507273 5.179916 3.420765 4.002807 4.627354 8 N 5.344465 5.290650 3.598220 2.868189 3.628302 9 N 2.595631 7.615643 4.749925 4.191098 4.206321 10 N 9.329743 14.555712 11.566353 11.690016 11.565130 11 C 7.256436 5.059349 4.615975 4.566338 5.106046 12 C 5.617711 5.250058 4.833615 3.010583 3.681872 13 C 4.293404 5.760367 2.964541 2.344424 3.188921 14 C 3.326183 4.902938 2.840676 1.410042 1.947232 15 C 4.513156 3.611005 2.360503 2.456222 2.515932 16 C 5.013770 2.341785 3.626868 2.773536 2.486472 17 C 6.301667 1.341872 4.092407 4.156342 3.816751 18 C 7.038255 2.367614 3.632010 5.045993 4.815612 19 C 6.677604 3.596135 2.371612 4.844315 4.800947 20 C 5.529818 4.077982 1.362789 3.750969 3.867461 21 C 2.810483 5.808687 2.871387 2.389888 2.666639 22 C 1.770528 6.641877 4.185420 2.858788 2.942189 23 C 1.691844 8.364792 6.607163 4.430567 4.324808 24 C 2.555265 8.506577 6.074562 4.887727 4.821984 25 C 3.985258 9.725465 7.072185 6.342829 6.253419 26 C 4.676112 10.802998 8.422702 7.290844 7.170938 27 C 6.050511 11.972404 9.432456 8.625957 8.497880 28 C 6.751791 12.173522 9.285651 9.112151 8.999187 29 C 6.299745 11.234258 8.083038 8.379387 8.293423 30 C 4.993468 9.982696 6.885876 6.999069 6.928844 31 C 8.174441 13.479197 10.526908 10.534761 10.414506 32 H 8.280906 5.291852 5.154882 5.575100 6.049140 33 H 5.090047 5.641605 5.462865 2.699132 3.367779 34 H 4.720600 2.551264 4.516954 2.423408 1.991532 35 H 8.016478 2.595883 4.535064 6.083216 5.789207 36 H 3.753925 6.104581 2.212758 3.368133 3.628409 37 H 2.422899 9.123458 7.670592 5.202024 5.051280 38 H 4.386402 10.841536 8.803960 7.134822 7.004712 39 H 6.737402 12.829439 10.455643 9.409948 9.267528 40 H 7.130955 11.586276 8.213867 9.007148 8.933566 41 H 4.939835 9.308528 5.945629 6.563211 6.524747 42 H 4.926671 6.211963 2.328190 3.293086 4.053733 43 H 3.972494 6.624379 3.892914 2.490447 3.436161 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974718 6.879065 6.042491 0.000000 10 N 15.542715 14.285883 13.539172 7.584301 0.000000 11 C 1.357526 1.316731 2.076445 7.939212 15.439287 12 C 1.315293 2.205942 1.346103 6.812617 14.354949 13 C 3.583747 2.420806 1.437489 4.706756 12.136715 14 C 4.254346 3.336896 2.455434 3.765437 11.339773 15 C 4.234515 3.160488 2.848271 4.617174 12.003353 16 C 4.099214 3.681811 3.423712 5.548382 12.852817 17 C 4.695001 4.238090 4.371397 6.595052 13.644459 18 C 5.405057 4.427436 4.858770 6.835259 13.614126 19 C 5.447124 3.951706 4.421397 6.113851 12.848769 20 C 4.899694 3.279281 3.446511 5.019456 12.061857 21 C 5.695291 4.533478 3.754643 2.374724 9.904260 22 C 6.711644 5.799072 4.865155 1.335211 8.877477 23 C 8.503529 7.972635 6.867035 2.300135 7.750762 24 C 8.872621 7.990520 7.034070 1.341537 6.842954 25 C 10.289812 9.285429 8.391397 2.432635 5.374860 26 C 11.311985 10.464015 9.485841 3.709111 4.818910 27 C 12.622341 11.674185 10.746294 4.846326 3.499268 28 C 13.001477 11.837224 11.033762 5.046359 2.586854 29 C 12.128592 10.813910 10.113432 4.201959 3.503550 30 C 10.761102 9.499562 8.766106 2.820691 4.822045 31 C 14.402309 13.182307 12.412645 6.442566 1.158667 32 H 2.145403 2.091967 3.114596 8.853559 16.304537 33 H 2.143876 3.227829 2.128218 6.646294 14.110022 34 H 3.940733 4.081859 3.564091 5.754607 13.086103 35 H 6.217280 5.326165 5.866924 7.741706 14.255354 36 H 6.175037 4.658246 4.147235 2.549400 9.696158 37 H 9.245192 8.883471 7.722438 3.332452 7.688538 38 H 11.179962 10.537623 9.466350 4.064140 5.617180 39 H 13.435777 12.586670 11.608167 5.807388 3.477008 40 H 12.605310 11.143550 10.554008 4.837777 3.484083 41 H 10.138212 8.736214 8.111078 2.452645 5.640508 42 H 4.200334 2.485095 2.044691 4.786513 11.979543 43 H 4.005968 3.236952 2.078778 4.670561 11.946961 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452440 2.516141 0.000000 14 C 4.235450 3.204166 1.543213 0.000000 15 C 3.945946 3.584730 2.540361 1.564181 0.000000 16 C 4.032718 3.690677 3.547410 2.562192 1.394286 17 C 4.415543 4.629433 4.677432 3.829809 2.393156 18 C 4.784312 5.402990 5.065815 4.356965 2.793210 19 C 4.652069 5.274676 4.383097 3.827459 2.389574 20 C 4.227490 4.443641 3.127817 2.572947 1.390451 21 C 5.578403 4.615325 2.512255 1.468148 2.417847 22 C 6.774712 5.536197 3.601762 2.560502 3.595294 23 C 8.823596 7.255570 5.675857 4.728201 5.817863 24 C 8.984543 7.654991 5.721383 4.781713 5.731469 25 C 10.335449 9.078725 7.037459 6.144283 6.998171 26 C 11.466054 10.066627 8.153518 7.278944 8.208729 27 C 12.719190 11.383968 9.385730 8.532762 9.397546 28 C 12.954583 11.803907 9.644311 8.811689 9.543434 29 C 11.970599 10.979544 8.725806 7.905528 8.529468 30 C 10.633739 9.609336 7.388260 6.536273 7.203778 31 C 14.321656 13.210464 11.014751 10.203601 10.894022 32 H 1.076962 3.122901 4.434996 5.180963 4.681328 33 H 3.140703 1.076092 2.846670 3.324624 4.000288 34 H 4.231246 3.466295 3.773944 2.785537 2.171340 35 H 5.560128 6.352252 6.136974 5.434892 3.870760 36 H 5.824828 5.205237 2.914404 2.183650 2.663510 37 H 9.669670 7.991210 6.587511 5.672424 6.775500 38 H 11.460743 9.914628 8.191206 7.325334 8.349542 39 H 13.600278 12.179799 10.263920 9.420123 10.329862 40 H 12.338999 11.504231 9.175911 8.395615 8.896424 41 H 9.903719 9.042967 6.749894 5.919437 6.462344 42 H 3.734299 3.332944 1.083691 2.171627 2.845793 43 H 4.123942 2.792810 1.088665 2.146255 3.470451 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395444 0.000000 19 C 2.759676 2.366138 1.371202 0.000000 20 C 2.397735 2.736218 2.386547 1.359447 0.000000 21 C 3.540889 4.678746 4.977087 4.245060 2.979405 22 C 4.473157 5.648894 6.066944 5.449604 4.267803 23 C 6.404397 7.597904 8.193779 7.742216 6.632966 24 C 6.512334 7.602145 7.967357 7.351458 6.275416 25 C 7.810535 8.811220 9.054624 8.380823 7.380161 26 C 8.933522 9.970182 10.306064 9.699197 8.691016 27 C 10.152374 11.126175 11.370242 10.721857 9.768590 28 C 10.383798 11.256324 11.329643 10.592315 9.718157 29 C 9.440786 10.249278 10.208731 9.403358 8.569511 30 C 8.119815 8.985941 9.014716 8.225600 7.324371 31 C 11.740462 12.564832 12.576084 11.820972 10.998273 32 H 4.669282 4.760199 4.955060 4.908397 4.749255 33 H 4.030062 5.121706 6.053362 5.979620 5.062430 34 H 1.079083 2.122886 3.389411 3.836932 3.391437 35 H 3.388730 2.140864 1.084341 2.166716 3.382498 36 H 3.945222 4.866502 4.855483 3.892437 2.678710 37 H 7.255204 8.452211 9.126561 8.746866 7.656160 38 H 8.979967 10.084857 10.558720 10.036464 8.987279 39 H 11.034644 12.032424 12.336194 11.728512 10.764774 40 H 9.852257 10.562806 10.381772 9.516208 8.771440 41 H 7.449084 8.247398 8.163705 7.304053 6.439686 42 H 4.059231 5.010388 5.103115 4.174813 2.929766 43 H 4.390546 5.616317 6.103940 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383474 0.000000 23 C 3.795365 2.426675 0.000000 24 C 3.528866 2.222551 1.391840 0.000000 25 C 4.799124 3.597816 2.543465 1.468329 0.000000 26 C 6.016177 4.722795 3.012893 2.501908 1.397069 27 C 7.208556 5.974930 4.393441 3.767793 2.414685 28 C 7.398798 6.315918 5.202830 4.256122 2.788010 29 C 6.452606 5.530414 4.951973 3.747576 2.414445 30 C 5.090897 4.149345 3.778585 2.472138 1.397582 31 C 8.775993 7.727935 6.605939 5.684292 4.216196 32 H 6.481376 7.726594 9.834103 9.943734 11.270037 33 H 4.655809 5.336193 6.751299 7.325929 8.775331 34 H 3.866919 4.577532 6.214326 6.551435 7.915730 35 H 6.000162 7.045787 9.116635 8.856488 9.879596 36 H 1.080461 2.085983 4.456893 3.866953 4.915657 37 H 4.838149 3.485322 1.076912 2.222890 2.928415 38 H 6.198193 4.836624 2.707424 2.735007 2.157353 39 H 8.142817 6.863264 5.048410 4.641829 3.395250 40 H 6.929827 6.168666 5.893689 4.613160 3.395266 41 H 4.454901 3.753348 4.045609 2.656777 2.139391 42 H 2.697102 3.900228 6.114627 5.922888 7.112972 43 H 2.834300 3.580097 5.324612 5.508281 6.828087 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404158 1.397478 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410031 2.783087 2.404538 1.381778 0.000000 31 C 3.709033 2.445901 1.428187 2.448437 3.710812 32 H 12.434796 13.667798 13.848530 12.817847 11.498660 33 H 9.651352 10.999893 11.537560 10.821958 9.449318 34 H 8.924960 10.200000 10.571872 9.741453 8.399739 35 H 11.127173 12.143530 12.047638 10.909853 9.772536 36 H 6.239802 7.305629 7.291453 6.199230 4.905465 37 H 2.879755 4.209574 5.252743 5.286049 4.298027 38 H 1.080773 2.125392 3.377510 3.863043 3.395665 39 H 2.142195 1.080097 2.149400 3.397917 3.863158 40 H 3.862559 3.397829 2.149339 1.080220 2.142015 41 H 3.383662 3.862817 3.388338 2.142470 1.079835 42 H 8.309753 9.456344 9.568426 8.553223 7.270832 43 H 7.830381 9.082498 9.447168 8.639478 7.314690 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957028 4.151606 0.000000 34 H 11.956019 4.951113 3.554316 0.000000 35 H 13.249195 5.564963 7.021573 4.255031 0.000000 36 H 8.605700 6.627202 5.419549 4.505941 5.824277 37 H 6.583590 10.697545 7.382787 6.956961 10.032739 38 H 4.569315 12.464660 9.394038 8.842278 11.410503 39 H 2.663251 14.570072 11.730489 11.014934 13.110989 40 H 2.666896 13.131427 11.434413 10.253321 11.023288 41 H 4.587897 10.720826 8.992402 7.842264 8.908391 42 H 10.889323 4.572904 3.830742 4.513551 6.136937 43 H 10.822071 5.149077 2.785736 4.420409 7.181556 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592915 2.212110 0.000000 39 H 8.304520 4.654851 2.450011 0.000000 40 H 6.519903 6.306777 4.943206 4.287525 0.000000 41 H 4.093691 4.774326 4.283358 4.942906 2.477058 42 H 2.681746 7.088156 8.474598 10.384931 8.891556 43 H 3.388143 6.151157 7.776849 9.899240 9.171258 41 42 43 41 H 0.000000 42 H 6.533364 0.000000 43 H 6.798638 1.780633 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371251 0.0584495 0.0557216 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7157984249 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6805395612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000083 -0.000050 0.000031 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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3307 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3172 1131. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914683 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 -0.000001556 0.000000374 2 9 -0.000000014 0.000001557 0.000001072 3 9 0.000000745 0.000000160 0.000000650 4 8 -0.000002929 -0.000001864 -0.000001004 5 1 0.000000737 0.000000238 -0.000000416 6 7 -0.000000729 -0.000001002 0.000000167 7 7 0.000001022 -0.000000861 -0.000000704 8 7 -0.000001674 -0.000001353 0.000000804 9 7 0.000000242 -0.000000488 -0.000001711 10 7 0.000001276 0.000000366 0.000000611 11 6 -0.000001394 0.000000123 -0.000000827 12 6 -0.000000262 -0.000000708 -0.000001659 13 6 -0.000001054 -0.000000874 -0.000000406 14 6 0.000002390 0.000002123 0.000000146 15 6 -0.000000845 -0.000000398 0.000000448 16 6 -0.000000579 0.000000837 0.000000537 17 6 -0.000001032 -0.000001149 -0.000001185 18 6 0.000000216 0.000001813 0.000000702 19 6 0.000000815 0.000000451 0.000000349 20 6 -0.000000544 0.000000099 -0.000000846 21 6 -0.000001033 -0.000000026 0.000000078 22 6 -0.000000886 0.000002187 0.000000715 23 6 -0.000000738 0.000000538 0.000000478 24 6 0.000000350 -0.000000692 0.000000197 25 6 0.000000556 -0.000000330 0.000000319 26 6 0.000000009 -0.000000106 0.000000089 27 6 0.000000642 -0.000000282 0.000000189 28 6 0.000000637 0.000000664 0.000000893 29 6 0.000001188 0.000000336 -0.000000296 30 6 0.000000954 0.000000924 0.000000672 31 6 0.000001786 -0.000000088 -0.000000614 32 1 -0.000000606 -0.000000604 -0.000000056 33 1 -0.000001272 -0.000000174 -0.000000237 34 1 -0.000000747 0.000000398 0.000000313 35 1 0.000000096 0.000000783 0.000000506 36 1 0.000000651 -0.000000288 -0.000000164 37 1 -0.000000471 0.000000078 -0.000000167 38 1 -0.000000351 0.000000247 0.000000190 39 1 0.000000461 0.000000218 -0.000000133 40 1 0.000001502 0.000000044 0.000000204 41 1 0.000000841 -0.000000006 0.000000370 42 1 0.000000287 -0.000000990 -0.000000125 43 1 -0.000000431 -0.000000345 -0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002929 RMS 0.000000858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001851 RMS 0.000000412 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.16D-10 DEPred=-3.14D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.45D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00321 0.00557 0.00617 0.01070 0.01230 Eigenvalues --- 0.01323 0.01514 0.01629 0.01690 0.01824 Eigenvalues --- 0.01846 0.01884 0.02075 0.02104 0.02113 Eigenvalues --- 0.02120 0.02133 0.02181 0.02186 0.02209 Eigenvalues --- 0.02225 0.02226 0.02248 0.02256 0.02261 Eigenvalues --- 0.02282 0.02305 0.02367 0.02416 0.02471 Eigenvalues --- 0.02532 0.02559 0.02632 0.03805 0.05412 Eigenvalues --- 0.05582 0.05767 0.06363 0.06719 0.07592 Eigenvalues --- 0.08103 0.08251 0.09346 0.12746 0.13325 Eigenvalues --- 0.15664 0.15811 0.15963 0.15975 0.16000 Eigenvalues --- 0.16004 0.16005 0.16016 0.16052 0.16136 Eigenvalues --- 0.16460 0.17066 0.20291 0.22015 0.22246 Eigenvalues --- 0.22845 0.22976 0.23462 0.23579 0.23668 Eigenvalues --- 0.23862 0.24581 0.24649 0.24938 0.25009 Eigenvalues --- 0.25076 0.25141 0.25844 0.25959 0.26182 Eigenvalues --- 0.27707 0.29188 0.32355 0.34306 0.34842 Eigenvalues --- 0.34916 0.35447 0.35535 0.35788 0.35838 Eigenvalues --- 0.35875 0.35901 0.35978 0.36026 0.36160 Eigenvalues --- 0.36374 0.36529 0.37386 0.37929 0.40048 Eigenvalues --- 0.41145 0.41269 0.41808 0.42300 0.42945 Eigenvalues --- 0.44134 0.45111 0.45290 0.46099 0.46328 Eigenvalues --- 0.46851 0.47209 0.47270 0.47626 0.49365 Eigenvalues --- 0.49551 0.51398 0.52362 0.52578 0.53050 Eigenvalues --- 0.54224 0.54698 0.54924 0.56404 0.57077 Eigenvalues --- 0.61247 0.68441 1.28752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.38071858D-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= 3.21355685D-03 Quartic linear search produced a step of 0.39261. Iteration 1 RMS(Cart)= 0.00014647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34581 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00001 3.19713 R3 2.53577 -0.00000 -0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82260 -0.00000 -0.00000 -0.00000 -0.00000 1.82259 R6 2.66459 0.00000 -0.00000 -0.00000 -0.00001 2.66459 R7 2.56535 0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R18 2.91625 -0.00000 -0.00000 -0.00000 -0.00001 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00001 0.00001 0.00002 2.95589 R22 2.77440 0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 -0.00000 0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63019 R34 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 -0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 -0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 -0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 -0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 -0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00001 0.00001 1.89766 A3 1.78813 0.00000 -0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 -0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 -0.00000 0.00000 0.00000 2.10186 A7 2.25718 0.00000 -0.00000 0.00000 0.00000 2.25718 A8 1.95935 0.00000 0.00000 0.00000 0.00000 1.95935 A9 2.01243 -0.00000 0.00000 -0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 -0.00000 -0.00000 -0.00000 2.12091 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21862 0.00000 -0.00000 -0.00000 -0.00000 2.21862 A14 2.13916 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 -0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 -0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92499 0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.88539 -0.00000 -0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A21 1.83265 -0.00000 0.00000 0.00000 0.00000 1.83265 A22 1.94153 -0.00000 0.00000 -0.00001 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00001 0.00001 1.95919 A24 1.91416 0.00000 -0.00000 0.00001 0.00001 1.91416 A25 1.97316 0.00000 0.00000 0.00001 0.00002 1.97318 A26 1.84504 -0.00000 -0.00001 -0.00003 -0.00004 1.84501 A27 2.09260 -0.00000 -0.00000 -0.00000 -0.00001 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 A30 2.07679 0.00000 -0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 -0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 -0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 -0.00000 -0.00000 -0.00000 2.12668 A40 2.06016 -0.00000 -0.00000 0.00000 0.00000 2.06016 A41 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10615 0.00000 -0.00000 -0.00000 -0.00000 2.10615 A43 2.22957 0.00000 -0.00000 0.00001 0.00000 2.22957 A44 2.04386 -0.00000 -0.00000 -0.00001 -0.00001 2.04385 A45 2.00952 -0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 -0.00000 0.00000 0.00000 2.19169 A48 2.12444 -0.00000 0.00000 -0.00000 -0.00000 2.12444 A49 1.94690 -0.00000 -0.00000 -0.00000 -0.00000 1.94690 A50 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10278 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99989 -0.00000 0.00000 0.00000 0.00000 1.99989 A53 2.09211 0.00000 -0.00000 -0.00000 -0.00000 2.09210 A54 2.19113 -0.00000 -0.00000 0.00000 0.00000 2.19113 A55 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A56 2.08042 -0.00000 -0.00000 -0.00000 -0.00000 2.08042 A57 2.07988 -0.00000 -0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 -0.00000 0.00000 0.00000 2.10375 A60 2.07354 -0.00000 -0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10208 -0.00000 0.00000 -0.00000 -0.00000 2.10208 A63 2.09094 0.00000 -0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 0.00000 -0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09046 0.00000 -0.00000 -0.00000 -0.00000 2.09046 A69 2.10192 -0.00000 -0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07483 -0.00000 -0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 0.00000 3.14020 A74 3.14132 -0.00000 -0.00000 -0.00002 -0.00002 3.14130 D1 -0.00289 0.00000 -0.00000 0.00002 0.00002 -0.00287 D2 3.08713 -0.00000 -0.00000 0.00000 0.00000 3.08713 D3 -0.00312 -0.00000 0.00000 -0.00002 -0.00002 -0.00314 D4 3.12895 -0.00000 0.00000 0.00001 0.00001 3.12896 D5 -2.86825 0.00000 -0.00001 0.00002 0.00001 -2.86824 D6 -0.79895 0.00000 -0.00001 0.00003 0.00002 -0.79893 D7 1.26453 -0.00000 -0.00002 -0.00001 -0.00002 1.26450 D8 0.00418 0.00000 -0.00000 0.00002 0.00002 0.00420 D9 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13882 D10 -0.01344 -0.00000 -0.00000 -0.00001 -0.00001 -0.01345 D11 3.12944 -0.00000 0.00000 -0.00001 -0.00001 3.12943 D12 -0.01463 0.00000 -0.00001 0.00002 0.00002 -0.01461 D13 -3.02472 0.00000 -0.00000 0.00002 0.00002 -3.02471 D14 0.00648 -0.00000 0.00001 -0.00003 -0.00002 0.00645 D15 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D16 0.01862 -0.00000 0.00000 -0.00001 -0.00001 0.01861 D17 -3.12419 -0.00000 0.00000 -0.00001 -0.00001 -3.12420 D18 3.01353 0.00000 -0.00000 -0.00001 -0.00001 3.01352 D19 -0.12928 0.00000 -0.00000 -0.00000 -0.00001 -0.12929 D20 1.73790 0.00000 -0.00001 0.00000 -0.00000 1.73790 D21 -0.36816 0.00000 -0.00001 -0.00000 -0.00001 -0.36817 D22 -2.46110 0.00000 -0.00001 0.00000 -0.00001 -2.46110 D23 -1.24345 0.00000 -0.00000 -0.00000 -0.00000 -1.24345 D24 2.93367 -0.00000 0.00000 -0.00001 -0.00001 2.93366 D25 0.84073 0.00000 0.00000 -0.00000 -0.00000 0.84073 D26 0.00832 -0.00000 0.00000 -0.00002 -0.00002 0.00831 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01098 -0.00000 0.00000 0.00000 0.00000 -0.01098 D29 -3.14110 0.00000 -0.00000 0.00000 -0.00000 -3.14110 D30 1.21001 -0.00000 0.00001 -0.00000 0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93177 0.00000 0.00001 0.00002 0.00003 -2.93174 D33 -2.99562 -0.00000 0.00000 0.00000 0.00001 -2.99561 D34 1.19991 0.00000 0.00000 0.00001 0.00001 1.19992 D35 -0.85422 0.00000 0.00001 0.00003 0.00004 -0.85418 D36 -0.89459 -0.00000 0.00000 -0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 -0.00000 0.00000 0.00000 -2.98225 D38 1.24681 0.00000 0.00001 0.00002 0.00003 1.24684 D39 -0.07271 0.00000 0.00001 0.00003 0.00004 -0.07267 D40 -3.11434 0.00000 0.00001 0.00003 0.00004 -3.11431 D41 1.94693 -0.00000 0.00001 0.00004 0.00005 1.94698 D42 -1.09470 -0.00000 0.00001 0.00003 0.00004 -1.09465 D43 -2.20378 0.00000 0.00001 0.00004 0.00005 -2.20373 D44 1.03777 0.00000 0.00001 0.00004 0.00005 1.03782 D45 0.08901 0.00000 -0.00002 -0.00003 -0.00006 0.08895 D46 -3.02797 0.00000 -0.00001 -0.00002 -0.00003 -3.02800 D47 -1.98029 0.00000 -0.00003 -0.00006 -0.00008 -1.98038 D48 1.18591 0.00000 -0.00002 -0.00004 -0.00005 1.18586 D49 2.20872 -0.00000 -0.00002 -0.00005 -0.00008 2.20864 D50 -0.90826 -0.00000 -0.00001 -0.00004 -0.00005 -0.90831 D51 -3.07393 0.00000 0.00000 0.00000 0.00001 -3.07392 D52 -0.01253 0.00000 -0.00000 -0.00001 -0.00001 -0.01255 D53 -0.03017 0.00000 0.00000 0.00001 0.00001 -0.03016 D54 3.03122 0.00000 -0.00001 -0.00000 -0.00001 3.03122 D55 0.05204 -0.00000 0.00000 -0.00001 -0.00001 0.05203 D56 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 -0.00001 -0.00001 -2.99062 D58 0.09109 -0.00000 -0.00000 -0.00000 -0.00000 0.09109 D59 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D60 -0.07020 -0.00000 -0.00000 -0.00001 -0.00001 -0.07022 D61 0.07647 0.00000 0.00001 0.00001 0.00002 0.07649 D62 -3.13456 -0.00000 0.00001 -0.00000 0.00000 -3.13456 D63 -3.10333 -0.00000 -0.00000 -0.00000 -0.00001 -3.10333 D64 0.11109 0.00000 -0.00000 0.00001 0.00001 0.11109 D65 0.10857 0.00000 0.00000 0.00001 0.00001 0.10858 D66 -2.96020 0.00000 0.00000 0.00002 0.00003 -2.96018 D67 -0.04680 -0.00000 -0.00000 -0.00000 -0.00000 -0.04681 D68 3.01835 -0.00000 -0.00000 -0.00001 -0.00002 3.01833 D69 3.02757 0.00000 -0.00000 0.00001 0.00001 3.02758 D70 -0.05222 0.00000 0.00000 -0.00000 0.00000 -0.05222 D71 0.09393 0.00000 0.00002 0.00006 0.00008 0.09400 D72 -3.10364 0.00000 0.00001 0.00004 0.00006 -3.10358 D73 -3.07187 0.00000 0.00001 0.00004 0.00005 -3.07182 D74 0.01375 0.00000 0.00000 0.00002 0.00003 0.01378 D75 0.00870 0.00000 -0.00000 0.00002 0.00001 0.00871 D76 3.13807 0.00000 -0.00000 0.00002 0.00002 3.13809 D77 -3.12248 -0.00000 -0.00000 -0.00001 -0.00002 -3.12250 D78 0.00689 -0.00000 -0.00000 -0.00001 -0.00001 0.00687 D79 -3.05477 -0.00000 -0.00003 -0.00012 -0.00015 -3.05492 D80 0.08639 -0.00000 -0.00003 -0.00012 -0.00015 0.08624 D81 0.09965 -0.00000 -0.00003 -0.00012 -0.00016 0.09949 D82 -3.04239 -0.00000 -0.00003 -0.00012 -0.00015 -3.04254 D83 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.01115 -0.00000 -0.00000 -0.00001 -0.00001 0.01114 D85 0.00366 -0.00000 -0.00000 -0.00001 -0.00001 0.00365 D86 -3.13000 -0.00000 -0.00000 -0.00001 -0.00002 -3.13002 D87 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D88 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D89 -0.00342 0.00000 0.00000 0.00000 0.00001 -0.00341 D90 3.13922 0.00000 0.00000 0.00001 0.00001 3.13923 D91 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14016 D93 3.13248 0.00000 0.00000 0.00001 0.00001 3.13249 D94 -0.00637 0.00000 0.00000 0.00001 0.00001 -0.00636 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13755 0.00000 0.00000 0.00001 0.00001 3.13756 D98 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D99 0.00154 -0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D103 0.00084 0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000772 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.817468D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229448 5.328478 7.763814 2 9 0 -0.197924 7.355334 1.467057 3 9 0 3.060133 10.103999 4.835242 4 8 0 2.796929 5.893031 5.092805 5 1 0 1.849078 5.717091 5.063907 6 7 0 4.816591 6.251628 1.482566 7 7 0 4.790275 8.247103 2.541842 8 7 0 4.713069 7.232760 3.431459 9 7 0 1.925763 7.700846 8.772247 10 7 0 -0.170374 9.202932 15.904677 11 6 0 4.854798 7.605704 1.393702 12 6 0 4.716525 6.055215 2.779254 13 6 0 4.480744 7.502058 4.824255 14 6 0 2.996229 7.285792 5.186113 15 6 0 2.089181 8.057269 4.171827 16 6 0 1.295008 7.348566 3.271236 17 6 0 0.562144 8.047877 2.329204 18 6 0 0.533595 9.442914 2.311144 19 6 0 1.361900 10.105918 3.179782 20 6 0 2.146680 9.442793 4.069995 21 6 0 2.645312 7.810079 6.511798 22 6 0 2.261080 7.093757 7.631286 23 6 0 1.761785 5.489018 9.381796 24 6 0 1.653979 6.826239 9.752513 25 6 0 1.265314 7.314888 11.081481 26 6 0 1.073594 6.442521 12.155735 27 6 0 0.704110 6.924071 13.397299 28 6 0 0.521467 8.297134 13.582460 29 6 0 0.713945 9.178095 12.514659 30 6 0 1.083064 8.686659 11.277100 31 6 0 0.139651 8.798064 14.864256 32 1 0 4.938500 8.132773 0.458268 33 1 0 4.646402 5.110335 3.289409 34 1 0 1.286977 6.270116 3.235193 35 1 0 -0.182589 9.943311 1.668899 36 1 0 2.664773 8.882990 6.637800 37 1 0 1.578301 4.616992 9.986479 38 1 0 1.218936 5.378745 12.031941 39 1 0 0.558119 6.246579 14.225732 40 1 0 0.572392 10.238797 12.662129 41 1 0 1.234635 9.356906 10.444131 42 1 0 4.767077 8.530485 5.010622 43 1 0 5.078385 6.830141 5.437887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046236 0.000000 3 F 5.663230 5.432750 0.000000 4 O 2.788377 4.924787 4.227040 0.000000 5 H 2.754124 4.450999 4.556743 0.964475 0.000000 6 N 6.855625 5.134566 5.400587 4.152283 4.681653 7 N 6.507319 5.180014 3.420693 4.002811 4.627355 8 N 5.344526 5.290723 3.598169 2.868194 3.628303 9 N 2.595629 7.615460 4.749942 4.191111 4.206298 10 N 9.329748 14.555386 11.566352 11.690035 11.565102 11 C 7.256483 5.059453 4.615896 4.566337 5.106037 12 C 5.617788 5.250142 4.833568 3.010593 3.681878 13 C 4.293459 5.760403 2.964516 2.344423 3.188920 14 C 3.326195 4.902941 2.840684 1.410039 1.947232 15 C 4.513130 3.611004 2.360503 2.456223 2.515927 16 C 5.013701 2.341784 3.626871 2.773529 2.486438 17 C 6.301589 1.341871 4.092410 4.156334 3.816722 18 C 7.038190 2.367614 3.632010 5.045987 4.815595 19 C 6.677569 3.596136 2.371613 4.844314 4.800945 20 C 5.529805 4.077983 1.362789 3.750969 3.867465 21 C 2.810486 5.808631 2.871409 2.389895 2.666641 22 C 1.770529 6.641751 4.185440 2.858804 2.942174 23 C 1.691848 8.364610 6.607187 4.430597 4.324789 24 C 2.555265 8.506367 6.074581 4.887749 4.821960 25 C 3.985259 9.725217 7.072200 6.342851 6.253393 26 C 4.676116 10.802677 8.422730 7.290871 7.170889 27 C 6.050515 11.972065 9.432477 8.625981 8.497834 28 C 6.751797 12.173229 9.285656 9.112172 8.999162 29 C 6.299748 11.234032 8.083028 8.379402 8.293418 30 C 4.993471 9.982500 6.885869 6.999085 6.928844 31 C 8.174445 13.478887 10.526909 10.534780 10.414479 32 H 8.280944 5.291967 5.154793 5.575097 6.049129 33 H 5.090143 5.641674 5.462832 2.699149 3.367792 34 H 4.720524 2.551262 4.516957 2.423400 1.991479 35 H 8.016395 2.595881 4.535063 6.083208 5.789187 36 H 3.753928 6.104536 2.212779 3.368135 3.628418 37 H 2.422900 9.123270 7.670614 5.202055 5.051262 38 H 4.386407 10.841180 8.804006 7.134855 7.004645 39 H 6.737405 12.829058 10.455672 9.409974 9.267468 40 H 7.130958 11.586086 8.213842 9.007159 8.933573 41 H 4.939837 9.308404 5.945606 6.563222 6.524769 42 H 4.926711 6.212011 2.328167 3.293084 4.053733 43 H 3.972578 6.624406 3.892900 2.490442 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184381 1.351396 0.000000 9 N 7.974746 6.879082 6.042532 0.000000 10 N 15.542758 14.285903 13.539231 7.584301 0.000000 11 C 1.357526 1.316731 2.076446 7.939220 15.439297 12 C 1.315292 2.205941 1.346104 6.812666 14.355022 13 C 3.583748 2.420808 1.437489 4.706813 12.136789 14 C 4.254348 3.336898 2.455435 3.765438 11.339772 15 C 4.234528 3.160506 2.848288 4.617099 12.003246 16 C 4.099288 3.681885 3.423773 5.548249 12.852621 17 C 4.695064 4.238160 4.371448 6.594898 13.644201 18 C 5.405081 4.427472 4.858795 6.835113 13.613864 19 C 5.447108 3.951699 4.421393 6.113753 12.848587 20 C 4.899668 3.279256 3.446494 5.019398 12.061757 21 C 5.695296 4.533476 3.754650 2.374724 9.904258 22 C 6.711675 5.799093 4.865195 1.335210 8.877477 23 C 8.503603 7.972688 6.867112 2.300135 7.750766 24 C 8.872673 7.990555 7.034132 1.341538 6.842957 25 C 10.289862 9.285462 8.391459 2.432636 5.374861 26 C 11.312074 10.464090 9.485950 3.709120 4.818910 27 C 12.622423 11.674250 10.746395 4.846331 3.499268 28 C 13.001524 11.837249 11.033823 5.046361 2.586853 29 C 12.128602 10.813893 10.113448 4.201954 3.503550 30 C 10.761111 9.499545 8.766119 2.820684 4.822045 31 C 14.402352 13.182327 12.412702 6.442566 1.158667 32 H 2.145403 2.091966 3.114596 8.853552 16.304521 33 H 2.143875 3.227827 2.128218 6.646363 14.110127 34 H 3.940840 4.081949 3.564170 5.754477 13.085913 35 H 6.217318 5.326212 5.866956 7.741533 14.255023 36 H 6.175017 4.658217 4.147216 2.549404 9.696155 37 H 9.245275 8.883530 7.722519 3.332453 7.688549 38 H 11.180088 10.537738 9.466500 4.064156 5.617177 39 H 13.435881 12.586760 11.608294 5.807395 3.477008 40 H 12.605292 11.143500 10.553992 4.837768 3.484083 41 H 10.138186 8.736156 8.111046 2.452630 5.640507 42 H 4.200337 2.485100 2.044692 4.786563 11.979609 43 H 4.005968 3.236953 2.078776 4.670665 11.947105 11 12 13 14 15 11 C 0.000000 12 C 2.083960 0.000000 13 C 3.452441 2.516143 0.000000 14 C 4.235446 3.204171 1.543210 0.000000 15 C 3.945950 3.584748 2.540373 1.564189 0.000000 16 C 4.032785 3.690743 3.547442 2.562196 1.394287 17 C 4.415604 4.629485 4.677459 3.829814 2.393155 18 C 4.784332 5.403012 5.065830 4.356970 2.793206 19 C 4.652042 5.274669 4.383101 3.827467 2.389572 20 C 4.227451 4.443625 3.127813 2.572957 1.390451 21 C 5.578396 4.615339 2.512268 1.468148 2.417819 22 C 6.774726 5.536244 3.601811 2.560507 3.595242 23 C 8.823646 7.255662 5.675936 4.728214 5.817807 24 C 8.984571 7.655064 5.721456 4.781718 5.731395 25 C 10.335474 9.078800 7.037535 6.144288 6.998085 26 C 11.466118 10.066745 8.153643 7.278960 8.208631 27 C 12.719244 11.384080 9.385847 8.532774 9.397441 28 C 12.954600 11.803981 9.644386 8.811691 9.543337 29 C 11.970579 10.979578 8.725835 7.905518 8.529383 30 C 10.633720 9.609367 7.388283 6.536265 7.203701 31 C 14.321667 13.210536 11.014824 10.203600 10.893920 32 H 1.076961 3.122899 4.434995 5.180957 4.681329 33 H 3.140700 1.076092 2.846670 3.324631 4.000308 34 H 4.231339 3.466391 3.773983 2.785539 2.171343 35 H 5.560163 6.352283 6.136991 5.434895 3.870755 36 H 5.824795 5.205226 2.914391 2.183644 2.663484 37 H 9.669728 7.991309 6.587590 5.672436 6.775447 38 H 11.460845 9.914785 8.191373 7.325364 8.349444 39 H 13.600355 12.179935 10.264063 9.420141 10.329751 40 H 12.338948 11.504235 9.175905 8.395597 8.896345 41 H 9.903664 9.042957 6.749867 5.919416 6.462284 42 H 3.734304 3.332945 1.083690 2.171626 2.845810 43 H 4.123944 2.792809 1.088665 2.146249 3.470460 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395446 0.000000 19 C 2.759679 2.366142 1.371201 0.000000 20 C 2.397738 2.736220 2.386545 1.359446 0.000000 21 C 3.540841 4.678699 4.977046 4.245039 2.979394 22 C 4.473060 5.648788 6.066849 5.449544 4.267769 23 C 6.404276 7.597760 8.193648 7.742135 6.632926 24 C 6.512191 7.601975 7.967196 7.351353 6.275358 25 C 7.810374 8.811020 9.054430 8.380693 7.380090 26 C 8.933324 9.969928 10.305820 9.699038 8.690935 27 C 10.152168 11.125908 11.369981 10.721683 9.768500 28 C 10.383616 11.256090 11.329409 10.592154 9.718068 29 C 9.440640 10.249094 10.208544 9.403224 8.569431 30 C 8.119684 8.985780 9.014555 8.225485 7.324301 31 C 11.740273 12.564586 12.575835 11.820800 10.998178 32 H 4.669347 4.760263 4.955079 4.908362 4.749208 33 H 4.030119 5.121749 6.053382 5.979618 5.062422 34 H 1.079083 2.122883 3.389410 3.836934 3.391440 35 H 3.388727 2.140864 1.084341 2.166715 3.382495 36 H 3.945183 4.866463 4.855449 3.892418 2.678698 37 H 7.255084 8.452065 9.126429 8.746786 7.656121 38 H 8.979752 10.084580 10.558459 10.036300 8.987201 39 H 11.034417 12.032126 12.335905 11.728323 10.764679 40 H 9.852131 10.562650 10.381610 9.516086 8.771362 41 H 7.448994 8.247294 8.163598 7.303970 6.439629 42 H 4.059269 5.010427 5.103143 4.174829 2.929772 43 H 4.390568 5.616336 6.103951 5.444449 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795370 2.426678 0.000000 24 C 3.528869 2.222552 1.391838 0.000000 25 C 4.799126 3.597817 2.543465 1.468330 0.000000 26 C 6.016190 4.722803 3.012891 2.501912 1.397070 27 C 7.208565 5.974936 4.393440 3.767797 2.414685 28 C 7.398798 6.315920 5.202834 4.256126 2.788012 29 C 6.452596 5.530409 4.951978 3.747578 2.414445 30 C 5.090886 4.149339 3.778590 2.472139 1.397582 31 C 8.775991 7.727935 6.605942 5.684294 4.216197 32 H 6.481363 7.726599 9.834140 9.943746 11.270043 33 H 4.655832 5.336256 6.751415 7.326024 8.775431 34 H 3.866872 4.577434 6.214201 6.551292 7.915570 35 H 6.000114 7.045675 9.116474 8.856293 9.879358 36 H 1.080460 2.085986 4.456899 3.866958 4.915661 37 H 4.838153 3.485324 1.076911 2.222890 2.928418 38 H 6.198219 4.836641 2.707418 2.735013 2.157354 39 H 8.142830 6.863272 5.048408 4.641832 3.395250 40 H 6.929809 6.168657 5.893695 4.613160 3.395266 41 H 4.454878 3.753336 4.045615 2.656776 2.139391 42 H 2.697109 3.900268 6.114692 5.922951 7.113040 43 H 2.834327 3.580182 5.324741 5.508409 6.828224 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404158 1.397479 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410030 2.783086 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434838 13.667829 13.848524 12.817805 11.498622 33 H 9.651498 11.000034 11.537664 10.822020 9.449375 34 H 8.924760 10.199794 10.571696 9.741314 8.399615 35 H 11.126871 12.143204 12.047345 10.909621 9.772337 36 H 6.239819 7.305641 7.291453 6.199216 4.905451 37 H 2.879750 4.209574 5.252754 5.286063 4.298040 38 H 1.080772 2.125389 3.377509 3.863042 3.395665 39 H 2.142194 1.080096 2.149400 3.397916 3.863157 40 H 3.862557 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862816 3.388338 2.142470 1.079834 42 H 8.309876 9.456459 9.568493 8.553235 7.270838 43 H 7.830587 9.082696 9.447309 8.639556 7.314757 31 32 33 34 35 31 C 0.000000 32 H 15.198818 0.000000 33 H 12.957131 4.151604 0.000000 34 H 11.955835 4.951204 3.554401 0.000000 35 H 13.248882 5.565000 7.021600 4.255028 0.000000 36 H 8.605697 6.627162 5.419549 4.505904 5.824236 37 H 6.583600 10.697591 7.382911 6.956835 10.032574 38 H 4.569312 12.464740 9.394223 8.842056 11.410178 39 H 2.663251 14.570124 11.730655 11.014705 13.110626 40 H 2.666897 13.131354 11.434447 10.253204 11.023086 41 H 4.587897 10.720755 8.992418 7.842182 8.908260 42 H 10.889388 4.572909 3.830740 4.513592 6.136968 43 H 10.822211 5.149080 2.785731 4.420437 7.181570 36 37 38 39 40 36 H 0.000000 37 H 5.531077 0.000000 38 H 6.592946 2.212086 0.000000 39 H 8.304538 4.654845 2.450007 0.000000 40 H 6.519878 6.306794 4.943204 4.287524 0.000000 41 H 4.093659 4.774342 4.283358 4.942905 2.477057 42 H 2.681725 7.088220 8.474768 10.385076 8.891528 43 H 3.388143 6.151285 7.777111 9.899473 9.171292 41 42 43 41 H 0.000000 42 H 6.533310 0.000000 43 H 6.798635 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371179 0.0584500 0.0557222 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7165099662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6812511560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000181 -0.000102 0.000064 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2002 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1691 217. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002038 -0.000000888 0.000000155 2 9 -0.000000141 0.000001072 0.000000262 3 9 0.000000445 -0.000000458 0.000000009 4 8 -0.000001216 -0.000002821 0.000000037 5 1 -0.000000055 0.000000297 0.000000137 6 7 -0.000002413 -0.000000882 -0.000000348 7 7 -0.000002096 -0.000000626 -0.000001257 8 7 -0.000001104 -0.000002307 -0.000000489 9 7 0.000000476 -0.000000458 -0.000001585 10 7 0.000002089 0.000000269 0.000000560 11 6 0.000001882 0.000001105 0.000000064 12 6 -0.000000423 -0.000000543 0.000000100 13 6 -0.000000405 -0.000001507 0.000000545 14 6 -0.000000018 0.000004567 -0.000001358 15 6 0.000000530 -0.000002815 0.000001150 16 6 0.000000079 0.000001712 -0.000000805 17 6 -0.000001169 0.000000021 0.000000152 18 6 0.000000213 0.000001233 0.000000784 19 6 0.000000669 0.000000421 -0.000000028 20 6 -0.000000146 0.000001028 0.000000116 21 6 -0.000000153 -0.000001417 -0.000000723 22 6 0.000000723 0.000001802 0.000001608 23 6 0.000001277 0.000000254 -0.000001319 24 6 -0.000001019 0.000000028 0.000001221 25 6 0.000000394 0.000000274 0.000000058 26 6 0.000000331 -0.000000238 -0.000000660 27 6 0.000000455 0.000000545 0.000000639 28 6 0.000001643 -0.000000354 -0.000000070 29 6 0.000001138 0.000000745 0.000000279 30 6 0.000000937 -0.000000015 0.000000153 31 6 0.000000053 0.000000399 0.000000039 32 1 -0.000000585 -0.000000633 -0.000000376 33 1 -0.000001436 -0.000000548 0.000000100 34 1 -0.000001077 0.000000399 0.000000402 35 1 0.000000013 0.000000903 0.000000349 36 1 0.000000016 0.000000145 0.000000082 37 1 -0.000000389 -0.000000182 -0.000000055 38 1 -0.000000268 0.000000050 0.000000161 39 1 0.000000455 0.000000062 0.000000020 40 1 0.000001511 0.000000185 0.000000227 41 1 0.000000855 0.000000189 0.000000295 42 1 0.000000187 -0.000000432 -0.000000211 43 1 -0.000000224 -0.000000578 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004567 RMS 0.000000986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002501 RMS 0.000000430 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.94D-10 DEPred=-1.82D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.99D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00225 0.00575 0.00606 0.01075 0.01222 Eigenvalues --- 0.01272 0.01518 0.01631 0.01692 0.01832 Eigenvalues --- 0.01850 0.01887 0.02071 0.02104 0.02119 Eigenvalues --- 0.02121 0.02178 0.02185 0.02206 0.02224 Eigenvalues --- 0.02226 0.02247 0.02256 0.02261 0.02271 Eigenvalues --- 0.02295 0.02313 0.02369 0.02434 0.02525 Eigenvalues --- 0.02533 0.02576 0.02907 0.03843 0.05434 Eigenvalues --- 0.05583 0.06291 0.06676 0.06725 0.07569 Eigenvalues --- 0.08089 0.08260 0.09345 0.12760 0.13324 Eigenvalues --- 0.15718 0.15817 0.15935 0.15977 0.16001 Eigenvalues --- 0.16004 0.16007 0.16019 0.16051 0.16107 Eigenvalues --- 0.16577 0.16994 0.20718 0.22036 0.22347 Eigenvalues --- 0.22844 0.22988 0.23529 0.23626 0.23666 Eigenvalues --- 0.23898 0.24546 0.24678 0.24926 0.25006 Eigenvalues --- 0.25073 0.25240 0.25881 0.25988 0.26441 Eigenvalues --- 0.27617 0.29629 0.32632 0.34280 0.34847 Eigenvalues --- 0.34946 0.35448 0.35491 0.35792 0.35845 Eigenvalues --- 0.35876 0.35898 0.35974 0.36024 0.36175 Eigenvalues --- 0.36385 0.36522 0.37502 0.38501 0.39790 Eigenvalues --- 0.40708 0.41411 0.42142 0.42315 0.42972 Eigenvalues --- 0.44136 0.44554 0.45354 0.46102 0.46341 Eigenvalues --- 0.46881 0.47266 0.47304 0.47824 0.49348 Eigenvalues --- 0.49818 0.51267 0.52244 0.52602 0.52894 Eigenvalues --- 0.53869 0.54375 0.54751 0.56318 0.57196 Eigenvalues --- 0.61718 0.68622 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.56468979D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86451 0.13549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34582 0.00000 -0.00000 0.00000 0.00000 3.34582 R2 3.19713 -0.00000 -0.00000 -0.00000 -0.00000 3.19713 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66459 0.00000 0.00000 0.00001 0.00001 2.66459 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 -0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 -0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95589 -0.00000 -0.00000 -0.00000 -0.00001 2.95588 R22 2.77440 -0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 -0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 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1.78358 0.00000 -0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10186 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A7 2.25718 -0.00000 -0.00000 0.00000 0.00000 2.25718 A8 1.95935 -0.00000 -0.00000 0.00000 0.00000 1.95935 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 -0.00000 0.00000 -0.00000 2.14982 A11 2.12091 0.00000 0.00000 0.00000 0.00000 2.12091 A12 1.92541 -0.00000 -0.00000 -0.00000 -0.00000 1.92541 A13 2.21862 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 -0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 -0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83265 -0.00000 -0.00000 -0.00000 -0.00000 1.83265 A22 1.94153 0.00000 0.00000 0.00000 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0.00000 0.00000 0.09109 D59 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D60 -0.07022 0.00000 0.00000 0.00000 0.00000 -0.07021 D61 0.07649 -0.00000 -0.00000 -0.00000 -0.00001 0.07648 D62 -3.13456 -0.00000 -0.00000 -0.00000 -0.00000 -3.13456 D63 -3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 -0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 -0.00000 0.00000 0.00000 0.10858 D66 -2.96018 -0.00000 -0.00000 0.00000 -0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 0.00000 3.01833 D69 3.02758 0.00000 -0.00000 0.00000 -0.00000 3.02758 D70 -0.05222 0.00000 -0.00000 0.00000 0.00000 -0.05222 D71 0.09400 -0.00000 -0.00001 -0.00001 -0.00002 0.09399 D72 -3.10358 -0.00000 -0.00001 -0.00000 -0.00001 -3.10359 D73 -3.07182 -0.00000 -0.00001 -0.00000 -0.00001 -3.07183 D74 0.01378 -0.00000 -0.00000 0.00000 -0.00000 0.01378 D75 0.00871 -0.00000 -0.00000 -0.00002 -0.00002 0.00870 D76 3.13809 -0.00000 -0.00000 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-0.00000 -0.00636 D95 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13756 0.00000 -0.00000 0.00000 0.00000 3.13756 D98 -0.00272 -0.00000 -0.00000 -0.00000 -0.00000 -0.00272 D99 0.00154 0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 0.00000 -3.13992 D106 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.411187D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229428 5.328488 7.763805 2 9 0 -0.197882 7.355347 1.466996 3 9 0 3.060098 10.104014 4.835252 4 8 0 2.796900 5.893044 5.092808 5 1 0 1.849050 5.717106 5.063891 6 7 0 4.816604 6.251595 1.482595 7 7 0 4.790288 8.247080 2.541850 8 7 0 4.713056 7.232747 3.431476 9 7 0 1.925737 7.700854 8.772244 10 7 0 -0.170335 9.202910 15.904701 11 6 0 4.854838 7.605670 1.393719 12 6 0 4.716513 6.055195 2.779283 13 6 0 4.480721 7.502062 4.824266 14 6 0 2.996202 7.285808 5.186110 15 6 0 2.089169 8.057280 4.171813 16 6 0 1.295016 7.348579 3.271203 17 6 0 0.562163 8.047890 2.329162 18 6 0 0.533607 9.442928 2.311110 19 6 0 1.361894 10.105932 3.179764 20 6 0 2.146661 9.442806 4.069987 21 6 0 2.645275 7.810094 6.511793 22 6 0 2.261054 7.093769 7.631282 23 6 0 1.761800 5.489024 9.381797 24 6 0 1.653974 6.826244 9.752514 25 6 0 1.265316 7.314888 11.081485 26 6 0 1.073628 6.442519 12.155744 27 6 0 0.704150 6.924063 13.397312 28 6 0 0.521483 8.297124 13.582472 29 6 0 0.713932 9.178087 12.514668 30 6 0 1.083043 8.686656 11.277105 31 6 0 0.139674 8.798048 14.864273 32 1 0 4.938565 8.132729 0.458281 33 1 0 4.646366 5.110322 3.289447 34 1 0 1.286990 6.270129 3.235157 35 1 0 -0.182568 9.943322 1.668854 36 1 0 2.664725 8.883006 6.637795 37 1 0 1.578336 4.616996 9.986483 38 1 0 1.218988 5.378745 12.031950 39 1 0 0.558182 6.246570 14.225747 40 1 0 0.572360 10.238787 12.662138 41 1 0 1.234591 9.356905 10.444134 42 1 0 4.767057 8.530491 5.010624 43 1 0 5.078354 6.830152 5.437913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046261 0.000000 3 F 5.663222 5.432749 0.000000 4 O 2.788364 4.924791 4.227042 0.000000 5 H 2.754133 4.451001 4.556739 0.964474 0.000000 6 N 6.855597 5.134548 5.400626 4.152277 4.681638 7 N 6.507303 5.179995 3.420739 4.002808 4.627347 8 N 5.344500 5.290702 3.598199 2.868184 3.628288 9 N 2.595630 7.615496 4.749932 4.191104 4.206307 10 N 9.329748 14.555465 11.566347 11.690027 11.565116 11 C 7.256468 5.059448 4.615947 4.566339 5.106035 12 C 5.617753 5.250120 4.833596 3.010582 3.681858 13 C 4.293441 5.760392 2.964531 2.344421 3.188915 14 C 3.326192 4.902939 2.840681 1.410042 1.947234 15 C 4.513134 3.611004 2.360503 2.456224 2.515924 16 C 5.013718 2.341784 3.626870 2.773533 2.486441 17 C 6.301608 1.341870 4.092409 4.156339 3.816722 18 C 7.038203 2.367615 3.632009 5.045990 4.815593 19 C 6.677576 3.596136 2.371612 4.844318 4.800942 20 C 5.529806 4.077981 1.362789 3.750971 3.867461 21 C 2.810486 5.808641 2.871399 2.389893 2.666644 22 C 1.770531 6.641777 4.185430 2.858798 2.942184 23 C 1.691847 8.364662 6.607176 4.430585 4.324806 24 C 2.555266 8.506416 6.074571 4.887740 4.821973 25 C 3.985260 9.725276 7.072191 6.342842 6.253407 26 C 4.676116 10.802746 8.422720 7.290861 7.170905 27 C 6.050515 11.972138 9.432467 8.625972 8.497850 28 C 6.751797 12.173298 9.285649 9.112164 8.999175 29 C 6.299749 11.234092 8.083023 8.379395 8.293429 30 C 4.993472 9.982554 6.885864 6.999079 6.928854 31 C 8.174445 13.478959 10.526902 10.534772 10.414492 32 H 8.280934 5.291967 5.154850 5.575101 6.049130 33 H 5.090094 5.641649 5.462849 2.699127 3.367760 34 H 4.720544 2.551261 4.516957 2.423405 1.991485 35 H 8.016412 2.595881 4.535062 6.083211 5.789184 36 H 3.753928 6.104541 2.212767 3.368134 3.628418 37 H 2.422899 9.123331 7.670603 5.202043 5.051281 38 H 4.386408 10.841251 8.803994 7.134844 7.004664 39 H 6.737405 12.829136 10.455661 9.409963 9.267485 40 H 7.130959 11.586142 8.213838 9.007154 8.933582 41 H 4.939838 9.308448 5.945603 6.563218 6.524776 42 H 4.926702 6.211995 2.328183 3.293084 4.053731 43 H 3.972549 6.624400 3.892908 2.490442 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184381 1.351396 0.000000 9 N 7.974739 6.879086 6.042523 0.000000 10 N 15.542747 14.285908 13.539217 7.584301 0.000000 11 C 1.357527 1.316731 2.076446 7.939227 15.439305 12 C 1.315292 2.205941 1.346104 6.812651 14.354999 13 C 3.583749 2.420807 1.437489 4.706803 12.136772 14 C 4.254349 3.336900 2.455432 3.765437 11.339772 15 C 4.234537 3.160514 2.848287 4.617111 12.003269 16 C 4.099278 3.681873 3.423756 5.548275 12.852668 17 C 4.695063 4.238155 4.371437 6.594928 13.644262 18 C 5.405100 4.427485 4.858798 6.835137 13.613922 19 C 5.447139 3.951728 4.421408 6.113767 12.848626 20 C 4.899696 3.279287 3.446511 5.019405 12.061777 21 C 5.695298 4.533484 3.754650 2.374723 9.904258 22 C 6.711666 5.799092 4.865183 1.335209 8.877476 23 C 8.503572 7.972671 6.867081 2.300135 7.750766 24 C 8.872655 7.990551 7.034113 1.341538 6.842956 25 C 10.289847 9.285461 8.391442 2.432636 5.374861 26 C 11.312048 10.464079 9.485924 3.709119 4.818909 27 C 12.622400 11.674243 10.746371 4.846331 3.499267 28 C 13.001511 11.837252 11.033808 5.046361 2.586853 29 C 12.128599 10.813905 10.113442 4.201955 3.503551 30 C 10.761108 9.499556 8.766113 2.820685 4.822045 31 C 14.402340 13.182332 12.412688 6.442567 1.158667 32 H 2.145403 2.091966 3.114596 8.853566 16.304540 33 H 2.143876 3.227827 2.128217 6.646333 14.110085 34 H 3.940812 4.081925 3.564142 5.754503 13.085960 35 H 6.217336 5.326224 5.866958 7.741561 14.255094 36 H 6.175030 4.658238 4.147228 2.549404 9.696157 37 H 9.245237 8.883507 7.722482 3.332453 7.688547 38 H 11.180054 10.537719 9.466467 4.064156 5.617175 39 H 13.435852 12.586747 11.608264 5.807395 3.477007 40 H 12.605296 11.143520 10.553993 4.837768 3.484085 41 H 10.138193 8.736176 8.111050 2.452631 5.640508 42 H 4.200335 2.485096 2.044692 4.786564 11.979604 43 H 4.005968 3.236950 2.078777 4.670641 11.947066 11 12 13 14 15 11 C 0.000000 12 C 2.083961 0.000000 13 C 3.452442 2.516144 0.000000 14 C 4.235454 3.204168 1.543209 0.000000 15 C 3.945971 3.584748 2.540371 1.564185 0.000000 16 C 4.032787 3.690727 3.547433 2.562195 1.394286 17 C 4.415616 4.629477 4.677453 3.829812 2.393156 18 C 4.784366 5.403019 5.065829 4.356967 2.793208 19 C 4.652089 5.274687 4.383105 3.827465 2.389575 20 C 4.227493 4.443642 3.127820 2.572953 1.390452 21 C 5.578408 4.615335 2.512268 1.468148 2.417821 22 C 6.774729 5.536227 3.601800 2.560506 3.595250 23 C 8.823631 7.255623 5.675908 4.728210 5.817820 24 C 8.984569 7.655038 5.721438 4.781717 5.731410 25 C 10.335475 9.078774 7.037517 6.144287 6.998103 26 C 11.466109 10.066710 8.153618 7.278958 8.208649 27 C 12.719239 11.384047 9.385823 8.532772 9.397461 28 C 12.954605 11.803958 9.644369 8.811691 9.543357 29 C 11.970593 10.979564 8.725826 7.905519 8.529402 30 C 10.633734 9.609353 7.388275 6.536266 7.203719 31 C 14.321674 13.210513 11.014808 10.203600 10.893941 32 H 1.076961 3.122900 4.434996 5.180966 4.681354 33 H 3.140702 1.076092 2.846670 3.324622 4.000298 34 H 4.231324 3.466359 3.773970 2.785540 2.171342 35 H 5.560196 6.352289 6.136990 5.434892 3.870756 36 H 5.824819 5.205234 2.914401 2.183645 2.663485 37 H 9.669707 7.991264 6.587558 5.672432 6.775462 38 H 11.460827 9.914742 8.191342 7.325361 8.349462 39 H 13.600343 12.179896 10.264034 9.420137 10.329771 40 H 12.338970 11.504228 9.175902 8.395599 8.896364 41 H 9.903687 9.042953 6.749867 5.919420 6.462301 42 H 3.734300 3.332945 1.083690 2.171626 2.845807 43 H 4.123941 2.792812 1.088665 2.146249 3.470458 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759679 2.366143 1.371202 0.000000 20 C 2.397736 2.736219 2.386544 1.359446 0.000000 21 C 3.540850 4.678707 4.977050 4.245039 2.979392 22 C 4.473080 5.648810 6.066865 5.449553 4.267772 23 C 6.404310 7.597801 8.193682 7.742155 6.632935 24 C 6.512225 7.602014 7.967230 7.351374 6.275368 25 C 7.810412 8.811066 9.054471 8.380719 7.380102 26 C 8.933366 9.969981 10.305867 9.699067 8.690948 27 C 10.152212 11.125964 11.370032 10.721716 9.768515 28 C 10.383659 11.256143 11.329458 10.592186 9.718085 29 C 9.440678 10.249141 10.208587 9.403253 8.569447 30 C 8.119720 8.985823 9.014594 8.225511 7.324315 31 C 11.740317 12.564642 12.575888 11.820834 10.998196 32 H 4.669354 4.760282 4.955123 4.908419 4.749257 33 H 4.030096 5.121734 6.053379 5.979625 5.062428 34 H 1.079083 2.122884 3.389410 3.836935 3.391439 35 H 3.388727 2.140864 1.084341 2.166715 3.382495 36 H 3.945188 4.866467 4.855448 3.892415 2.678694 37 H 7.255122 8.452112 9.126468 8.746810 7.656132 38 H 8.979795 10.084634 10.558507 10.036330 8.987214 39 H 11.034463 12.032186 12.335959 11.728357 10.764694 40 H 9.852167 10.562695 10.381651 9.516114 8.771378 41 H 7.449024 8.247329 8.163630 7.303993 6.439642 42 H 4.059257 5.010416 5.103137 4.174829 2.929776 43 H 4.390563 5.616333 6.103951 5.444451 4.158366 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795368 2.426677 0.000000 24 C 3.528868 2.222552 1.391839 0.000000 25 C 4.799126 3.597817 2.543465 1.468330 0.000000 26 C 6.016188 4.722802 3.012891 2.501912 1.397070 27 C 7.208564 5.974935 4.393441 3.767796 2.414685 28 C 7.398798 6.315919 5.202834 4.256126 2.788012 29 C 6.452597 5.530409 4.951978 3.747578 2.414445 30 C 5.090887 4.149340 3.778591 2.472139 1.397583 31 C 8.775991 7.727934 6.605942 5.684294 4.216196 32 H 6.481379 7.726606 9.834131 9.943751 11.270053 33 H 4.655818 5.336226 6.751360 7.325983 8.775390 34 H 3.866882 4.577456 6.214238 6.551327 7.915609 35 H 6.000118 7.045693 9.116514 8.856333 9.879407 36 H 1.080460 2.085985 4.456897 3.866957 4.915661 37 H 4.838151 3.485323 1.076911 2.222890 2.928418 38 H 6.198217 4.836640 2.707419 2.735013 2.157355 39 H 8.142828 6.863270 5.048408 4.641831 3.395250 40 H 6.929811 6.168657 5.893695 4.613160 3.395266 41 H 4.454881 3.753337 4.045616 2.656777 2.139391 42 H 2.697117 3.900266 6.114675 5.922944 7.113033 43 H 2.834321 3.580160 5.324695 5.508373 6.828187 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782362 2.420698 1.397619 0.000000 30 C 2.410030 2.783086 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434837 13.667833 13.848539 12.817830 11.498645 33 H 9.651446 10.999984 11.537622 10.821989 9.449344 34 H 8.924803 10.199840 10.571738 9.741352 8.399651 35 H 11.126928 12.143267 12.047405 10.909674 9.772384 36 H 6.239818 7.305640 7.291453 6.199218 4.905453 37 H 2.879749 4.209574 5.252753 5.286063 4.298040 38 H 1.080772 2.125389 3.377509 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149339 1.080219 2.142014 41 H 3.383661 3.862816 3.388337 2.142469 1.079834 42 H 8.309861 9.456446 9.568487 8.553238 7.270842 43 H 7.830539 9.082649 9.447271 8.639528 7.314731 31 32 33 34 35 31 C 0.000000 32 H 15.198835 0.000000 33 H 12.957090 4.151605 0.000000 34 H 11.955879 4.951194 3.554364 0.000000 35 H 13.248946 5.565046 7.021597 4.255028 0.000000 36 H 8.605698 6.627190 5.419546 4.505910 5.824236 37 H 6.583599 10.697576 7.382849 6.956877 10.032621 38 H 4.569311 12.464730 9.394164 8.842102 11.410236 39 H 2.663251 14.570122 11.730599 11.014753 13.110692 40 H 2.666898 13.131388 11.434422 10.253239 11.023135 41 H 4.587896 10.720787 8.992397 7.842211 8.908298 42 H 10.889383 4.572904 3.830740 4.513579 6.136963 43 H 10.822174 5.149075 2.785737 4.420430 7.181570 36 37 38 39 40 36 H 0.000000 37 H 5.531075 0.000000 38 H 6.592944 2.212087 0.000000 39 H 8.304537 4.654845 2.450005 0.000000 40 H 6.519881 6.306793 4.943204 4.287525 0.000000 41 H 4.093663 4.774341 4.283358 4.942905 2.477056 42 H 2.681745 7.088199 8.474746 10.385057 8.891537 43 H 3.388146 6.151234 7.777057 9.899422 9.171271 41 42 43 41 H 0.000000 42 H 6.533323 0.000000 43 H 6.798621 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371189 0.0584499 0.0557221 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7158479838 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6805891825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000031 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2798 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2427 1998. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000354 -0.000000338 0.000000624 2 9 -0.000000545 0.000000909 0.000000097 3 9 0.000000569 -0.000000578 -0.000000047 4 8 -0.000000677 -0.000001246 -0.000000236 5 1 -0.000000954 0.000000158 0.000000097 6 7 -0.000000697 -0.000000648 -0.000000638 7 7 0.000000056 -0.000000752 -0.000000583 8 7 -0.000001179 -0.000001407 -0.000000701 9 7 0.000000594 -0.000000214 -0.000000718 10 7 0.000001622 0.000000256 0.000000328 11 6 -0.000000873 0.000000215 -0.000000105 12 6 -0.000000866 -0.000000417 0.000000131 13 6 -0.000000361 -0.000001012 0.000000264 14 6 -0.000000494 0.000001945 -0.000000490 15 6 0.000000369 -0.000001307 0.000000657 16 6 -0.000000310 0.000001034 -0.000000644 17 6 -0.000000488 0.000000804 0.000000467 18 6 0.000000134 0.000000703 0.000000566 19 6 0.000000336 0.000000352 -0.000000061 20 6 0.000000265 0.000000563 0.000000291 21 6 -0.000000104 -0.000000787 -0.000000738 22 6 -0.000000404 0.000000696 0.000000805 23 6 -0.000000432 0.000000182 -0.000001243 24 6 0.000000030 0.000000015 0.000001072 25 6 0.000000487 0.000000300 -0.000000025 26 6 0.000000249 -0.000000010 -0.000000450 27 6 0.000000435 0.000000552 0.000000411 28 6 0.000001227 -0.000000257 -0.000000190 29 6 0.000001044 0.000000445 0.000000426 30 6 0.000001024 -0.000000203 0.000000074 31 6 0.000000957 0.000000453 0.000000465 32 1 -0.000000554 -0.000000616 -0.000000419 33 1 -0.000001290 -0.000000641 -0.000000190 34 1 -0.000000944 0.000000377 0.000000311 35 1 0.000000044 0.000000963 0.000000349 36 1 0.000000137 0.000000138 0.000000094 37 1 -0.000000500 -0.000000165 -0.000000057 38 1 -0.000000226 -0.000000034 0.000000053 39 1 0.000000410 0.000000075 0.000000116 40 1 0.000001490 0.000000264 0.000000279 41 1 0.000000933 0.000000227 0.000000188 42 1 0.000000080 -0.000000258 -0.000000219 43 1 -0.000000242 -0.000000739 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001195 RMS 0.000000224 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 18 DE= -1.56D-10 DEPred=-1.41D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.89D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00548 0.00599 0.01055 0.01187 Eigenvalues --- 0.01263 0.01525 0.01620 0.01685 0.01837 Eigenvalues --- 0.01867 0.01904 0.02078 0.02104 0.02119 Eigenvalues --- 0.02122 0.02182 0.02187 0.02221 0.02224 Eigenvalues --- 0.02227 0.02251 0.02257 0.02259 0.02288 Eigenvalues --- 0.02306 0.02339 0.02432 0.02439 0.02515 Eigenvalues --- 0.02534 0.02593 0.02797 0.03889 0.05465 Eigenvalues --- 0.05578 0.06337 0.06509 0.06801 0.07697 Eigenvalues --- 0.08080 0.08282 0.09346 0.12772 0.13322 Eigenvalues --- 0.15712 0.15802 0.15906 0.15978 0.15999 Eigenvalues --- 0.16005 0.16009 0.16026 0.16038 0.16090 Eigenvalues --- 0.16581 0.17035 0.21359 0.22033 0.22205 Eigenvalues --- 0.22907 0.22972 0.23540 0.23610 0.23681 Eigenvalues --- 0.23970 0.24467 0.24792 0.24906 0.24990 Eigenvalues --- 0.25098 0.25232 0.25892 0.26005 0.26564 Eigenvalues --- 0.27739 0.29786 0.32871 0.34430 0.34822 Eigenvalues --- 0.34987 0.35450 0.35481 0.35802 0.35855 Eigenvalues --- 0.35879 0.35906 0.35973 0.36035 0.36217 Eigenvalues --- 0.36395 0.36566 0.37631 0.39229 0.40019 Eigenvalues --- 0.40597 0.41495 0.42266 0.42317 0.42992 Eigenvalues --- 0.43958 0.44729 0.45518 0.46119 0.46522 Eigenvalues --- 0.46915 0.47263 0.47355 0.47822 0.49542 Eigenvalues --- 0.50162 0.51556 0.52249 0.52615 0.53008 Eigenvalues --- 0.54154 0.54694 0.55194 0.56450 0.57758 Eigenvalues --- 0.62123 0.68704 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.96479660D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87021563D-03 Quartic linear search produced a step of 0.07164. Iteration 1 RMS(Cart)= 0.00007064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19713 -0.00000 -0.00000 0.00000 0.00000 3.19713 R3 2.53577 0.00000 -0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 -0.00000 -0.00000 -0.00000 1.82259 R6 2.66459 0.00000 0.00000 0.00000 0.00000 2.66459 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 -0.00000 -0.00000 -0.00000 2.05728 R21 2.95588 -0.00000 -0.00000 0.00000 0.00000 2.95588 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 -0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R33 2.63019 0.00000 0.00000 -0.00000 -0.00000 2.63019 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 -0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 -0.00000 0.00000 0.00000 2.64008 R37 2.64105 -0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 -0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 -0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 -0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 -0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 -0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A7 2.25718 0.00000 0.00000 0.00000 0.00000 2.25718 A8 1.95935 -0.00000 0.00000 0.00000 0.00000 1.95935 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 -0.00000 0.00000 0.00000 2.14982 A11 2.12091 0.00000 0.00000 -0.00000 -0.00000 2.12091 A12 1.92541 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 -0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 -0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 -0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A21 1.83265 0.00000 -0.00000 0.00000 0.00000 1.83265 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 -0.00000 0.00000 0.00000 1.95918 A24 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00001 0.00001 1.97319 A26 1.84501 0.00000 0.00000 -0.00001 -0.00001 1.84500 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 -0.00000 -0.00000 0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 -0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 -0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12355 0.00000 -0.00000 -0.00000 -0.00000 2.12355 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 -0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 -0.00000 -0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 -0.00000 -0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 -0.00000 0.00000 0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 -0.00000 0.00000 0.00000 2.22957 A44 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04385 A45 2.00952 -0.00000 -0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 -0.00000 -0.00000 -0.00000 2.19169 A48 2.12444 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10278 -0.00000 -0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 -0.00000 0.00000 0.00000 2.23346 A52 1.99989 -0.00000 -0.00000 -0.00000 -0.00000 1.99989 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19113 0.00000 0.00000 0.00000 0.00000 2.19113 A55 2.12289 -0.00000 -0.00000 0.00000 0.00000 2.12289 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 -0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 -0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10208 -0.00000 -0.00000 -0.00000 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0.00002 0.00002 -2.20373 D44 1.03781 -0.00000 -0.00000 0.00002 0.00002 1.03782 D45 0.08897 0.00000 0.00000 -0.00002 -0.00001 0.08895 D46 -3.02799 -0.00000 0.00000 -0.00001 -0.00001 -3.02800 D47 -1.98035 0.00000 0.00000 -0.00002 -0.00002 -1.98037 D48 1.18588 -0.00000 0.00000 -0.00002 -0.00002 1.18586 D49 2.20866 0.00000 0.00000 -0.00002 -0.00002 2.20864 D50 -0.90830 0.00000 0.00000 -0.00001 -0.00001 -0.90831 D51 -3.07392 0.00000 -0.00000 0.00000 0.00000 -3.07392 D52 -0.01254 0.00000 0.00000 -0.00000 0.00000 -0.01254 D53 -0.03016 -0.00000 -0.00000 -0.00000 -0.00000 -0.03016 D54 3.03122 0.00000 0.00000 -0.00000 -0.00000 3.03122 D55 0.05203 0.00000 0.00000 0.00000 0.00000 0.05204 D56 3.13374 0.00000 -0.00000 -0.00000 -0.00000 3.13374 D57 -2.99062 0.00000 0.00000 0.00001 0.00001 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 0.00000 0.00000 -0.00000 -0.00000 -0.07022 D61 0.07648 -0.00000 -0.00000 0.00000 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D98 -0.00272 -0.00000 -0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.695286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229497 5.328481 7.763821 2 9 0 -0.197939 7.355311 1.467076 3 9 0 3.060121 10.103995 4.835240 4 8 0 2.796958 5.893030 5.092815 5 1 0 1.849111 5.717077 5.063914 6 7 0 4.816598 6.251630 1.482562 7 7 0 4.790266 8.247110 2.541827 8 7 0 4.713061 7.232770 3.431449 9 7 0 1.925764 7.700848 8.772243 10 7 0 -0.170395 9.202932 15.904667 11 6 0 4.854805 7.605706 1.393692 12 6 0 4.716527 6.055222 2.779250 13 6 0 4.480747 7.502076 4.824245 14 6 0 2.996240 7.285798 5.186112 15 6 0 2.089176 8.057259 4.171835 16 6 0 1.295003 7.348553 3.271246 17 6 0 0.562125 8.047859 2.329222 18 6 0 0.533562 9.442897 2.311169 19 6 0 1.361870 10.105908 3.179798 20 6 0 2.146662 9.442785 4.070002 21 6 0 2.645315 7.810085 6.511794 22 6 0 2.261095 7.093763 7.631287 23 6 0 1.761832 5.489021 9.381801 24 6 0 1.653995 6.826241 9.752513 25 6 0 1.265318 7.314889 11.081478 26 6 0 1.073514 6.442514 12.155711 27 6 0 0.704020 6.924065 13.397273 28 6 0 0.521454 8.297136 13.582452 29 6 0 0.714018 9.178104 12.514672 30 6 0 1.083143 8.686667 11.277116 31 6 0 0.139628 8.798065 14.864245 32 1 0 4.938509 8.132771 0.458256 33 1 0 4.646402 5.110345 3.289412 34 1 0 1.286979 6.270102 3.235202 35 1 0 -0.182637 9.943287 1.668935 36 1 0 2.664758 8.882998 6.637791 37 1 0 1.578374 4.616993 9.986489 38 1 0 1.218786 5.378731 12.031904 39 1 0 0.557961 6.246566 14.225687 40 1 0 0.572523 10.238812 12.662156 41 1 0 1.234778 9.356920 10.444164 42 1 0 4.767071 8.530509 5.010600 43 1 0 5.078403 6.830174 5.437879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046238 0.000000 3 F 5.663220 5.432748 0.000000 4 O 2.788368 4.924800 4.227036 0.000000 5 H 2.754123 4.451008 4.556741 0.964473 0.000000 6 N 6.855619 5.134582 5.400591 4.152285 4.681647 7 N 6.507315 5.180018 3.420697 4.002812 4.627351 8 N 5.344516 5.290718 3.598162 2.868186 3.628288 9 N 2.595630 7.615443 4.749934 4.191106 4.206296 10 N 9.329750 14.555360 11.566347 11.690029 11.565099 11 C 7.256482 5.059476 4.615906 4.566345 5.106040 12 C 5.617776 5.250143 4.833564 3.010587 3.681862 13 C 4.293454 5.760402 2.964504 2.344420 3.188914 14 C 3.326194 4.902942 2.840674 1.410043 1.947235 15 C 4.513123 3.611003 2.360502 2.456227 2.515927 16 C 5.013701 2.341784 3.626869 2.773541 2.486445 17 C 6.301588 1.341870 4.092409 4.156346 3.816729 18 C 7.038183 2.367615 3.632008 5.045996 4.815601 19 C 6.677563 3.596137 2.371613 4.844322 4.800951 20 C 5.529797 4.077980 1.362790 3.750972 3.867466 21 C 2.810486 5.808623 2.871398 2.389895 2.666642 22 C 1.770532 6.641743 4.185430 2.858802 2.942175 23 C 1.691847 8.364605 6.607175 4.430588 4.324786 24 C 2.555266 8.506353 6.074574 4.887743 4.821957 25 C 3.985261 9.725198 7.072194 6.342845 6.253390 26 C 4.676117 10.802625 8.422729 7.290864 7.170871 27 C 6.050516 11.972013 9.432475 8.625974 8.497818 28 C 6.751799 12.173204 9.285650 9.112166 8.999159 29 C 6.299751 11.234038 8.083017 8.379398 8.293427 30 C 4.993474 9.982513 6.885857 6.999082 6.928856 31 C 8.174447 13.478858 10.526903 10.534774 10.414475 32 H 8.280946 5.292000 5.154809 5.575108 6.049136 33 H 5.090122 5.641668 5.462821 2.699130 3.367762 34 H 4.720527 2.551260 4.516956 2.423417 1.991487 35 H 8.016386 2.595881 4.535063 6.083217 5.789191 36 H 3.753929 6.104519 2.212767 3.368135 3.628419 37 H 2.422897 9.123270 7.670602 5.202044 5.051259 38 H 4.386410 10.841105 8.804011 7.134849 7.004617 39 H 6.737406 12.828985 10.455672 9.409965 9.267443 40 H 7.130961 11.586112 8.213826 9.007155 8.933590 41 H 4.939840 9.308448 5.945589 6.563221 6.524794 42 H 4.926711 6.212002 2.328151 3.293083 4.053730 43 H 3.972575 6.624411 3.892883 2.490441 3.436154 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974748 6.879088 6.042532 0.000000 10 N 15.542761 14.285911 13.539234 7.584301 0.000000 11 C 1.357527 1.316730 2.076446 7.939228 15.439306 12 C 1.315292 2.205942 1.346104 6.812665 14.355022 13 C 3.583749 2.420807 1.437489 4.706818 12.136795 14 C 4.254350 3.336898 2.455428 3.765437 11.339771 15 C 4.234539 3.160515 2.848284 4.617086 12.003232 16 C 4.099300 3.681890 3.423768 5.548237 12.852605 17 C 4.695084 4.238169 4.371446 6.594881 13.644175 18 C 5.405106 4.427487 4.858796 6.835089 13.613829 19 C 5.447129 3.951713 4.421394 6.113733 12.848560 20 C 4.899682 3.279268 3.446494 5.019383 12.061740 21 C 5.695299 4.533480 3.754649 2.374724 9.904257 22 C 6.711677 5.799096 4.865192 1.335208 8.877475 23 C 8.503597 7.972685 6.867103 2.300134 7.750769 24 C 8.872673 7.990560 7.034131 1.341539 6.842957 25 C 10.289864 9.285468 8.391461 2.432637 5.374861 26 C 11.312084 10.464109 9.485967 3.709123 4.818909 27 C 12.622433 11.674268 10.746411 4.846334 3.499266 28 C 13.001527 11.837257 11.033825 5.046361 2.586853 29 C 12.128597 10.813888 10.113437 4.201951 3.503551 30 C 10.761105 9.499539 8.766106 2.820680 4.822045 31 C 14.402355 13.182335 12.412705 6.442566 1.158668 32 H 2.145404 2.091966 3.114596 8.853563 16.304533 33 H 2.143876 3.227827 2.128216 6.646353 14.110119 34 H 3.940850 4.081953 3.564165 5.754468 13.085900 35 H 6.217348 5.326230 5.866960 7.741503 14.254976 36 H 6.175023 4.658225 4.147219 2.549406 9.696156 37 H 9.245264 8.883523 7.722506 3.332452 7.688554 38 H 11.180108 10.537771 9.466532 4.064165 5.617173 39 H 13.435895 12.586785 11.608317 5.807399 3.477006 40 H 12.605281 11.143486 10.553970 4.837762 3.484086 41 H 10.138174 8.736137 8.111019 2.452622 5.640508 42 H 4.200333 2.485094 2.044691 4.786577 11.979625 43 H 4.005969 3.236950 2.078778 4.670673 11.947113 11 12 13 14 15 11 C 0.000000 12 C 2.083961 0.000000 13 C 3.452441 2.516144 0.000000 14 C 4.235452 3.204167 1.543206 0.000000 15 C 3.945970 3.584748 2.540370 1.564186 0.000000 16 C 4.032806 3.690744 3.547442 2.562198 1.394287 17 C 4.415633 4.629490 4.677459 3.829815 2.393156 18 C 4.784367 5.403021 5.065828 4.356967 2.793207 19 C 4.652072 5.274677 4.383097 3.827464 2.389576 20 C 4.227474 4.443628 3.127809 2.572952 1.390452 21 C 5.578404 4.615338 2.512271 1.468148 2.417808 22 C 6.774733 5.536242 3.601814 2.560507 3.595232 23 C 8.823646 7.255652 5.675933 4.728211 5.817797 24 C 8.984578 7.655061 5.721460 4.781718 5.731384 25 C 10.335482 9.078799 7.037541 6.144288 6.998073 26 C 11.466135 10.066755 8.153669 7.278964 8.208609 27 C 12.719261 11.384090 9.385871 8.532777 9.397419 28 C 12.954608 11.803981 9.644393 8.811690 9.543323 29 C 11.970578 10.979568 8.725823 7.905514 8.529378 30 C 10.633719 9.609355 7.388269 6.536260 7.203699 31 C 14.321676 13.210537 11.014831 10.203599 10.893905 32 H 1.076961 3.122900 4.434995 5.180965 4.681353 33 H 3.140702 1.076092 2.846670 3.324620 4.000297 34 H 4.231356 3.466390 3.773986 2.785545 2.171343 35 H 5.560204 6.352295 6.136990 5.434891 3.870754 36 H 5.824805 5.205229 2.914398 2.183644 2.663472 37 H 9.669724 7.991295 6.587582 5.672431 6.775438 38 H 11.460872 9.914808 8.191418 7.325374 8.349418 39 H 13.600376 12.179951 10.264096 9.420144 10.329723 40 H 12.338941 11.504217 9.175881 8.395589 8.896345 41 H 9.903655 9.042935 6.749833 5.919409 6.462292 42 H 3.734298 3.332945 1.083690 2.171624 2.845806 43 H 4.123942 2.792814 1.088665 2.146248 3.470458 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395448 0.000000 19 C 2.759681 2.366144 1.371201 0.000000 20 C 2.397737 2.736219 2.386542 1.359446 0.000000 21 C 3.540835 4.678689 4.977030 4.245025 2.979382 22 C 4.473053 5.648778 6.066832 5.449530 4.267757 23 C 6.404270 7.597752 8.193633 7.742123 6.632915 24 C 6.512182 7.601959 7.967174 7.351336 6.275345 25 C 7.810361 8.811000 9.054402 8.380672 7.380075 26 C 8.933291 9.969882 10.305768 9.699001 8.690913 27 C 10.152136 11.125862 11.369928 10.721645 9.768477 28 C 10.383600 11.256064 11.329375 10.592127 9.718051 29 C 9.440642 10.249094 10.208533 9.403212 8.569421 30 C 8.119691 8.985786 9.014551 8.225478 7.324294 31 C 11.740255 12.564558 12.575798 11.820771 10.998160 32 H 4.669373 4.760301 4.955126 4.908402 4.749238 33 H 4.030109 5.121745 6.053381 5.979616 5.062416 34 H 1.079083 2.122883 3.389410 3.836937 3.391439 35 H 3.388726 2.140863 1.084341 2.166715 3.382493 36 H 3.945171 4.866446 4.855424 3.892396 2.678680 37 H 7.255081 8.452061 9.126419 8.746777 7.656111 38 H 8.979707 10.084517 10.558393 10.036257 8.987178 39 H 11.034373 12.032064 12.335837 11.728276 10.764652 40 H 9.852145 10.562666 10.381615 9.516083 8.771355 41 H 7.449021 8.247326 8.163620 7.303981 6.439630 42 H 4.059264 5.010420 5.103134 4.174819 2.929764 43 H 4.390572 5.616339 6.103950 5.444445 4.158356 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795368 2.426677 0.000000 24 C 3.528870 2.222552 1.391838 0.000000 25 C 4.799127 3.597817 2.543466 1.468330 0.000000 26 C 6.016196 4.722806 3.012891 2.501913 1.397070 27 C 7.208569 5.974937 4.393441 3.767797 2.414685 28 C 7.398797 6.315918 5.202837 4.256126 2.788013 29 C 6.452590 5.530405 4.951982 3.747578 2.414446 30 C 5.090881 4.149335 3.778595 2.472139 1.397583 31 C 8.775990 7.727933 6.605945 5.684294 4.216197 32 H 6.481373 7.726607 9.834143 9.943756 11.270054 33 H 4.655824 5.336245 6.751396 7.326014 8.775422 34 H 3.866870 4.577432 6.214198 6.551285 7.915560 35 H 6.000096 7.045654 9.116455 8.856265 9.879322 36 H 1.080460 2.085986 4.456899 3.866960 4.915664 37 H 4.838151 3.485323 1.076911 2.222890 2.928421 38 H 6.198232 4.836649 2.707417 2.735016 2.157355 39 H 8.142836 6.863274 5.048407 4.641832 3.395250 40 H 6.929800 6.168651 5.893700 4.613160 3.395267 41 H 4.454867 3.753329 4.045620 2.656776 2.139391 42 H 2.697117 3.900276 6.114696 5.922964 7.113056 43 H 2.834331 3.580187 5.324740 5.508416 6.828233 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782362 2.420698 1.397619 0.000000 30 C 2.410030 2.783086 2.404538 1.381777 0.000000 31 C 3.709031 2.445899 1.428186 2.448437 3.710812 32 H 12.434855 13.667846 13.848535 12.817809 11.498625 33 H 9.651501 11.000036 11.537656 10.822002 9.449355 34 H 8.924729 10.199764 10.571683 9.741320 8.399626 35 H 11.126805 12.143136 12.047300 10.909606 9.772330 36 H 6.239829 7.305648 7.291454 6.199210 4.905444 37 H 2.879747 4.209575 5.252760 5.286072 4.298049 38 H 1.080772 2.125388 3.377508 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388337 2.142469 1.079834 42 H 8.309916 9.456496 9.568509 8.553228 7.270827 43 H 7.830625 9.082730 9.447318 8.639539 7.314736 31 32 33 34 35 31 C 0.000000 32 H 15.198829 0.000000 33 H 12.957123 4.151606 0.000000 34 H 11.955821 4.951226 3.554391 0.000000 35 H 13.248833 5.565057 7.021601 4.255026 0.000000 36 H 8.605698 6.627175 5.419545 4.505898 5.824208 37 H 6.583606 10.697590 7.382888 6.956835 10.032560 38 H 4.569309 12.464767 9.394240 8.842011 11.410095 39 H 2.663251 14.570146 11.730664 11.014663 13.110539 40 H 2.666898 13.131352 11.434421 10.253222 11.023089 41 H 4.587896 10.720752 8.992388 7.842212 8.908284 42 H 10.889404 4.572901 3.830740 4.513592 6.136960 43 H 10.822221 5.149075 2.785739 4.420447 7.181570 36 37 38 39 40 36 H 0.000000 37 H 5.531076 0.000000 38 H 6.592964 2.212074 0.000000 39 H 8.304549 4.654842 2.450003 0.000000 40 H 6.519865 6.306805 4.943204 4.287525 0.000000 41 H 4.093643 4.774352 4.283359 4.942904 2.477056 42 H 2.681738 7.088220 8.474829 10.385125 8.891504 43 H 3.388149 6.151278 7.777177 9.899524 9.171256 41 42 43 41 H 0.000000 42 H 6.533273 0.000000 43 H 6.798587 1.780627 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371170 0.0584501 0.0557223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7170388611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6817800536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000102 -0.000058 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2458. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3360 2667. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001832 0.000000064 0.000000259 2 9 -0.000000734 0.000000813 -0.000000036 3 9 0.000000192 -0.000000055 -0.000000152 4 8 0.000000058 -0.000000508 -0.000000474 5 1 -0.000001625 0.000000055 0.000000077 6 7 -0.000001635 -0.000000546 -0.000000976 7 7 -0.000000836 -0.000000832 -0.000000390 8 7 -0.000000578 -0.000001448 -0.000000598 9 7 0.000000037 -0.000000058 -0.000000321 10 7 0.000001703 0.000000232 0.000000248 11 6 0.000000336 -0.000000238 -0.000000070 12 6 -0.000000570 -0.000000010 0.000000279 13 6 0.000000184 -0.000000774 0.000000317 14 6 -0.000001478 0.000001704 -0.000000523 15 6 0.000000381 -0.000001717 0.000000415 16 6 -0.000000267 0.000001013 -0.000000389 17 6 -0.000000134 0.000001295 0.000000694 18 6 0.000000058 0.000000422 0.000000403 19 6 0.000000235 0.000000265 0.000000155 20 6 0.000000472 0.000000697 0.000000099 21 6 0.000000198 -0.000000873 -0.000000344 22 6 0.000000931 0.000000142 0.000000654 23 6 0.000000809 -0.000000016 -0.000000974 24 6 -0.000000691 0.000000181 0.000000713 25 6 0.000000463 0.000000357 -0.000000026 26 6 0.000000215 0.000000137 -0.000000390 27 6 0.000000468 0.000000708 0.000000315 28 6 0.000001271 -0.000000317 -0.000000312 29 6 0.000001012 0.000000305 0.000000592 30 6 0.000001038 -0.000000313 0.000000038 31 6 0.000000847 0.000000509 0.000000613 32 1 -0.000000561 -0.000000599 -0.000000520 33 1 -0.000001283 -0.000000746 -0.000000202 34 1 -0.000000914 0.000000223 0.000000427 35 1 0.000000059 0.000001027 0.000000297 36 1 0.000000027 0.000000060 0.000000206 37 1 -0.000000421 -0.000000199 0.000000051 38 1 -0.000000140 -0.000000136 -0.000000011 39 1 0.000000403 0.000000050 0.000000206 40 1 0.000001462 0.000000324 0.000000305 41 1 0.000000918 0.000000255 0.000000102 42 1 0.000000152 -0.000000511 -0.000000221 43 1 -0.000000228 -0.000000939 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000903 RMS 0.000000224 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -6.96D-11 DEPred=-6.70D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.03D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00146 0.00489 0.00601 0.00879 0.01181 Eigenvalues --- 0.01241 0.01538 0.01599 0.01688 0.01838 Eigenvalues --- 0.01866 0.01903 0.02076 0.02099 0.02119 Eigenvalues --- 0.02123 0.02178 0.02182 0.02189 0.02225 Eigenvalues --- 0.02226 0.02237 0.02253 0.02259 0.02285 Eigenvalues --- 0.02301 0.02365 0.02374 0.02440 0.02533 Eigenvalues --- 0.02545 0.02563 0.03046 0.03913 0.05474 Eigenvalues --- 0.05589 0.06359 0.06458 0.06935 0.07683 Eigenvalues --- 0.08078 0.08289 0.09340 0.12782 0.13332 Eigenvalues --- 0.15713 0.15826 0.15902 0.15983 0.15995 Eigenvalues --- 0.16005 0.16007 0.16018 0.16056 0.16094 Eigenvalues --- 0.16424 0.17817 0.20911 0.22043 0.22052 Eigenvalues --- 0.22802 0.22958 0.23517 0.23623 0.23700 Eigenvalues --- 0.23909 0.24453 0.24838 0.24851 0.24983 Eigenvalues --- 0.25044 0.25192 0.25867 0.26029 0.26454 Eigenvalues --- 0.27821 0.31214 0.32985 0.34472 0.34627 Eigenvalues --- 0.34928 0.35451 0.35562 0.35794 0.35866 Eigenvalues --- 0.35882 0.35913 0.35969 0.36034 0.36203 Eigenvalues --- 0.36418 0.36589 0.37774 0.38140 0.40033 Eigenvalues --- 0.41388 0.41425 0.41700 0.42328 0.42953 Eigenvalues --- 0.43950 0.45050 0.45343 0.46120 0.46650 Eigenvalues --- 0.46939 0.47272 0.47401 0.47849 0.49615 Eigenvalues --- 0.49867 0.51512 0.52265 0.52620 0.53006 Eigenvalues --- 0.54246 0.54697 0.56157 0.56830 0.60476 Eigenvalues --- 0.61070 0.68136 1.28848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.13463459D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46453415D-03 Quartic linear search produced a step of -0.16972. Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 0.00000 0.00000 3.34582 R2 3.19713 -0.00000 -0.00000 -0.00000 -0.00000 3.19713 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53576 R4 2.57530 -0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66459 0.00000 -0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 -0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52317 R14 2.53514 0.00000 -0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95588 -0.00000 -0.00000 -0.00000 -0.00000 2.95588 R22 2.77440 -0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 -0.00000 0.00000 0.00000 2.62758 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R33 2.63019 0.00000 0.00000 -0.00000 -0.00000 2.63019 R34 2.03507 0.00000 0.00000 -0.00000 0.00000 2.03507 R35 2.77474 -0.00000 -0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 -0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 -0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 -0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 -0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 -0.00000 0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 -0.00000 0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 -0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25718 -0.00000 -0.00000 0.00000 0.00000 2.25719 A8 1.95935 -0.00000 -0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 -0.00000 -0.00000 -0.00000 2.14982 A11 2.12091 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92541 A13 2.21863 0.00000 -0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 -0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 -0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83265 -0.00000 -0.00000 -0.00000 -0.00000 1.83265 A22 1.94153 -0.00000 -0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 -0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 0.00000 -0.00000 0.00000 0.00000 1.91417 A25 1.97319 -0.00000 -0.00000 0.00001 0.00000 1.97319 A26 1.84500 0.00000 0.00000 -0.00000 -0.00000 1.84500 A27 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 -0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 -0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 -0.00000 0.00000 0.00000 2.08984 A35 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A36 2.05197 -0.00000 -0.00000 0.00000 0.00000 2.05198 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 -0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 -0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 -0.00000 0.00000 0.00000 2.22957 A44 2.04385 0.00000 0.00000 -0.00000 0.00000 2.04385 A45 2.00952 -0.00000 -0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 -0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 -0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 -0.00000 0.00000 0.00000 2.23346 A52 1.99989 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19113 0.00000 -0.00000 0.00000 0.00000 2.19113 A55 2.12289 -0.00000 -0.00000 0.00000 0.00000 2.12289 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 -0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 0.00000 -0.00000 0.00000 0.00000 2.10375 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A62 2.10208 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 -0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 -0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14131 0.00000 0.00000 0.00001 0.00001 3.14132 D1 -0.00287 -0.00000 -0.00000 -0.00001 -0.00002 -0.00289 D2 3.08712 -0.00000 -0.00000 -0.00001 -0.00001 3.08711 D3 -0.00313 0.00000 0.00000 0.00002 0.00002 -0.00311 D4 3.12897 0.00000 -0.00000 0.00002 0.00002 3.12898 D5 -2.86823 -0.00000 0.00000 -0.00001 -0.00001 -2.86824 D6 -0.79892 -0.00000 -0.00000 -0.00001 -0.00001 -0.79892 D7 1.26451 0.00000 0.00000 -0.00001 -0.00001 1.26450 D8 0.00419 -0.00000 -0.00000 -0.00001 -0.00001 0.00418 D9 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D10 -0.01345 0.00000 0.00000 0.00001 0.00001 -0.01344 D11 3.12943 0.00000 0.00000 0.00000 0.00000 3.12943 D12 -0.01461 -0.00000 -0.00000 -0.00000 -0.00000 -0.01462 D13 -3.02473 -0.00000 0.00000 -0.00002 -0.00002 -3.02474 D14 0.00646 0.00000 0.00000 0.00001 0.00001 0.00647 D15 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D16 0.01861 -0.00000 0.00000 -0.00000 -0.00000 0.01861 D17 -3.12420 0.00000 0.00000 0.00000 0.00000 -3.12419 D18 3.01354 0.00000 -0.00000 0.00001 0.00001 3.01355 D19 -0.12927 0.00000 -0.00000 0.00002 0.00002 -0.12925 D20 1.73792 0.00000 -0.00000 0.00002 0.00002 1.73794 D21 -0.36815 0.00000 -0.00000 0.00002 0.00002 -0.36814 D22 -2.46108 0.00000 -0.00000 0.00002 0.00002 -2.46106 D23 -1.24345 0.00000 0.00000 0.00000 0.00000 -1.24345 D24 2.93366 -0.00000 0.00000 0.00000 0.00000 2.93366 D25 0.84073 0.00000 0.00000 0.00000 0.00000 0.84073 D26 0.00831 0.00000 0.00000 0.00001 0.00001 0.00832 D27 -3.08395 0.00000 0.00000 0.00001 0.00001 -3.08394 D28 -0.01097 0.00000 -0.00000 0.00000 0.00000 -0.01097 D29 -3.14110 -0.00000 -0.00000 -0.00001 -0.00001 -3.14111 D30 1.21001 -0.00000 -0.00000 -0.00000 -0.00001 1.21001 D31 -0.87765 0.00000 -0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93174 -0.00000 -0.00000 -0.00001 -0.00001 -2.93175 D33 -2.99561 -0.00000 -0.00000 -0.00000 -0.00001 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19990 D35 -0.85419 -0.00000 -0.00000 -0.00001 -0.00001 -0.85419 D36 -0.89459 0.00000 -0.00000 -0.00000 -0.00001 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98226 D38 1.24684 -0.00000 -0.00000 -0.00001 -0.00001 1.24683 D39 -0.07267 -0.00000 -0.00000 -0.00001 -0.00001 -0.07268 D40 -3.11431 -0.00000 -0.00000 -0.00000 -0.00001 -3.11431 D41 1.94698 -0.00000 -0.00000 -0.00001 -0.00001 1.94697 D42 -1.09466 -0.00000 -0.00000 -0.00001 -0.00001 -1.09467 D43 -2.20373 -0.00000 -0.00000 0.00000 -0.00000 -2.20373 D44 1.03782 -0.00000 -0.00000 0.00000 -0.00000 1.03782 D45 0.08895 0.00000 0.00000 0.00001 0.00001 0.08897 D46 -3.02800 -0.00000 0.00000 0.00001 0.00001 -3.02799 D47 -1.98037 0.00000 0.00000 0.00001 0.00002 -1.98036 D48 1.18586 0.00000 0.00000 0.00001 0.00001 1.18587 D49 2.20864 -0.00000 0.00000 0.00001 0.00001 2.20865 D50 -0.90831 -0.00000 0.00000 0.00000 0.00000 -0.90831 D51 -3.07392 -0.00000 -0.00000 0.00000 0.00000 -3.07392 D52 -0.01254 0.00000 -0.00000 0.00001 0.00001 -0.01254 D53 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03016 D54 3.03122 0.00000 0.00000 0.00001 0.00001 3.03123 D55 0.05204 -0.00000 -0.00000 -0.00000 -0.00000 0.05204 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 -0.00000 -0.00000 -0.00000 -0.00000 -2.99061 D58 0.09109 0.00000 -0.00000 0.00000 0.00000 0.09109 D59 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07022 -0.00000 0.00000 -0.00000 -0.00000 -0.07022 D61 0.07648 -0.00000 0.00000 -0.00001 -0.00001 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00001 -0.00001 -3.13458 D63 -3.10333 0.00000 -0.00000 0.00000 0.00000 -3.10332 D64 0.11110 0.00000 -0.00000 0.00001 0.00000 0.11111 D65 0.10859 0.00000 -0.00000 0.00001 0.00000 0.10859 D66 -2.96017 0.00000 -0.00000 0.00001 0.00001 -2.96017 D67 -0.04682 0.00000 0.00000 -0.00000 -0.00000 -0.04682 D68 3.01832 0.00000 0.00000 -0.00001 -0.00000 3.01831 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 -0.00000 -0.00000 0.00000 0.00000 -0.05221 D71 0.09401 -0.00000 -0.00000 -0.00001 -0.00001 0.09400 D72 -3.10358 -0.00000 -0.00000 -0.00000 -0.00000 -3.10358 D73 -3.07182 -0.00000 -0.00000 -0.00000 -0.00000 -3.07182 D74 0.01379 -0.00000 -0.00000 0.00000 0.00000 0.01379 D75 0.00871 -0.00000 -0.00000 -0.00002 -0.00002 0.00869 D76 3.13809 -0.00000 -0.00000 -0.00000 -0.00001 3.13808 D77 -3.12251 -0.00000 0.00000 -0.00002 -0.00001 -3.12252 D78 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D79 -3.05501 -0.00000 0.00002 -0.00010 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0.00000 3.13757 D98 -0.00271 0.00000 -0.00000 0.00000 0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-8.554193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229510 5.328487 7.763820 2 9 0 -0.197926 7.355280 1.467054 3 9 0 3.060071 10.104011 4.835240 4 8 0 2.796958 5.893038 5.092814 5 1 0 1.849113 5.717078 5.063917 6 7 0 4.816624 6.251630 1.482574 7 7 0 4.790283 8.247114 2.541829 8 7 0 4.713058 7.232779 3.431455 9 7 0 1.925741 7.700851 8.772238 10 7 0 -0.170372 9.202926 15.904676 11 6 0 4.854845 7.605705 1.393699 12 6 0 4.716532 6.055228 2.779262 13 6 0 4.480736 7.502094 4.824248 14 6 0 2.996229 7.285811 5.186109 15 6 0 2.089161 8.057259 4.171828 16 6 0 1.295004 7.348543 3.271234 17 6 0 0.562121 8.047837 2.329206 18 6 0 0.533536 9.442876 2.311156 19 6 0 1.361830 10.105899 3.179789 20 6 0 2.146627 9.442787 4.069996 21 6 0 2.645290 7.810095 6.511789 22 6 0 2.261082 7.093770 7.631284 23 6 0 1.761869 5.489023 9.381807 24 6 0 1.653996 6.826242 9.752514 25 6 0 1.265320 7.314888 11.081479 26 6 0 1.073448 6.442506 12.155694 27 6 0 0.703959 6.924056 13.397257 28 6 0 0.521464 8.297134 13.582456 29 6 0 0.714093 9.178109 12.514694 30 6 0 1.083213 8.686672 11.277136 31 6 0 0.139643 8.798062 14.864251 32 1 0 4.938568 8.132765 0.458261 33 1 0 4.646392 5.110355 3.289428 34 1 0 1.286992 6.270091 3.235196 35 1 0 -0.182671 9.943254 1.668922 36 1 0 2.664715 8.883008 6.637784 37 1 0 1.578447 4.616992 9.986501 38 1 0 1.218657 5.378715 12.031871 39 1 0 0.557846 6.246551 14.225657 40 1 0 0.572654 10.238822 12.662193 41 1 0 1.234898 9.356931 10.444198 42 1 0 4.767054 8.530530 5.010596 43 1 0 5.078393 6.830201 5.437890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046247 0.000000 3 F 5.663219 5.432747 0.000000 4 O 2.788367 4.924796 4.227040 0.000000 5 H 2.754121 4.451011 4.556742 0.964473 0.000000 6 N 6.855612 5.134588 5.400620 4.152285 4.681655 7 N 6.507314 5.180033 3.420736 4.002816 4.627363 8 N 5.344504 5.290712 3.598188 2.868180 3.628286 9 N 2.595630 7.615450 4.749930 4.191106 4.206289 10 N 9.329751 14.555394 11.566336 11.690029 11.565099 11 C 7.256484 5.059505 4.615946 4.566353 5.106060 12 C 5.617762 5.250135 4.833586 3.010580 3.681859 13 C 4.293445 5.760398 2.964521 2.344418 3.188913 14 C 3.326194 4.902940 2.840676 1.410045 1.947236 15 C 4.513125 3.611003 2.360504 2.456225 2.515928 16 C 5.013707 2.341783 3.626870 2.773538 2.486449 17 C 6.301594 1.341869 4.092409 4.156343 3.816731 18 C 7.038187 2.367616 3.632007 5.045993 4.815601 19 C 6.677566 3.596137 2.371612 4.844322 4.800951 20 C 5.529799 4.077979 1.362790 3.750973 3.867467 21 C 2.810487 5.808621 2.871395 2.389895 2.666637 22 C 1.770533 6.641750 4.185427 2.858803 2.942172 23 C 1.691846 8.364629 6.607172 4.430587 4.324788 24 C 2.555267 8.506370 6.074570 4.887743 4.821955 25 C 3.985262 9.725219 7.072188 6.342845 6.253388 26 C 4.676117 10.802618 8.422728 7.290863 7.170858 27 C 6.050517 11.972012 9.432471 8.625973 8.497807 28 C 6.751800 12.173231 9.285640 9.112166 8.999158 29 C 6.299753 11.234092 8.083002 8.379399 8.293436 30 C 4.993475 9.982566 6.885844 6.999083 6.928866 31 C 8.174448 13.478888 10.526892 10.534774 10.414475 32 H 8.280952 5.292043 5.154853 5.575119 6.049161 33 H 5.090097 5.641644 5.462833 2.699110 3.367743 34 H 4.720530 2.551262 4.516956 2.423410 1.991489 35 H 8.016389 2.595881 4.535062 6.083213 5.789189 36 H 3.753930 6.104516 2.212763 3.368136 3.628413 37 H 2.422895 9.123305 7.670599 5.202042 5.051265 38 H 4.386411 10.841073 8.804018 7.134849 7.004594 39 H 6.737405 12.828967 10.455671 9.409963 9.267426 40 H 7.130962 11.586187 8.213806 9.007156 8.933606 41 H 4.939842 9.308528 5.945569 6.563223 6.524815 42 H 4.926708 6.211998 2.328172 3.293084 4.053731 43 H 3.972560 6.624408 3.892897 2.490441 3.436153 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974751 6.879098 6.042532 0.000000 10 N 15.542758 14.285914 13.539225 7.584299 0.000000 11 C 1.357527 1.316730 2.076446 7.939241 15.439313 12 C 1.315292 2.205942 1.346103 6.812661 14.355011 13 C 3.583751 2.420807 1.437490 4.706817 12.136784 14 C 4.254356 3.336907 2.455428 3.765438 11.339769 15 C 4.234553 3.160538 2.848290 4.617088 12.003240 16 C 4.099309 3.681907 3.423765 5.548242 12.852623 17 C 4.695098 4.238192 4.371447 6.594886 13.644200 18 C 5.405132 4.427522 4.858807 6.835090 13.613848 19 C 5.447158 3.951755 4.421412 6.113733 12.848571 20 C 4.899706 3.279306 3.446511 5.019383 12.061744 21 C 5.695306 4.533493 3.754652 2.374724 9.904255 22 C 6.711679 5.799104 4.865190 1.335206 8.877473 23 C 8.503587 7.972682 6.867088 2.300133 7.750771 24 C 8.872672 7.990566 7.034125 1.341539 6.842957 25 C 10.289862 9.285474 8.391454 2.432636 5.374861 26 C 11.312087 10.464123 9.485971 3.709126 4.818908 27 C 12.622434 11.674281 10.746413 4.846335 3.499265 28 C 13.001524 11.837261 11.033817 5.046359 2.586853 29 C 12.128591 10.813885 10.113420 4.201947 3.503552 30 C 10.761099 9.499535 8.766088 2.820676 4.822045 31 C 14.402352 13.182339 12.412697 6.442564 1.158668 32 H 2.145404 2.091966 3.114597 8.853580 16.304547 33 H 2.143877 3.227826 2.128215 6.646338 14.110097 34 H 3.940854 4.081964 3.564157 5.754469 13.085915 35 H 6.217376 5.326268 5.866972 7.741503 14.254997 36 H 6.175035 4.658245 4.147230 2.549406 9.696152 37 H 9.245248 8.883514 7.722484 3.332452 7.688561 38 H 11.180117 10.537794 9.466549 4.064172 5.617171 39 H 13.435899 12.586802 11.608325 5.807401 3.477005 40 H 12.605271 11.143476 10.553945 4.837757 3.484088 41 H 10.138164 8.736125 8.110991 2.452614 5.640508 42 H 4.200332 2.485090 2.044691 4.786583 11.979619 43 H 4.005970 3.236945 2.078778 4.670667 11.947091 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452443 2.516146 0.000000 14 C 4.235465 3.204168 1.543205 0.000000 15 C 3.946000 3.584752 2.540372 1.564184 0.000000 16 C 4.032833 3.690739 3.547439 2.562197 1.394286 17 C 4.415669 4.629490 4.677458 3.829813 2.393156 18 C 4.784417 5.403031 5.065832 4.356965 2.793207 19 C 4.652122 5.274693 4.383106 3.827464 2.389577 20 C 4.227515 4.443643 3.127819 2.572951 1.390453 21 C 5.578419 4.615340 2.512274 1.468148 2.417806 22 C 6.774744 5.536238 3.601811 2.560508 3.595233 23 C 8.823646 7.255634 5.675918 4.728210 5.817803 24 C 8.984586 7.655053 5.721454 4.781719 5.731389 25 C 10.335490 9.078789 7.037534 6.144288 6.998078 26 C 11.466148 10.066754 8.153677 7.278967 8.208606 27 C 12.719273 11.384086 9.385875 8.532779 9.397418 28 C 12.954616 11.803971 9.644383 8.811689 9.543329 29 C 11.970581 10.979551 8.725800 7.905510 8.529392 30 C 10.633722 9.609338 7.388244 6.536257 7.203714 31 C 14.321684 13.210526 11.014820 10.203598 10.893911 32 H 1.076961 3.122900 4.434997 5.180981 4.681389 33 H 3.140703 1.076092 2.846670 3.324612 4.000287 34 H 4.231378 3.466380 3.773980 2.785542 2.171341 35 H 5.560257 6.352306 6.136995 5.434889 3.870755 36 H 5.824827 5.205237 2.914407 2.183644 2.663468 37 H 9.669718 7.991270 6.587561 5.672430 6.775447 38 H 11.460893 9.914816 8.191442 7.325382 8.349410 39 H 13.600392 12.179952 10.264109 9.420148 10.329717 40 H 12.338940 11.504195 9.175847 8.395583 8.896364 41 H 9.903653 9.042912 6.749794 5.919402 6.462316 42 H 3.734295 3.332946 1.083690 2.171624 2.845809 43 H 4.123938 2.792817 1.088665 2.146248 3.470460 16 17 18 19 20 16 C 0.000000 17 C 1.383310 0.000000 18 C 2.426482 1.395448 0.000000 19 C 2.759681 2.366145 1.371201 0.000000 20 C 2.397736 2.736218 2.386541 1.359446 0.000000 21 C 3.540833 4.678688 4.977027 4.245022 2.979379 22 C 4.473059 5.648783 6.066834 5.449531 4.267757 23 C 6.404286 7.597770 8.193648 7.742132 6.632920 24 C 6.512193 7.601973 7.967183 7.351342 6.275349 25 C 7.810374 8.811015 9.054413 8.380678 7.380078 26 C 8.933287 9.969875 10.305758 9.698994 8.690910 27 C 10.152136 11.125860 11.369922 10.721640 9.768474 28 C 10.383616 11.256084 11.329389 10.592135 9.718053 29 C 9.440674 10.249135 10.208569 9.403234 8.569430 30 C 8.119724 8.985828 9.014587 8.225501 7.324304 31 C 11.740272 12.564580 12.575814 11.820779 10.998163 32 H 4.669410 4.760350 4.955191 4.908465 4.749287 33 H 4.030089 5.121728 6.053374 5.979617 5.062418 34 H 1.079083 2.122884 3.389411 3.836937 3.391439 35 H 3.388725 2.140863 1.084341 2.166715 3.382492 36 H 3.945168 4.866442 4.855418 3.892390 2.678675 37 H 7.255103 8.452088 9.126440 8.746791 7.656119 38 H 8.979688 10.084491 10.558366 10.036240 8.987172 39 H 11.034363 12.032049 12.335818 11.728263 10.764645 40 H 9.852188 10.562724 10.381667 9.516115 8.771368 41 H 7.449070 8.247390 8.163679 7.304019 6.439648 42 H 4.059262 5.010420 5.103139 4.174828 2.929775 43 H 4.390571 5.616339 6.103954 5.444452 4.158364 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528871 2.222552 1.391838 0.000000 25 C 4.799126 3.597816 2.543467 1.468330 0.000000 26 C 6.016199 4.722807 3.012889 2.501912 1.397070 27 C 7.208571 5.974937 4.393441 3.767797 2.414685 28 C 7.398795 6.315916 5.202839 4.256126 2.788013 29 C 6.452585 5.530401 4.951986 3.747578 2.414446 30 C 5.090875 4.149331 3.778598 2.472139 1.397583 31 C 8.775988 7.727931 6.605947 5.684294 4.216197 32 H 6.481392 7.726623 9.834148 9.943769 11.270068 33 H 4.655815 5.336230 6.751366 7.325993 8.775401 34 H 3.866866 4.577433 6.214211 6.551292 7.915569 35 H 6.000091 7.045655 9.116469 8.856273 9.879333 36 H 1.080461 2.085986 4.456897 3.866961 4.915662 37 H 4.838149 3.485322 1.076911 2.222891 2.928424 38 H 6.198241 4.836654 2.707413 2.735018 2.157356 39 H 8.142840 6.863275 5.048405 4.641831 3.395249 40 H 6.929791 6.168645 5.893705 4.613159 3.395267 41 H 4.454856 3.753323 4.045625 2.656776 2.139391 42 H 2.697126 3.900280 6.114686 5.922965 7.113055 43 H 2.834333 3.580180 5.324714 5.508402 6.828217 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410030 2.783085 2.404537 1.381777 0.000000 31 C 3.709031 2.445899 1.428186 2.448437 3.710811 32 H 12.434873 13.667864 13.848549 12.817820 11.498636 33 H 9.651488 11.000022 11.537634 10.821974 9.449326 34 H 8.924720 10.199759 10.571695 9.741348 8.399655 35 H 11.126790 12.143126 12.047315 10.909647 9.772371 36 H 6.239833 7.305651 7.291450 6.199200 4.905434 37 H 2.879744 4.209576 5.252766 5.286082 4.298057 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142192 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080219 2.142013 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309934 9.456510 9.568505 8.553206 7.270804 43 H 7.830632 9.082732 9.447299 8.639499 7.314694 31 32 33 34 35 31 C 0.000000 32 H 15.198843 0.000000 33 H 12.957102 4.151606 0.000000 34 H 11.955834 4.951255 3.554363 0.000000 35 H 13.248851 5.565129 7.021595 4.255026 0.000000 36 H 8.605693 6.627200 5.419543 4.505892 5.824201 37 H 6.583612 10.697590 7.382850 6.956853 10.032583 38 H 4.569308 12.464789 9.394237 8.841986 11.410059 39 H 2.663251 14.570165 11.730654 11.014647 13.110514 40 H 2.666899 13.131361 11.434388 10.253262 11.023152 41 H 4.587895 10.720760 8.992354 7.842258 8.908352 42 H 10.889399 4.572897 3.830741 4.513587 6.136966 43 H 10.822200 5.149070 2.785746 4.420442 7.181575 36 37 38 39 40 36 H 0.000000 37 H 5.531074 0.000000 38 H 6.592976 2.212060 0.000000 39 H 8.304554 4.654839 2.450001 0.000000 40 H 6.519850 6.306816 4.943204 4.287525 0.000000 41 H 4.093625 4.774363 4.283360 4.942904 2.477055 42 H 2.681755 7.088204 8.474866 10.385150 8.891467 43 H 3.388157 6.151243 7.777208 9.899538 9.171202 41 42 43 41 H 0.000000 42 H 6.533230 0.000000 43 H 6.798525 1.780626 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371163 0.0584500 0.0557223 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7157130604 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6804542950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000052 -0.000029 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3165 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000225 0.000000567 0.000000234 2 9 -0.000001035 0.000000673 -0.000000161 3 9 0.000000372 -0.000000511 -0.000000316 4 8 0.000000433 0.000000351 -0.000000014 5 1 -0.000001903 0.000000119 -0.000000010 6 7 -0.000000211 -0.000000424 -0.000000754 7 7 0.000000128 -0.000000640 0.000000118 8 7 -0.000000348 -0.000000487 -0.000000920 9 7 0.000000241 0.000000192 0.000000611 10 7 0.000001519 0.000000228 0.000000098 11 6 -0.000001532 -0.000000851 -0.000000101 12 6 -0.000001411 -0.000000276 0.000000341 13 6 0.000000224 -0.000000462 -0.000000036 14 6 -0.000002164 -0.000000333 -0.000000247 15 6 0.000000493 0.000000028 -0.000000100 16 6 -0.000000419 0.000000409 -0.000000197 17 6 0.000000012 0.000001800 0.000000934 18 6 -0.000000060 0.000000166 0.000000055 19 6 0.000000132 0.000000046 0.000000253 20 6 0.000000758 0.000000251 0.000000481 21 6 0.000000437 -0.000000428 0.000000081 22 6 0.000000153 -0.000000792 -0.000000749 23 6 -0.000000707 -0.000000321 -0.000000736 24 6 0.000000281 0.000000468 0.000000295 25 6 0.000000475 0.000000343 -0.000000002 26 6 0.000000134 0.000000252 0.000000091 27 6 0.000000544 0.000000526 0.000000113 28 6 0.000001050 -0.000000087 -0.000000225 29 6 0.000001009 0.000000037 0.000000551 30 6 0.000000970 -0.000000155 0.000000048 31 6 0.000001213 0.000000498 0.000000814 32 1 -0.000000496 -0.000000545 -0.000000470 33 1 -0.000001165 -0.000000831 -0.000000471 34 1 -0.000000804 0.000000386 0.000000033 35 1 0.000000160 0.000001056 0.000000252 36 1 0.000000099 -0.000000064 0.000000121 37 1 -0.000000594 -0.000000187 0.000000068 38 1 -0.000000111 -0.000000164 -0.000000080 39 1 0.000000382 0.000000088 0.000000263 40 1 0.000001426 0.000000338 0.000000330 41 1 0.000000943 0.000000205 0.000000063 42 1 -0.000000041 -0.000000427 -0.000000285 43 1 -0.000000361 -0.000001041 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002164 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001112 RMS 0.000000209 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -5.41D-11 DEPred=-8.55D-11 R= 6.33D-01 Trust test= 6.33D-01 RLast= 1.91D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00140 0.00440 0.00600 0.00863 0.01175 Eigenvalues --- 0.01255 0.01533 0.01590 0.01696 0.01838 Eigenvalues --- 0.01862 0.01884 0.02077 0.02088 0.02112 Eigenvalues --- 0.02120 0.02125 0.02182 0.02188 0.02225 Eigenvalues --- 0.02226 0.02243 0.02252 0.02259 0.02293 Eigenvalues --- 0.02313 0.02357 0.02411 0.02443 0.02534 Eigenvalues --- 0.02565 0.02571 0.03296 0.04018 0.05471 Eigenvalues --- 0.05591 0.06335 0.06439 0.07088 0.07769 Eigenvalues --- 0.08085 0.08290 0.09343 0.12772 0.13339 Eigenvalues --- 0.15714 0.15835 0.15899 0.15978 0.15991 Eigenvalues --- 0.16005 0.16007 0.16013 0.16068 0.16110 Eigenvalues --- 0.16355 0.17806 0.20950 0.22022 0.22119 Eigenvalues --- 0.22799 0.22966 0.23549 0.23666 0.23768 Eigenvalues --- 0.23919 0.24562 0.24831 0.24860 0.24968 Eigenvalues --- 0.25075 0.25205 0.25858 0.26051 0.26397 Eigenvalues --- 0.27796 0.31177 0.32917 0.34369 0.34685 Eigenvalues --- 0.34920 0.35450 0.35515 0.35795 0.35868 Eigenvalues --- 0.35886 0.35932 0.35984 0.36033 0.36170 Eigenvalues --- 0.36418 0.36596 0.37476 0.38077 0.40040 Eigenvalues --- 0.41150 0.41390 0.41890 0.42346 0.42959 Eigenvalues --- 0.43982 0.44876 0.45314 0.46123 0.46448 Eigenvalues --- 0.47039 0.47291 0.47419 0.47727 0.49522 Eigenvalues --- 0.49963 0.51572 0.52270 0.52623 0.53077 Eigenvalues --- 0.54289 0.54693 0.56315 0.56884 0.57756 Eigenvalues --- 0.61353 0.67940 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.76594463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39632563D-03 Quartic linear search produced a step of -0.25258. Iteration 1 RMS(Cart)= 0.00005109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19713 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53576 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R8 2.48554 0.00000 -0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 0.00000 -0.00000 2.71646 R13 2.52317 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95588 -0.00000 0.00000 -0.00000 -0.00000 2.95588 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62758 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 -0.00000 0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 -0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R33 2.63019 0.00000 0.00000 0.00000 0.00000 2.63019 R34 2.03507 0.00000 -0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 -0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 -0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 -0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 -0.00000 0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 -0.00000 0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 -0.00000 -0.00000 -0.00000 1.95935 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 -0.00000 0.00000 0.00000 2.12092 A12 1.92541 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 -0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 -0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 0.00000 -0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83265 0.00000 0.00000 -0.00000 -0.00000 1.83265 A22 1.94153 -0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 -0.00000 -0.00000 -0.00000 1.91417 A25 1.97319 -0.00000 -0.00000 -0.00001 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0.00000 -0.00000 0.00000 0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 -0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 -0.00000 0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 0.00000 -0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 -0.00000 0.00000 -0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 0.00000 2.09210 A54 2.19113 0.00000 -0.00000 0.00000 -0.00000 2.19113 A55 2.12289 0.00000 -0.00000 -0.00000 -0.00000 2.12289 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 -0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 -0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 -0.00000 0.00000 -0.00000 2.09094 A64 2.09450 0.00000 -0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 -0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 -0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 0.00000 -0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 0.00000 2.10321 A73 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00001 -0.00288 D2 3.08711 0.00000 0.00000 0.00000 0.00001 3.08712 D3 -0.00311 -0.00000 -0.00000 -0.00000 -0.00001 -0.00312 D4 3.12898 -0.00000 -0.00000 -0.00000 -0.00001 3.12898 D5 -2.86824 -0.00000 0.00000 -0.00002 -0.00001 -2.86826 D6 -0.79892 -0.00000 0.00000 -0.00002 -0.00002 -0.79894 D7 1.26450 0.00000 0.00000 -0.00001 -0.00000 1.26449 D8 0.00418 0.00000 0.00000 0.00000 0.00001 0.00418 D9 3.13883 -0.00000 -0.00000 0.00000 0.00000 3.13883 D10 -0.01344 -0.00000 -0.00000 -0.00000 -0.00000 -0.01344 D11 3.12943 -0.00000 -0.00000 -0.00000 -0.00000 3.12943 D12 -0.01462 0.00000 0.00000 -0.00000 0.00000 -0.01462 D13 -3.02474 0.00000 0.00000 -0.00000 0.00000 -3.02474 D14 0.00647 -0.00000 -0.00000 -0.00000 -0.00000 0.00647 D15 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D16 0.01861 0.00000 0.00000 0.00000 0.00000 0.01861 D17 -3.12419 -0.00000 -0.00000 0.00000 -0.00000 -3.12419 D18 3.01355 0.00000 -0.00000 0.00000 0.00000 3.01355 D19 -0.12925 -0.00000 -0.00000 0.00000 -0.00000 -0.12925 D20 1.73794 -0.00000 -0.00000 0.00000 -0.00000 1.73793 D21 -0.36814 0.00000 -0.00000 0.00001 0.00000 -0.36813 D22 -2.46106 -0.00000 -0.00001 0.00001 0.00000 -2.46106 D23 -1.24345 -0.00000 -0.00000 0.00000 0.00000 -1.24345 D24 2.93366 0.00000 -0.00000 0.00000 0.00000 2.93367 D25 0.84073 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0.00000 -0.00001 -0.00000 0.07647 D62 -3.13458 0.00000 0.00000 -0.00000 0.00000 -3.13457 D63 -3.10332 0.00000 -0.00000 0.00000 -0.00000 -3.10332 D64 0.11111 -0.00000 -0.00000 -0.00000 -0.00001 0.11110 D65 0.10859 -0.00000 -0.00000 -0.00000 -0.00001 0.10858 D66 -2.96017 -0.00000 -0.00000 -0.00001 -0.00001 -2.96018 D67 -0.04682 0.00000 0.00000 0.00000 0.00000 -0.04682 D68 3.01831 0.00000 0.00000 0.00001 0.00001 3.01832 D69 3.02758 -0.00000 -0.00000 0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 -0.00000 0.00000 0.00000 -0.05221 D71 0.09400 -0.00000 0.00000 -0.00002 -0.00002 0.09398 D72 -3.10358 -0.00000 0.00000 -0.00002 -0.00002 -3.10360 D73 -3.07182 0.00000 0.00000 -0.00001 -0.00001 -3.07183 D74 0.01379 -0.00000 -0.00000 -0.00001 -0.00001 0.01378 D75 0.00869 0.00000 0.00000 0.00000 0.00001 0.00870 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12252 -0.00000 0.00000 0.00000 0.00001 -3.12251 D78 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D79 -3.05509 -0.00000 0.00002 0.00003 0.00005 -3.05503 D80 0.08607 -0.00000 0.00002 0.00003 0.00005 0.08612 D81 0.09930 -0.00000 0.00002 0.00003 0.00006 0.09936 D82 -3.04272 -0.00000 0.00002 0.00003 0.00006 -3.04267 D83 -3.13838 -0.00000 0.00000 -0.00000 0.00000 -3.13838 D84 0.01112 -0.00000 0.00000 0.00000 0.00000 0.01113 D85 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D86 -3.13004 -0.00000 0.00000 0.00000 0.00001 -3.13003 D87 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13861 D88 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D89 -0.00341 0.00000 -0.00000 -0.00000 -0.00000 -0.00341 D90 3.13923 0.00000 -0.00000 -0.00000 -0.00000 3.13923 D91 -0.00131 0.00000 -0.00000 0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13251 0.00000 -0.00000 -0.00000 -0.00000 3.13251 D94 -0.00634 0.00000 -0.00000 -0.00000 -0.00000 -0.00635 D95 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 -0.00000 -0.00000 -0.00000 3.13756 D98 -0.00271 0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00061 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.881593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229488 5.328489 7.763821 2 9 0 -0.197875 7.355308 1.466974 3 9 0 3.060055 10.104013 4.835247 4 8 0 2.796907 5.893043 5.092810 5 1 0 1.849059 5.717091 5.063912 6 7 0 4.816634 6.251615 1.482600 7 7 0 4.790291 8.247100 2.541855 8 7 0 4.713045 7.232766 3.431479 9 7 0 1.925722 7.700852 8.772242 10 7 0 -0.170331 9.202914 15.904701 11 6 0 4.854864 7.605690 1.393725 12 6 0 4.716519 6.055215 2.779287 13 6 0 4.480704 7.502084 4.824268 14 6 0 2.996188 7.285814 5.186107 15 6 0 2.089149 8.057268 4.171807 16 6 0 1.295010 7.348559 3.271191 17 6 0 0.562154 8.047860 2.329147 18 6 0 0.533581 9.442898 2.311096 19 6 0 1.361857 10.105913 3.179752 20 6 0 2.146626 9.442795 4.069979 21 6 0 2.645245 7.810098 6.511786 22 6 0 2.261053 7.093772 7.631284 23 6 0 1.761856 5.489023 9.381810 24 6 0 1.653989 6.826242 9.752520 25 6 0 1.265325 7.314886 11.081489 26 6 0 1.073527 6.442508 12.155721 27 6 0 0.704047 6.924055 13.397287 28 6 0 0.521488 8.297126 13.582473 29 6 0 0.714043 9.178098 12.514695 30 6 0 1.083155 8.686664 11.277134 31 6 0 0.139676 8.798052 14.864272 32 1 0 4.938606 8.132749 0.458288 33 1 0 4.646363 5.110342 3.289452 34 1 0 1.286992 6.270108 3.235153 35 1 0 -0.182600 9.943284 1.668838 36 1 0 2.664661 8.883012 6.637780 37 1 0 1.578434 4.616991 9.986504 38 1 0 1.218791 5.378723 12.031907 39 1 0 0.557992 6.246554 14.225701 40 1 0 0.572554 10.238806 12.662184 41 1 0 1.234784 9.356919 10.444183 42 1 0 4.767025 8.530519 5.010619 43 1 0 5.078347 6.830188 5.437920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046301 0.000000 3 F 5.663216 5.432747 0.000000 4 O 2.788366 4.924797 4.227038 0.000000 5 H 2.754132 4.451029 4.556740 0.964474 0.000000 6 N 6.855598 5.134559 5.400628 4.152287 4.681668 7 N 6.507299 5.180006 3.420744 4.002817 4.627371 8 N 5.344484 5.290693 3.598194 2.868181 3.628294 9 N 2.595630 7.615511 4.749928 4.191105 4.206293 10 N 9.329750 14.555492 11.566338 11.690027 11.565103 11 C 7.256471 5.059470 4.615954 4.566353 5.106070 12 C 5.617742 5.250112 4.833592 3.010581 3.681869 13 C 4.293421 5.760388 2.964522 2.344419 3.188916 14 C 3.326193 4.902940 2.840674 1.410045 1.947236 15 C 4.513147 3.611003 2.360503 2.456224 2.515934 16 C 5.013746 2.341784 3.626869 2.773539 2.486464 17 C 6.301640 1.341870 4.092409 4.156344 3.816746 18 C 7.038229 2.367615 3.632008 5.045994 4.815612 19 C 6.677594 3.596136 2.371612 4.844320 4.800957 20 C 5.529815 4.077980 1.362790 3.750972 3.867469 21 C 2.810486 5.808639 2.871392 2.389894 2.666633 22 C 1.770533 6.641795 4.185424 2.858801 2.942174 23 C 1.691845 8.364699 6.607169 4.430585 4.324797 24 C 2.555267 8.506443 6.074568 4.887742 4.821962 25 C 3.985261 9.725301 7.072187 6.342843 6.253394 26 C 4.676117 10.802729 8.422722 7.290861 7.170874 27 C 6.050516 11.972126 9.432467 8.625972 8.497821 28 C 6.751799 12.173324 9.285641 9.112164 8.999162 29 C 6.299751 11.234157 8.083007 8.379396 8.293431 30 C 4.993474 9.982623 6.885849 6.999080 6.928860 31 C 8.174447 13.478985 10.526894 10.534772 10.414479 32 H 8.280942 5.292004 5.154863 5.575119 6.049172 33 H 5.090074 5.641626 5.462838 2.699113 3.367753 34 H 4.720569 2.551264 4.516955 2.423409 1.991508 35 H 8.016440 2.595881 4.535062 6.083214 5.789203 36 H 3.753929 6.104525 2.212759 3.368136 3.628405 37 H 2.422895 9.123379 7.670596 5.202040 5.051274 38 H 4.386410 10.841201 8.804006 7.134847 7.004619 39 H 6.737405 12.829098 10.455664 9.409963 9.267446 40 H 7.130961 11.586235 8.213816 9.007154 8.933595 41 H 4.939841 9.308557 5.945580 6.563220 6.524799 42 H 4.926684 6.211986 2.328171 3.293084 4.053732 43 H 3.972519 6.624400 3.892897 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974744 6.879090 6.042518 0.000000 10 N 15.542747 14.285903 13.539206 7.584299 0.000000 11 C 1.357527 1.316730 2.076446 7.939235 15.439305 12 C 1.315292 2.205942 1.346103 6.812649 14.354993 13 C 3.583751 2.420807 1.437490 4.706797 12.136760 14 C 4.254357 3.336907 2.455429 3.765437 11.339770 15 C 4.234547 3.160530 2.848283 4.617115 12.003273 16 C 4.099290 3.681888 3.423749 5.548286 12.852682 17 C 4.695076 4.238170 4.371431 6.594939 13.644280 18 C 5.405112 4.427501 4.858792 6.835144 13.613934 19 C 5.447148 3.951741 4.421402 6.113772 12.848632 20 C 4.899704 3.279301 3.446508 5.019407 12.061778 21 C 5.695306 4.533492 3.754650 2.374724 9.904255 22 C 6.711672 5.799096 4.865177 1.335207 8.877473 23 C 8.503572 7.972666 6.867066 2.300133 7.750770 24 C 8.872660 7.990552 7.034106 1.341539 6.842956 25 C 10.289850 9.285460 8.391434 2.432636 5.374861 26 C 11.312064 10.464097 9.485937 3.709123 4.818909 27 C 12.622414 11.674257 10.746381 4.846333 3.499266 28 C 13.001513 11.837248 11.033798 5.046359 2.586853 29 C 12.128589 10.813885 10.113414 4.201949 3.503552 30 C 10.761097 9.499536 8.766083 2.820678 4.822045 31 C 14.402341 13.182327 12.412678 6.442564 1.158667 32 H 2.145404 2.091966 3.114597 8.853578 16.304545 33 H 2.143877 3.227827 2.128215 6.646324 14.110075 34 H 3.940833 4.081944 3.564140 5.754508 13.085969 35 H 6.217350 5.326241 5.866954 7.741568 14.255108 36 H 6.175040 4.658250 4.147234 2.549404 9.696151 37 H 9.245232 8.883497 7.722461 3.332452 7.688558 38 H 11.180085 10.537756 9.466501 4.064167 5.617172 39 H 13.435872 12.586771 11.608285 5.807398 3.477005 40 H 12.605277 11.143486 10.553950 4.837760 3.484088 41 H 10.138172 8.736139 8.111001 2.452618 5.640508 42 H 4.200331 2.485088 2.044691 4.786560 11.979592 43 H 4.005970 3.236945 2.078779 4.670632 11.947048 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452443 2.516146 0.000000 14 C 4.235465 3.204168 1.543207 0.000000 15 C 3.945991 3.584745 2.540368 1.564182 0.000000 16 C 4.032810 3.690722 3.547430 2.562195 1.394286 17 C 4.415641 4.629471 4.677449 3.829812 2.393156 18 C 4.784390 5.403015 5.065824 4.356964 2.793208 19 C 4.652107 5.274683 4.383099 3.827461 2.389576 20 C 4.227510 4.443640 3.127815 2.572949 1.390453 21 C 5.578418 4.615337 2.512269 1.468148 2.417816 22 C 6.774738 5.536226 3.601792 2.560507 3.595255 23 C 8.823632 7.255613 5.675891 4.728208 5.817829 24 C 8.984576 7.655034 5.721428 4.781718 5.731418 25 C 10.335480 9.078770 7.037508 6.144287 6.998109 26 C 11.466127 10.066722 8.153634 7.278963 8.208643 27 C 12.719254 11.384057 9.385836 8.532776 9.397456 28 C 12.954606 11.803952 9.644358 8.811689 9.543361 29 C 11.970583 10.979544 8.725790 7.905512 8.529417 30 C 10.633723 9.609332 7.388236 6.536259 7.203737 31 C 14.321675 13.210508 11.014796 10.203598 10.893944 32 H 1.076961 3.122900 4.434997 5.180981 4.681381 33 H 3.140703 1.076092 2.846671 3.324614 4.000283 34 H 4.231354 3.466359 3.773970 2.785540 2.171340 35 H 5.560223 6.352286 6.136986 5.434889 3.870756 36 H 5.824831 5.205240 2.914412 2.183645 2.663474 37 H 9.669704 7.991248 6.587534 5.672429 6.775473 38 H 11.460861 9.914773 8.191385 7.325375 8.349449 39 H 13.600366 12.179915 10.264061 9.420144 10.329758 40 H 12.338949 11.504196 9.175849 8.395588 8.896386 41 H 9.903664 9.042917 6.749803 5.919407 6.462332 42 H 3.734293 3.332945 1.083690 2.171624 2.845802 43 H 4.123938 2.792818 1.088665 2.146250 3.470457 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759680 2.366143 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359446 0.000000 21 C 3.540848 4.678703 4.977043 4.245032 2.979385 22 C 4.473094 5.648823 6.066874 5.449559 4.267774 23 C 6.404333 7.597828 8.193704 7.742171 6.632941 24 C 6.512243 7.602035 7.967246 7.351386 6.275374 25 C 7.810427 8.811084 9.054484 8.380729 7.380106 26 C 8.933356 9.969966 10.305849 9.699056 8.690943 27 C 10.152205 11.125952 11.370017 10.721706 9.768509 28 C 10.383673 11.256161 11.329470 10.592193 9.718085 29 C 9.440715 10.249190 10.208630 9.403280 8.569457 30 C 8.119761 8.985877 9.014641 8.225542 7.324328 31 C 11.740330 12.564659 12.575899 11.820840 10.998196 32 H 4.669387 4.760320 4.955163 4.908449 4.749283 33 H 4.030076 5.121715 6.053363 5.979610 5.062416 34 H 1.079083 2.122885 3.389411 3.836936 3.391438 35 H 3.388726 2.140863 1.084341 2.166716 3.382493 36 H 3.945176 4.866450 4.855427 3.892396 2.678678 37 H 7.255151 8.452148 9.126499 8.746831 7.656141 38 H 8.979767 10.084594 10.558466 10.036307 8.987205 39 H 11.034441 12.032154 12.335924 11.728335 10.764683 40 H 9.852219 10.562765 10.381716 9.516154 8.771392 41 H 7.449090 8.247416 8.163711 7.304047 6.439666 42 H 4.059252 5.010408 5.103127 4.174818 2.929767 43 H 4.390564 5.616333 6.103948 5.444446 4.158361 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528870 2.222552 1.391839 0.000000 25 C 4.799126 3.597816 2.543467 1.468330 0.000000 26 C 6.016195 4.722805 3.012891 2.501912 1.397069 27 C 7.208569 5.974936 4.393442 3.767796 2.414685 28 C 7.398795 6.315916 5.202838 4.256125 2.788012 29 C 6.452587 5.530403 4.951985 3.747577 2.414446 30 C 5.090878 4.149333 3.778597 2.472138 1.397583 31 C 8.775988 7.727931 6.605947 5.684293 4.216197 32 H 6.481392 7.726619 9.834138 9.943763 11.270062 33 H 4.655813 5.336217 6.751341 7.325972 8.775379 34 H 3.866878 4.577465 6.214256 6.551339 7.915619 35 H 6.000110 7.045702 9.116539 8.856349 9.879421 36 H 1.080461 2.085985 4.456896 3.866959 4.915660 37 H 4.838149 3.485322 1.076911 2.222891 2.928423 38 H 6.198234 4.836650 2.707416 2.735016 2.157356 39 H 8.142836 6.863273 5.048407 4.641831 3.395249 40 H 6.929796 6.168648 5.893702 4.613159 3.395267 41 H 4.454863 3.753326 4.045623 2.656776 2.139391 42 H 2.697120 3.900260 6.114659 5.922937 7.113026 43 H 2.834324 3.580149 5.324669 5.508358 6.828172 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410030 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445899 1.428186 2.448437 3.710812 32 H 12.434858 13.667851 13.848545 12.817825 11.498641 33 H 9.651453 10.999989 11.537612 10.821963 9.449317 34 H 8.924787 10.199826 10.571747 9.741385 8.399687 35 H 11.126904 12.143245 12.047418 10.909725 9.772440 36 H 6.239827 7.305646 7.291448 6.199203 4.905438 37 H 2.879747 4.209577 5.252763 5.286077 4.298053 38 H 1.080772 2.125388 3.377508 3.863043 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309886 9.456465 9.568477 8.553197 7.270797 43 H 7.830563 9.082667 9.447254 8.639477 7.314675 31 32 33 34 35 31 C 0.000000 32 H 15.198840 0.000000 33 H 12.957079 4.151607 0.000000 34 H 11.955887 4.951232 3.554347 0.000000 35 H 13.248958 5.565090 7.021581 4.255028 0.000000 36 H 8.605692 6.627205 5.419546 4.505897 5.824213 37 H 6.583610 10.697580 7.382824 6.956901 10.032657 38 H 4.569309 12.464764 9.394190 8.842065 11.410185 39 H 2.663251 14.570146 11.730613 11.014723 13.110648 40 H 2.666898 13.131374 11.434385 10.253287 11.023214 41 H 4.587896 10.720773 8.992356 7.842272 8.908393 42 H 10.889372 4.572896 3.830742 4.513576 6.136952 43 H 10.822156 5.149071 2.785748 4.420435 7.181567 36 37 38 39 40 36 H 0.000000 37 H 5.531074 0.000000 38 H 6.592965 2.212070 0.000000 39 H 8.304547 4.654843 2.450003 0.000000 40 H 6.519857 6.306810 4.943204 4.287525 0.000000 41 H 4.093634 4.774357 4.283360 4.942904 2.477055 42 H 2.681760 7.088177 8.474803 10.385095 8.891473 43 H 3.388160 6.151198 7.777119 9.899460 9.171196 41 42 43 41 H 0.000000 42 H 6.533244 0.000000 43 H 6.798530 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371184 0.0584498 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7152343152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6799755311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000054 0.000032 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2919 936. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3260 3154. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000678 0.000000258 -0.000000094 2 9 -0.000000875 0.000000822 0.000000095 3 9 0.000000402 -0.000000220 -0.000000117 4 8 -0.000000236 0.000000172 -0.000000095 5 1 -0.000001294 0.000000148 -0.000000086 6 7 -0.000000990 -0.000000489 -0.000000578 7 7 -0.000000104 -0.000000575 -0.000000033 8 7 -0.000000467 -0.000000453 -0.000000569 9 7 0.000000011 0.000000105 0.000000403 10 7 0.000001499 0.000000288 0.000000230 11 6 -0.000000812 -0.000000885 -0.000000200 12 6 -0.000000834 -0.000000476 -0.000000109 13 6 0.000000071 -0.000000417 -0.000000203 14 6 -0.000001226 -0.000000316 -0.000000332 15 6 0.000000128 -0.000000010 0.000000033 16 6 -0.000000512 0.000000344 0.000000093 17 6 -0.000000095 0.000001193 0.000000494 18 6 0.000000011 0.000000557 0.000000131 19 6 0.000000194 0.000000185 0.000000278 20 6 0.000000483 0.000000296 0.000000138 21 6 0.000000207 -0.000000093 0.000000212 22 6 0.000000231 -0.000000582 -0.000000394 23 6 -0.000000248 -0.000000135 -0.000000094 24 6 0.000000095 0.000000208 -0.000000024 25 6 0.000000421 0.000000147 0.000000034 26 6 0.000000131 0.000000191 0.000000114 27 6 0.000000554 0.000000148 0.000000034 28 6 0.000000971 0.000000155 0.000000055 29 6 0.000001118 0.000000124 0.000000276 30 6 0.000000955 0.000000077 0.000000163 31 6 0.000001252 0.000000357 0.000000575 32 1 -0.000000556 -0.000000563 -0.000000328 33 1 -0.000001149 -0.000000682 -0.000000472 34 1 -0.000000787 0.000000372 0.000000017 35 1 0.000000156 0.000000994 0.000000347 36 1 0.000000248 -0.000000145 0.000000057 37 1 -0.000000535 -0.000000001 -0.000000030 38 1 -0.000000149 -0.000000009 -0.000000034 39 1 0.000000387 0.000000131 0.000000191 40 1 0.000001445 0.000000291 0.000000321 41 1 0.000000940 0.000000143 0.000000154 42 1 0.000000056 -0.000000706 -0.000000261 43 1 -0.000000415 -0.000000950 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000101 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= -3.00D-11 DEPred=-3.88D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.40D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00121 0.00430 0.00599 0.00833 0.01182 Eigenvalues --- 0.01251 0.01534 0.01588 0.01697 0.01837 Eigenvalues --- 0.01847 0.01875 0.02070 0.02079 0.02109 Eigenvalues --- 0.02120 0.02123 0.02182 0.02188 0.02225 Eigenvalues --- 0.02226 0.02245 0.02253 0.02259 0.02299 Eigenvalues --- 0.02331 0.02359 0.02397 0.02448 0.02534 Eigenvalues --- 0.02563 0.02571 0.03323 0.04028 0.05471 Eigenvalues --- 0.05594 0.06363 0.06430 0.07050 0.07713 Eigenvalues --- 0.08091 0.08286 0.09346 0.12771 0.13326 Eigenvalues --- 0.15722 0.15841 0.15908 0.15980 0.15988 Eigenvalues --- 0.16005 0.16006 0.16013 0.16074 0.16129 Eigenvalues --- 0.16324 0.17747 0.20638 0.22034 0.22178 Eigenvalues --- 0.22800 0.22967 0.23536 0.23662 0.23748 Eigenvalues --- 0.23898 0.24646 0.24827 0.24871 0.24957 Eigenvalues --- 0.25083 0.25259 0.25854 0.26065 0.26382 Eigenvalues --- 0.27699 0.31408 0.32949 0.34292 0.34712 Eigenvalues --- 0.34916 0.35453 0.35545 0.35799 0.35872 Eigenvalues --- 0.35888 0.35927 0.35986 0.36034 0.36157 Eigenvalues --- 0.36416 0.36575 0.37442 0.38273 0.40098 Eigenvalues --- 0.41193 0.41454 0.42109 0.42361 0.42970 Eigenvalues --- 0.44036 0.44881 0.45289 0.46126 0.46372 Eigenvalues --- 0.47013 0.47282 0.47471 0.47664 0.49522 Eigenvalues --- 0.50010 0.51566 0.52290 0.52621 0.53137 Eigenvalues --- 0.54323 0.54706 0.56001 0.56823 0.57099 Eigenvalues --- 0.61593 0.68003 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.23491732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21212399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52317 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95588 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62758 R25 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04178 R33 2.63019 0.00000 0.00000 -0.00000 -0.00000 2.63019 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 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A8 1.95935 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83265 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97319 -0.00000 0.00000 0.00000 0.00000 1.97319 A26 1.84501 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19113 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00288 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12898 0.00000 0.00000 0.00001 0.00001 3.12899 D5 -2.86826 -0.00000 0.00000 -0.00001 -0.00001 -2.86826 D6 -0.79894 -0.00000 0.00000 -0.00001 -0.00001 -0.79895 D7 1.26449 0.00000 0.00000 -0.00001 -0.00001 1.26448 D8 0.00418 0.00000 0.00000 -0.00000 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0.00831 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 1.21001 -0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 0.00000 0.00000 -2.93175 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19990 0.00000 0.00000 -0.00000 -0.00000 1.19990 D35 -0.85420 -0.00000 0.00000 0.00000 0.00000 -0.85420 D36 -0.89459 0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 0.00000 0.00000 1.24683 D39 -0.07269 -0.00000 0.00000 0.00000 0.00000 -0.07268 D40 -3.11432 -0.00000 0.00000 0.00000 0.00000 -3.11432 D41 1.94696 0.00000 0.00000 0.00000 0.00000 1.94696 D42 -1.09467 0.00000 0.00000 0.00000 0.00000 -1.09467 D43 -2.20374 -0.00000 0.00000 0.00000 0.00000 -2.20374 D44 1.03781 -0.00000 0.00000 0.00000 0.00000 1.03781 D45 0.08899 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0.00000 0.00000 -3.10332 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11111 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10859 D66 -2.96018 -0.00000 0.00000 0.00001 0.00001 -2.96017 D67 -0.04682 0.00000 0.00000 -0.00000 -0.00000 -0.04682 D68 3.01832 0.00000 0.00000 -0.00000 -0.00000 3.01832 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09398 -0.00000 0.00000 0.00000 0.00000 0.09398 D72 -3.10360 -0.00000 0.00000 0.00000 0.00000 -3.10359 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07182 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00870 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12251 -0.00000 0.00000 -0.00001 -0.00001 -3.12253 D78 0.00687 -0.00000 0.00000 -0.00001 -0.00001 0.00686 D79 -3.05503 -0.00000 0.00000 -0.00010 -0.00010 -3.05513 D80 0.08612 -0.00000 0.00000 -0.00010 -0.00010 0.08602 D81 0.09936 -0.00000 0.00000 -0.00011 -0.00011 0.09926 D82 -3.04267 -0.00000 0.00000 -0.00011 -0.00011 -3.04277 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.01113 -0.00000 0.00000 -0.00001 -0.00001 0.01111 D85 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13003 -0.00000 0.00000 -0.00001 -0.00001 -3.13004 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D89 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D90 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13251 0.00000 0.00000 0.00001 0.00001 3.13252 D94 -0.00635 0.00000 0.00000 0.00001 0.00001 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13756 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.340223D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.328489 7.763828 2 9 0 -0.197888 7.355265 1.466991 3 9 0 3.060029 10.104014 4.835238 4 8 0 2.796933 5.893042 5.092814 5 1 0 1.849087 5.717078 5.063925 6 7 0 4.816647 6.251636 1.482595 7 7 0 4.790286 8.247122 2.541849 8 7 0 4.713046 7.232787 3.431473 9 7 0 1.925722 7.700851 8.772240 10 7 0 -0.170339 9.202923 15.904693 11 6 0 4.854865 7.605712 1.393719 12 6 0 4.716534 6.055236 2.779282 13 6 0 4.480707 7.502105 4.824263 14 6 0 2.996196 7.285817 5.186107 15 6 0 2.089143 8.057256 4.171810 16 6 0 1.295007 7.348536 3.271200 17 6 0 0.562138 8.047827 2.329158 18 6 0 0.533545 9.442865 2.311108 19 6 0 1.361819 10.105892 3.179756 20 6 0 2.146602 9.442785 4.069979 21 6 0 2.645246 7.810101 6.511784 22 6 0 2.261064 7.093773 7.631285 23 6 0 1.761891 5.489022 9.381816 24 6 0 1.653999 6.826240 9.752521 25 6 0 1.265327 7.314885 11.081487 26 6 0 1.073423 6.442499 12.155693 27 6 0 0.703940 6.924049 13.397258 28 6 0 0.521484 8.297130 13.582468 29 6 0 0.714143 9.178109 12.514715 30 6 0 1.083257 8.686673 11.277155 31 6 0 0.139669 8.798058 14.864266 32 1 0 4.938602 8.132771 0.458282 33 1 0 4.646387 5.110363 3.289448 34 1 0 1.287000 6.270085 3.235165 35 1 0 -0.182651 9.943240 1.668857 36 1 0 2.664647 8.883015 6.637775 37 1 0 1.578493 4.616988 9.986513 38 1 0 1.218598 5.378705 12.031861 39 1 0 0.557801 6.246541 14.225651 40 1 0 0.572733 10.238826 12.662222 41 1 0 1.234965 9.356935 10.444223 42 1 0 4.767017 8.530543 5.010610 43 1 0 5.078361 6.830216 5.437914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046298 0.000000 3 F 5.663215 5.432747 0.000000 4 O 2.788366 4.924798 4.227038 0.000000 5 H 2.754126 4.451033 4.556741 0.964474 0.000000 6 N 6.855602 5.134569 5.400624 4.152290 4.681676 7 N 6.507301 5.180019 3.420742 4.002820 4.627379 8 N 5.344484 5.290696 3.598190 2.868180 3.628297 9 N 2.595630 7.615498 4.749929 4.191105 4.206284 10 N 9.329753 14.555475 11.566334 11.690028 11.565096 11 C 7.256475 5.059487 4.615951 4.566358 5.106080 12 C 5.617745 5.250117 4.833588 3.010582 3.681874 13 C 4.293420 5.760390 2.964521 2.344418 3.188916 14 C 3.326192 4.902940 2.840673 1.410046 1.947236 15 C 4.513144 3.611004 2.360503 2.456224 2.515935 16 C 5.013744 2.341783 3.626869 2.773539 2.486469 17 C 6.301636 1.341870 4.092408 4.156344 3.816750 18 C 7.038224 2.367615 3.632007 5.045994 4.815615 19 C 6.677590 3.596136 2.371612 4.844320 4.800959 20 C 5.529812 4.077980 1.362790 3.750972 3.867471 21 C 2.810486 5.808633 2.871391 2.389895 2.666629 22 C 1.770533 6.641788 4.185425 2.858802 2.942168 23 C 1.691845 8.364691 6.607169 4.430585 4.324788 24 C 2.555267 8.506431 6.074569 4.887743 4.821953 25 C 3.985262 9.725285 7.072187 6.342844 6.253385 26 C 4.676118 10.802673 8.422729 7.290862 7.170849 27 C 6.050518 11.972073 9.432472 8.625972 8.497799 28 C 6.751801 12.173307 9.285638 9.112165 8.999154 29 C 6.299753 11.234179 8.082997 8.379398 8.293438 30 C 4.993476 9.982650 6.885839 6.999081 6.928869 31 C 8.174450 13.478968 10.526890 10.534773 10.414472 32 H 8.280947 5.292026 5.154861 5.575125 6.049184 33 H 5.090075 5.641625 5.462834 2.699110 3.367753 34 H 4.720566 2.551264 4.516955 2.423410 1.991512 35 H 8.016432 2.595881 4.535062 6.083214 5.789204 36 H 3.753928 6.104517 2.212759 3.368136 3.628402 37 H 2.422893 9.123374 7.670596 5.202039 5.051267 38 H 4.386412 10.841112 8.804022 7.134849 7.004580 39 H 6.737406 12.829020 10.455673 9.409962 9.267415 40 H 7.130963 11.586284 8.213799 9.007155 8.933611 41 H 4.939843 9.308623 5.945562 6.563222 6.524823 42 H 4.926684 6.211988 2.328170 3.293084 4.053732 43 H 3.972520 6.624402 3.892896 2.490443 3.436154 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974748 6.879093 6.042520 0.000000 10 N 15.542749 14.285901 13.539206 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939238 15.439305 12 C 1.315292 2.205942 1.346103 6.812652 14.354995 13 C 3.583751 2.420807 1.437490 4.706801 12.136760 14 C 4.254359 3.336910 2.455428 3.765438 11.339768 15 C 4.234551 3.160537 2.848284 4.617108 12.003265 16 C 4.099298 3.681899 3.423752 5.548276 12.852671 17 C 4.695085 4.238183 4.371434 6.594927 13.644263 18 C 5.405122 4.427515 4.858796 6.835130 13.613912 19 C 5.447153 3.951751 4.421405 6.113762 12.848615 20 C 4.899706 3.279307 3.446508 5.019401 12.061767 21 C 5.695308 4.533494 3.754651 2.374724 9.904253 22 C 6.711676 5.799099 4.865179 1.335206 8.877472 23 C 8.503576 7.972668 6.867067 2.300133 7.750774 24 C 8.872665 7.990557 7.034109 1.341540 6.842957 25 C 10.289855 9.285463 8.391438 2.432635 5.374862 26 C 11.312082 10.464117 9.485960 3.709127 4.818909 27 C 12.622429 11.674274 10.746401 4.846336 3.499266 28 C 13.001516 11.837248 11.033799 5.046358 2.586853 29 C 12.128580 10.813868 10.113397 4.201944 3.503552 30 C 10.761088 9.499518 8.766064 2.820672 4.822046 31 C 14.402343 13.182326 12.412679 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853581 16.304543 33 H 2.143878 3.227827 2.128215 6.646327 14.110078 34 H 3.940844 4.081957 3.564144 5.754498 13.085959 35 H 6.217364 5.326258 5.866960 7.741549 14.255078 36 H 6.175041 4.658252 4.147235 2.549405 9.696147 37 H 9.245234 8.883497 7.722459 3.332453 7.688567 38 H 11.180116 10.537794 9.466545 4.064175 5.617171 39 H 13.435895 12.586798 11.608317 5.807402 3.477005 40 H 12.605259 11.143455 10.553918 4.837753 3.484088 41 H 10.138151 8.736104 8.110963 2.452608 5.640508 42 H 4.200330 2.485086 2.044690 4.786565 11.979592 43 H 4.005970 3.236943 2.078779 4.670639 11.947053 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452443 2.516146 0.000000 14 C 4.235468 3.204169 1.543206 0.000000 15 C 3.945998 3.584746 2.540368 1.564182 0.000000 16 C 4.032823 3.690726 3.547432 2.562196 1.394286 17 C 4.415657 4.629476 4.677451 3.829812 2.393157 18 C 4.784406 5.403020 5.065826 4.356964 2.793208 19 C 4.652117 5.274686 4.383101 3.827461 2.389577 20 C 4.227516 4.443640 3.127816 2.572948 1.390453 21 C 5.578420 4.615339 2.512271 1.468148 2.417812 22 C 6.774741 5.536229 3.601795 2.560507 3.595251 23 C 8.823636 7.255616 5.675892 4.728208 5.817825 24 C 8.984581 7.655039 5.721433 4.781719 5.731412 25 C 10.335483 9.078775 7.037512 6.144287 6.998102 26 C 11.466144 10.066743 8.153663 7.278968 8.208625 27 C 12.719269 11.384075 9.385860 8.532779 9.397438 28 C 12.954608 11.803956 9.644359 8.811688 9.543353 29 C 11.970571 10.979532 8.725769 7.905507 8.529420 30 C 10.633711 9.609319 7.388213 6.536253 7.203742 31 C 14.321675 13.210511 11.014797 10.203596 10.893936 32 H 1.076961 3.122901 4.434997 5.180985 4.681390 33 H 3.140703 1.076092 2.846671 3.324612 4.000280 34 H 4.231369 3.466366 3.773973 2.785540 2.171340 35 H 5.560243 6.352293 6.136989 5.434888 3.870756 36 H 5.824833 5.205242 2.914414 2.183645 2.663468 37 H 9.669705 7.991248 6.587532 5.672427 6.775470 38 H 11.460893 9.914811 8.191438 7.325386 8.349425 39 H 13.600389 12.179943 10.264099 9.420150 10.329735 40 H 12.338926 11.504174 9.175811 8.395578 8.896395 41 H 9.903640 9.042890 6.749755 5.919396 6.462349 42 H 3.734291 3.332945 1.083690 2.171624 2.845804 43 H 4.123937 2.792819 1.088665 2.146250 3.470457 16 17 18 19 20 16 C 0.000000 17 C 1.383310 0.000000 18 C 2.426482 1.395448 0.000000 19 C 2.759680 2.366143 1.371201 0.000000 20 C 2.397736 2.736218 2.386542 1.359446 0.000000 21 C 3.540843 4.678697 4.977035 4.245026 2.979381 22 C 4.473088 5.648816 6.066865 5.449552 4.267770 23 C 6.404327 7.597820 8.193694 7.742163 6.632937 24 C 6.512234 7.602023 7.967232 7.351376 6.275369 25 C 7.810417 8.811070 9.054467 8.380715 7.380099 26 C 8.933322 9.969919 10.305801 9.699024 8.690927 27 C 10.152173 11.125908 11.369970 10.721674 9.768493 28 C 10.383662 11.256145 11.329450 10.592177 9.718076 29 C 9.440727 10.249206 10.208640 9.403283 8.569456 30 C 8.119777 8.985897 9.014656 8.225549 7.324330 31 C 11.740319 12.564643 12.575877 11.820823 10.998186 32 H 4.669402 4.760340 4.955184 4.908463 4.749290 33 H 4.030074 5.121713 6.053362 5.979609 5.062413 34 H 1.079083 2.122885 3.389412 3.836936 3.391438 35 H 3.388725 2.140863 1.084341 2.166716 3.382493 36 H 3.945170 4.866442 4.855417 3.892387 2.678673 37 H 7.255147 8.452143 9.126492 8.746826 7.656138 38 H 8.979714 10.084523 10.558397 10.036263 8.987186 39 H 11.034395 12.032090 12.335860 11.728292 10.764662 40 H 9.852246 10.562803 10.381747 9.516170 8.771396 41 H 7.449130 8.247469 8.163758 7.304075 6.439678 42 H 4.059254 5.010410 5.103130 4.174820 2.929769 43 H 4.390566 5.616334 6.103950 5.444448 4.158361 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528871 2.222553 1.391839 0.000000 25 C 4.799126 3.597815 2.543469 1.468330 0.000000 26 C 6.016202 4.722808 3.012890 2.501912 1.397069 27 C 7.208573 5.974938 4.393443 3.767796 2.414685 28 C 7.398794 6.315915 5.202842 4.256126 2.788013 29 C 6.452580 5.530399 4.951989 3.747577 2.414446 30 C 5.090870 4.149328 3.778601 2.472138 1.397583 31 C 8.775986 7.727930 6.605950 5.684294 4.216197 32 H 6.481395 7.726623 9.834142 9.943768 11.270066 33 H 4.655813 5.336219 6.751344 7.325976 8.775384 34 H 3.866873 4.577459 6.214249 6.551330 7.915608 35 H 6.000101 7.045690 9.116525 8.856330 9.879398 36 H 1.080461 2.085985 4.456896 3.866960 4.915660 37 H 4.838148 3.485321 1.076911 2.222892 2.928428 38 H 6.198247 4.836658 2.707412 2.735018 2.157357 39 H 8.142843 6.863276 5.048406 4.641831 3.395249 40 H 6.929784 6.168642 5.893708 4.613159 3.395267 41 H 4.454848 3.753319 4.045628 2.656776 2.139391 42 H 2.697123 3.900263 6.114660 5.922942 7.113031 43 H 2.834328 3.580154 5.324672 5.508367 6.828181 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445899 1.428186 2.448438 3.710812 32 H 12.434873 13.667863 13.848546 12.817815 11.498631 33 H 9.651475 11.000008 11.537616 10.821952 9.449304 34 H 8.924750 10.199792 10.571736 9.741397 8.399703 35 H 11.126843 12.143185 12.047390 10.909734 9.772455 36 H 6.239835 7.305652 7.291446 6.199192 4.905425 37 H 2.879745 4.209579 5.252771 5.286089 4.298064 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149340 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309921 9.456494 9.568479 8.553170 7.270767 43 H 7.830608 9.082705 9.447261 8.639451 7.314645 31 32 33 34 35 31 C 0.000000 32 H 15.198840 0.000000 33 H 12.957083 4.151607 0.000000 34 H 11.955877 4.951250 3.554347 0.000000 35 H 13.248929 5.565117 7.021582 4.255028 0.000000 36 H 8.605689 6.627207 5.419547 4.505892 5.824201 37 H 6.583618 10.697582 7.382823 6.956896 10.032646 38 H 4.569308 12.464793 9.394229 8.842008 11.410098 39 H 2.663251 14.570166 11.730642 11.014675 13.110565 40 H 2.666899 13.131353 11.434364 10.253316 11.023250 41 H 4.587896 10.720753 8.992329 7.842313 8.908448 42 H 10.889373 4.572894 3.830742 4.513579 6.136957 43 H 10.822162 5.149069 2.785750 4.420437 7.181570 36 37 38 39 40 36 H 0.000000 37 H 5.531073 0.000000 38 H 6.592983 2.212055 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519839 6.306824 4.943204 4.287525 0.000000 41 H 4.093610 4.774370 4.283360 4.942904 2.477055 42 H 2.681764 7.088174 8.474865 10.385140 8.891424 43 H 3.388165 6.151196 7.777198 9.899518 9.171147 41 42 43 41 H 0.000000 42 H 6.533182 0.000000 43 H 6.798466 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371175 0.0584498 0.0557221 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7152020475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6799432747 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000088 -0.000050 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2052 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1758 1273. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000548 0.000000321 -0.000000176 2 9 -0.000000929 0.000000827 0.000000141 3 9 0.000000465 -0.000000114 -0.000000033 4 8 -0.000000355 0.000000343 -0.000000038 5 1 -0.000001172 0.000000172 -0.000000162 6 7 -0.000000662 -0.000000445 -0.000000507 7 7 -0.000000316 -0.000000651 0.000000081 8 7 0.000000029 -0.000000192 -0.000000322 9 7 -0.000000029 0.000000171 0.000000835 10 7 0.000001467 0.000000287 0.000000218 11 6 -0.000000951 -0.000001079 -0.000000392 12 6 -0.000001337 -0.000000493 -0.000000215 13 6 0.000000298 -0.000000293 -0.000000384 14 6 -0.000001550 -0.000000753 -0.000000240 15 6 0.000000101 0.000000411 -0.000000301 16 6 -0.000000505 0.000000136 0.000000297 17 6 -0.000000138 0.000001314 0.000000460 18 6 -0.000000137 0.000000457 -0.000000020 19 6 0.000000231 0.000000198 0.000000388 20 6 0.000000485 0.000000073 0.000000073 21 6 0.000000318 0.000000022 0.000000681 22 6 0.000000321 -0.000000828 -0.000000940 23 6 -0.000000444 -0.000000316 0.000000153 24 6 0.000000211 0.000000417 -0.000000475 25 6 0.000000439 0.000000073 0.000000113 26 6 0.000000104 0.000000205 0.000000313 27 6 0.000000615 0.000000004 -0.000000031 28 6 0.000000891 0.000000279 0.000000176 29 6 0.000001097 0.000000060 0.000000194 30 6 0.000000899 0.000000213 0.000000195 31 6 0.000001340 0.000000328 0.000000515 32 1 -0.000000535 -0.000000546 -0.000000287 33 1 -0.000001111 -0.000000666 -0.000000537 34 1 -0.000000723 0.000000424 -0.000000070 35 1 0.000000261 0.000000993 0.000000309 36 1 0.000000267 -0.000000241 0.000000009 37 1 -0.000000566 0.000000060 -0.000000033 38 1 -0.000000108 0.000000037 -0.000000035 39 1 0.000000399 0.000000176 0.000000179 40 1 0.000001431 0.000000262 0.000000327 41 1 0.000000922 0.000000097 0.000000162 42 1 0.000000028 -0.000000794 -0.000000248 43 1 -0.000000502 -0.000000949 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001550 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000658 RMS 0.000000139 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -3.91D-11 DEPred=-3.34D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.11D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00132 0.00413 0.00599 0.00821 0.01176 Eigenvalues --- 0.01252 0.01529 0.01588 0.01703 0.01815 Eigenvalues --- 0.01841 0.01874 0.02061 0.02079 0.02111 Eigenvalues --- 0.02121 0.02122 0.02182 0.02188 0.02225 Eigenvalues --- 0.02226 0.02246 0.02253 0.02259 0.02298 Eigenvalues --- 0.02333 0.02357 0.02410 0.02447 0.02534 Eigenvalues --- 0.02570 0.02577 0.03298 0.04062 0.05473 Eigenvalues --- 0.05591 0.06333 0.06388 0.07041 0.07748 Eigenvalues --- 0.08083 0.08292 0.09357 0.12771 0.13315 Eigenvalues --- 0.15718 0.15835 0.15909 0.15976 0.15986 Eigenvalues --- 0.16003 0.16006 0.16012 0.16074 0.16125 Eigenvalues --- 0.16292 0.17719 0.20526 0.22026 0.22174 Eigenvalues --- 0.22798 0.22968 0.23531 0.23664 0.23771 Eigenvalues --- 0.23892 0.24672 0.24851 0.24892 0.24951 Eigenvalues --- 0.25118 0.25280 0.25850 0.26089 0.26346 Eigenvalues --- 0.27631 0.31387 0.32926 0.34304 0.34699 Eigenvalues --- 0.34920 0.35455 0.35542 0.35800 0.35872 Eigenvalues --- 0.35889 0.35927 0.35981 0.36039 0.36154 Eigenvalues --- 0.36414 0.36572 0.37494 0.38398 0.40062 Eigenvalues --- 0.41118 0.41482 0.42290 0.42404 0.42992 Eigenvalues --- 0.43995 0.44767 0.45305 0.46128 0.46358 Eigenvalues --- 0.47070 0.47286 0.47504 0.47659 0.49582 Eigenvalues --- 0.50094 0.51526 0.52303 0.52624 0.53178 Eigenvalues --- 0.54374 0.54661 0.55217 0.56786 0.57228 Eigenvalues --- 0.61752 0.67973 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.35382205D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31963751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52317 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63019 0.00000 0.00000 0.00000 0.00000 2.63019 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A25 1.97319 -0.00000 0.00000 -0.00000 -0.00000 1.97319 A26 1.84501 0.00000 0.00000 0.00001 0.00001 1.84501 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00288 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26448 0.00000 0.00000 0.00000 0.00000 1.26449 D8 0.00418 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93175 -0.00000 0.00000 -0.00001 -0.00001 -2.93176 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19990 0.00000 0.00000 0.00000 0.00000 1.19990 D35 -0.85420 -0.00000 0.00000 -0.00000 -0.00000 -0.85420 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24683 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07268 0.00000 0.00000 -0.00000 -0.00000 -0.07269 D40 -3.11432 0.00000 0.00000 -0.00000 -0.00000 -3.11432 D41 1.94696 0.00000 0.00000 -0.00001 -0.00001 1.94696 D42 -1.09467 0.00000 0.00000 -0.00001 -0.00001 -1.09468 D43 -2.20374 -0.00000 0.00000 -0.00001 -0.00001 -2.20375 D44 1.03781 -0.00000 0.00000 -0.00001 -0.00001 1.03780 D45 0.08899 0.00000 0.00000 0.00001 0.00001 0.08901 D46 -3.02797 0.00000 0.00000 0.00001 0.00001 -3.02796 D47 -1.98032 0.00000 0.00000 0.00002 0.00002 -1.98031 D48 1.18590 0.00000 0.00000 0.00001 0.00001 1.18591 D49 2.20868 0.00000 0.00000 0.00002 0.00002 2.20870 D50 -0.90828 0.00000 0.00000 0.00001 0.00001 -0.90827 D51 -3.07392 -0.00000 0.00000 0.00000 0.00000 -3.07392 D52 -0.01253 -0.00000 0.00000 -0.00000 -0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03016 D54 3.03123 -0.00000 0.00000 -0.00000 -0.00000 3.03123 D55 0.05204 -0.00000 0.00000 -0.00000 -0.00000 0.05204 D56 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 -0.00000 -0.00000 -2.99061 D58 0.09109 -0.00000 0.00000 -0.00000 -0.00000 0.09109 D59 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D60 -0.07022 0.00000 0.00000 0.00000 0.00000 -0.07021 D61 0.07647 0.00000 0.00000 0.00000 0.00000 0.07647 D62 -3.13458 0.00000 0.00000 0.00000 0.00000 -3.13458 D63 -3.10332 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0.00003 0.00003 0.09929 D82 -3.04277 -0.00000 0.00000 0.00003 0.00003 -3.04274 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.01111 -0.00000 0.00000 0.00000 0.00000 0.01112 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13004 -0.00000 0.00000 0.00000 0.00000 -3.13004 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D89 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D90 3.13923 0.00000 0.00000 -0.00000 -0.00000 3.13923 D91 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13251 D94 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.571780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229510 5.328491 7.763826 2 9 0 -0.197860 7.355283 1.466948 3 9 0 3.060018 10.104019 4.835244 4 8 0 2.796903 5.893047 5.092810 5 1 0 1.849055 5.717089 5.063915 6 7 0 4.816653 6.251624 1.482611 7 7 0 4.790290 8.247111 2.541862 8 7 0 4.713041 7.232778 3.431487 9 7 0 1.925709 7.700852 8.772242 10 7 0 -0.170316 9.202915 15.904708 11 6 0 4.854876 7.605699 1.393734 12 6 0 4.716526 6.055226 2.779297 13 6 0 4.480691 7.502098 4.824275 14 6 0 2.996174 7.285819 5.186106 15 6 0 2.089137 8.057264 4.171798 16 6 0 1.295011 7.348548 3.271176 17 6 0 0.562156 8.047842 2.329126 18 6 0 0.533570 9.442880 2.311074 19 6 0 1.361834 10.105902 3.179735 20 6 0 2.146602 9.442792 4.069969 21 6 0 2.645223 7.810103 6.511782 22 6 0 2.261046 7.093774 7.631285 23 6 0 1.761884 5.489022 9.381818 24 6 0 1.653994 6.826240 9.752524 25 6 0 1.265329 7.314884 11.081493 26 6 0 1.073471 6.442500 12.155709 27 6 0 0.703995 6.924048 13.397277 28 6 0 0.521497 8.297125 13.582478 29 6 0 0.714110 9.178102 12.514715 30 6 0 1.083219 8.686667 11.277153 31 6 0 0.139688 8.798052 14.864278 32 1 0 4.938624 8.132756 0.458296 33 1 0 4.646371 5.110354 3.289463 34 1 0 1.287002 6.270097 3.235141 35 1 0 -0.182610 9.943258 1.668810 36 1 0 2.664622 8.883018 6.637774 37 1 0 1.578487 4.616988 9.986516 38 1 0 1.218681 5.378710 12.031884 39 1 0 0.557893 6.246542 14.225678 40 1 0 0.572667 10.238815 12.662216 41 1 0 1.234891 9.356927 10.444213 42 1 0 4.767004 8.530536 5.010624 43 1 0 5.078334 6.830207 5.437931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046324 0.000000 3 F 5.663216 5.432747 0.000000 4 O 2.788366 4.924796 4.227039 0.000000 5 H 2.754138 4.451035 4.556740 0.964474 0.000000 6 N 6.855593 5.134554 5.400635 4.152289 4.681677 7 N 6.507292 5.180004 3.420753 4.002818 4.627378 8 N 5.344474 5.290688 3.598201 2.868181 3.628298 9 N 2.595630 7.615529 4.749929 4.191104 4.206290 10 N 9.329752 14.555528 11.566334 11.690028 11.565104 11 C 7.256467 5.059468 4.615963 4.566355 5.106079 12 C 5.617733 5.250105 4.833598 3.010581 3.681875 13 C 4.293408 5.760385 2.964528 2.344419 3.188917 14 C 3.326192 4.902939 2.840674 1.410046 1.947236 15 C 4.513156 3.611004 2.360504 2.456223 2.515936 16 C 5.013763 2.341784 3.626869 2.773537 2.486471 17 C 6.301659 1.341870 4.092408 4.156343 3.816752 18 C 7.038247 2.367615 3.632008 5.045993 4.815616 19 C 6.677605 3.596136 2.371612 4.844319 4.800958 20 C 5.529822 4.077980 1.362790 3.750971 3.867470 21 C 2.810486 5.808643 2.871391 2.389894 2.666629 22 C 1.770533 6.641811 4.185425 2.858801 2.942173 23 C 1.691845 8.364729 6.607169 4.430585 4.324800 24 C 2.555267 8.506469 6.074568 4.887742 4.821962 25 C 3.985262 9.725329 7.072186 6.342843 6.253393 26 C 4.676118 10.802735 8.422726 7.290862 7.170864 27 C 6.050518 11.972136 9.432469 8.625972 8.497813 28 C 6.751801 12.173357 9.285638 9.112164 8.999162 29 C 6.299753 11.234211 8.082999 8.379396 8.293439 30 C 4.993475 9.982678 6.885841 6.999080 6.928869 31 C 8.174450 13.479020 10.526890 10.534773 10.414480 32 H 8.280940 5.292004 5.154872 5.575122 6.049182 33 H 5.090061 5.641617 5.462843 2.699111 3.367756 34 H 4.720586 2.551265 4.516955 2.423407 1.991516 35 H 8.016460 2.595881 4.535062 6.083213 5.789207 36 H 3.753928 6.104525 2.212758 3.368136 3.628400 37 H 2.422894 9.123415 7.670596 5.202040 5.051280 38 H 4.386412 10.841185 8.804016 7.134849 7.004602 39 H 6.737407 12.829094 10.455669 9.409963 9.267433 40 H 7.130963 11.586306 8.213804 9.007154 8.933607 41 H 4.939842 9.308632 5.945567 6.563220 6.524816 42 H 4.926672 6.211983 2.328178 3.293084 4.053733 43 H 3.972498 6.624397 3.892901 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974744 6.879089 6.042514 0.000000 10 N 15.542743 14.285896 13.539197 7.584299 0.000000 11 C 1.357527 1.316730 2.076446 7.939235 15.439301 12 C 1.315292 2.205942 1.346103 6.812645 14.354984 13 C 3.583751 2.420807 1.437490 4.706791 12.136747 14 C 4.254360 3.336909 2.455429 3.765438 11.339768 15 C 4.234549 3.160532 2.848282 4.617123 12.003283 16 C 4.099288 3.681887 3.423745 5.548299 12.852703 17 C 4.695075 4.238169 4.371427 6.594954 13.644308 18 C 5.405114 4.427504 4.858792 6.835160 13.613961 19 C 5.447152 3.951746 4.421404 6.113783 12.848649 20 C 4.899709 3.279307 3.446510 5.019414 12.061786 21 C 5.695308 4.533493 3.754650 2.374724 9.904253 22 C 6.711671 5.799094 4.865172 1.335207 8.877473 23 C 8.503566 7.972659 6.867055 2.300133 7.750774 24 C 8.872658 7.990549 7.034099 1.341539 6.842957 25 C 10.289847 9.285456 8.391427 2.432635 5.374862 26 C 11.312068 10.464102 9.485940 3.709125 4.818909 27 C 12.622416 11.674260 10.746382 4.846335 3.499266 28 C 13.001509 11.837243 11.033789 5.046358 2.586853 29 C 12.128580 10.813870 10.113395 4.201945 3.503552 30 C 10.761088 9.499521 8.766064 2.820674 4.822046 31 C 14.402337 13.182321 12.412669 6.442564 1.158667 32 H 2.145403 2.091967 3.114597 8.853580 16.304543 33 H 2.143877 3.227827 2.128215 6.646318 14.110064 34 H 3.940830 4.081942 3.564134 5.754519 13.085989 35 H 6.217352 5.326244 5.866953 7.741585 14.255141 36 H 6.175045 4.658256 4.147239 2.549404 9.696147 37 H 9.245223 8.883487 7.722447 3.332453 7.688565 38 H 11.180095 10.537771 9.466517 4.064172 5.617172 39 H 13.435878 12.586780 11.608293 5.807401 3.477006 40 H 12.605263 11.143464 10.553924 4.837755 3.484088 41 H 10.138157 8.736115 8.110971 2.452611 5.640508 42 H 4.200330 2.485087 2.044690 4.786555 11.979578 43 H 4.005970 3.236944 2.078779 4.670621 11.947028 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452443 2.516146 0.000000 14 C 4.235467 3.204169 1.543207 0.000000 15 C 3.945994 3.584744 2.540367 1.564181 0.000000 16 C 4.032810 3.690717 3.547428 2.562195 1.394286 17 C 4.415642 4.629467 4.677447 3.829811 2.393157 18 C 4.784394 5.403013 5.065824 4.356964 2.793208 19 C 4.652114 5.274684 4.383101 3.827460 2.389576 20 C 4.227517 4.443642 3.127817 2.572948 1.390453 21 C 5.578420 4.615337 2.512268 1.468148 2.417819 22 C 6.774737 5.536221 3.601785 2.560507 3.595263 23 C 8.823628 7.255602 5.675877 4.728208 5.817840 24 C 8.984574 7.655028 5.721419 4.781719 5.731428 25 C 10.335478 9.078764 7.037498 6.144287 6.998119 26 C 11.466132 10.066724 8.153639 7.278966 8.208647 27 C 12.719258 11.384057 9.385837 8.532778 9.397460 28 C 12.954603 11.803944 9.644346 8.811688 9.543371 29 C 11.970573 10.979528 8.725766 7.905508 8.529433 30 C 10.633714 9.609316 7.388210 6.536255 7.203755 31 C 14.321672 13.210500 11.014784 10.203597 10.893955 32 H 1.076961 3.122900 4.434997 5.180984 4.681385 33 H 3.140703 1.076092 2.846671 3.324613 4.000280 34 H 4.231352 3.466352 3.773966 2.785538 2.171339 35 H 5.560226 6.352284 6.136986 5.434889 3.870757 36 H 5.824837 5.205244 2.914417 2.183646 2.663473 37 H 9.669696 7.991234 6.587517 5.672428 6.775486 38 H 11.460874 9.914784 8.191404 7.325382 8.349448 39 H 13.600374 12.179920 10.264071 9.420148 10.329759 40 H 12.338934 11.504176 9.175815 8.395581 8.896406 41 H 9.903649 9.042894 6.749763 5.919400 6.462356 42 H 3.734292 3.332945 1.083690 2.171625 2.845802 43 H 4.123937 2.792818 1.088665 2.146251 3.470456 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759679 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359446 0.000000 21 C 3.540852 4.678707 4.977046 4.245034 2.979387 22 C 4.473106 5.648837 6.066887 5.449568 4.267781 23 C 6.404353 7.597853 8.193727 7.742186 6.632951 24 C 6.512260 7.602056 7.967266 7.351400 6.275383 25 C 7.810445 8.811107 9.054507 8.380744 7.380115 26 C 8.933360 9.969970 10.305854 9.699060 8.690947 27 C 10.152212 11.125961 11.370025 10.721712 9.768513 28 C 10.383693 11.256187 11.329495 10.592209 9.718094 29 C 9.440748 10.249234 10.208673 9.403308 8.569470 30 C 8.119795 8.985922 9.014685 8.225571 7.324343 31 C 11.740351 12.564686 12.575925 11.820857 10.998204 32 H 4.669388 4.760323 4.955169 4.908458 4.749291 33 H 4.030069 5.121708 6.053359 5.979609 5.062416 34 H 1.079083 2.122886 3.389412 3.836935 3.391438 35 H 3.388726 2.140863 1.084341 2.166716 3.382494 36 H 3.945176 4.866449 4.855426 3.892395 2.678678 37 H 7.255175 8.452178 9.126527 8.746849 7.656152 38 H 8.979759 10.084582 10.558456 10.036302 8.987206 39 H 11.034440 12.032151 12.335922 11.728334 10.764684 40 H 9.852261 10.562822 10.381772 9.516190 8.771409 41 H 7.449137 8.247479 8.163773 7.304088 6.439687 42 H 4.059250 5.010406 5.103127 4.174819 2.929770 43 H 4.390562 5.616331 6.103948 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543469 1.468330 0.000000 26 C 6.016199 4.722807 3.012891 2.501912 1.397070 27 C 7.208571 5.974938 4.393443 3.767797 2.414685 28 C 7.398793 6.315916 5.202841 4.256126 2.788012 29 C 6.452582 5.530400 4.951988 3.747577 2.414446 30 C 5.090872 4.149330 3.778600 2.472138 1.397583 31 C 8.775986 7.727931 6.605950 5.684294 4.216197 32 H 6.481395 7.726621 9.834136 9.943764 11.270063 33 H 4.655811 5.336210 6.751328 7.325963 8.775370 34 H 3.866880 4.577476 6.214276 6.551355 7.915636 35 H 6.000114 7.045717 9.116565 8.856373 9.879448 36 H 1.080461 2.085984 4.456895 3.866958 4.915658 37 H 4.838149 3.485322 1.076911 2.222892 2.928427 38 H 6.198242 4.836656 2.707413 2.735018 2.157356 39 H 8.142841 6.863276 5.048407 4.641831 3.395250 40 H 6.929787 6.168644 5.893707 4.613159 3.395267 41 H 4.454852 3.753321 4.045627 2.656776 2.139391 42 H 2.697121 3.900254 6.114646 5.922928 7.113016 43 H 2.834323 3.580137 5.324646 5.508342 6.828156 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410030 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434864 13.667856 13.848544 12.817819 11.498636 33 H 9.651453 10.999987 11.537602 10.821946 9.449299 34 H 8.924789 10.199831 10.571766 9.741416 8.399720 35 H 11.126909 12.143255 12.047449 10.909777 9.772492 36 H 6.239831 7.305648 7.291445 6.199194 4.905428 37 H 2.879746 4.209579 5.252769 5.286085 4.298060 38 H 1.080772 2.125387 3.377508 3.863043 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309894 9.456469 9.568464 8.553168 7.270766 43 H 7.830568 9.082667 9.447236 8.639441 7.314636 31 32 33 34 35 31 C 0.000000 32 H 15.198839 0.000000 33 H 12.957069 4.151606 0.000000 34 H 11.955907 4.951233 3.554337 0.000000 35 H 13.248991 5.565096 7.021577 4.255029 0.000000 36 H 8.605689 6.627211 5.419549 4.505897 5.824212 37 H 6.583616 10.697575 7.382806 6.956924 10.032689 38 H 4.569309 12.464777 9.394199 8.842054 11.410172 39 H 2.663251 14.570155 11.730617 11.014720 13.110644 40 H 2.666899 13.131363 11.434363 10.253328 11.023283 41 H 4.587896 10.720763 8.992331 7.842318 8.908467 42 H 10.889359 4.572895 3.830743 4.513573 6.136953 43 H 10.822137 5.149070 2.785750 4.420431 7.181567 36 37 38 39 40 36 H 0.000000 37 H 5.531073 0.000000 38 H 6.592976 2.212060 0.000000 39 H 8.304552 4.654842 2.450002 0.000000 40 H 6.519843 6.306820 4.943205 4.287525 0.000000 41 H 4.093616 4.774366 4.283360 4.942904 2.477055 42 H 2.681768 7.088159 8.474827 10.385108 8.891431 43 H 3.388165 6.151170 7.777144 9.899472 9.171147 41 42 43 41 H 0.000000 42 H 6.533195 0.000000 43 H 6.798472 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371185 0.0584497 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7147025440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6794437667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000036 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2893 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1928 1812. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 0.000000168 -0.000000125 2 9 -0.000000824 0.000000873 0.000000195 3 9 0.000000517 -0.000000204 -0.000000011 4 8 -0.000000681 0.000000058 0.000000017 5 1 -0.000000853 0.000000189 -0.000000113 6 7 -0.000001197 -0.000000454 -0.000000376 7 7 -0.000000045 -0.000000607 -0.000000075 8 7 -0.000000537 -0.000000389 -0.000000358 9 7 0.000000062 0.000000160 0.000000539 10 7 0.000001478 0.000000309 0.000000307 11 6 -0.000000737 -0.000000837 -0.000000425 12 6 -0.000000669 -0.000000653 -0.000000226 13 6 -0.000000045 -0.000000420 -0.000000388 14 6 -0.000000986 -0.000000436 -0.000000287 15 6 -0.000000034 0.000000258 -0.000000104 16 6 -0.000000453 0.000000256 0.000000246 17 6 -0.000000246 0.000000899 0.000000322 18 6 -0.000000080 0.000000629 0.000000074 19 6 0.000000315 0.000000418 0.000000335 20 6 0.000000388 0.000000069 0.000000124 21 6 0.000000191 0.000000047 0.000000307 22 6 0.000000109 -0.000000645 -0.000000542 23 6 -0.000000380 -0.000000166 0.000000060 24 6 0.000000205 0.000000162 -0.000000246 25 6 0.000000379 0.000000060 0.000000099 26 6 0.000000167 0.000000118 0.000000226 27 6 0.000000530 0.000000083 0.000000050 28 6 0.000000911 0.000000285 0.000000260 29 6 0.000001139 0.000000108 0.000000254 30 6 0.000000860 0.000000238 0.000000229 31 6 0.000001347 0.000000232 0.000000230 32 1 -0.000000566 -0.000000547 -0.000000259 33 1 -0.000001102 -0.000000591 -0.000000493 34 1 -0.000000767 0.000000458 -0.000000044 35 1 0.000000187 0.000000986 0.000000335 36 1 0.000000308 -0.000000178 -0.000000005 37 1 -0.000000551 0.000000116 -0.000000099 38 1 -0.000000144 0.000000085 -0.000000012 39 1 0.000000399 0.000000180 0.000000107 40 1 0.000001464 0.000000219 0.000000298 41 1 0.000000949 0.000000108 0.000000190 42 1 0.000000050 -0.000000764 -0.000000245 43 1 -0.000000472 -0.000000879 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001478 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000081 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= 1.46D-11 DEPred=-1.57D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00092 0.00426 0.00599 0.00817 0.01183 Eigenvalues --- 0.01250 0.01530 0.01593 0.01703 0.01836 Eigenvalues --- 0.01846 0.01875 0.02075 0.02080 0.02111 Eigenvalues --- 0.02120 0.02122 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02247 0.02253 0.02259 0.02300 Eigenvalues --- 0.02349 0.02369 0.02409 0.02467 0.02536 Eigenvalues --- 0.02572 0.02576 0.03343 0.04107 0.05480 Eigenvalues --- 0.05595 0.06379 0.06388 0.07036 0.07768 Eigenvalues --- 0.08089 0.08292 0.09367 0.12777 0.13313 Eigenvalues --- 0.15719 0.15839 0.15923 0.15977 0.15984 Eigenvalues --- 0.16003 0.16006 0.16012 0.16077 0.16122 Eigenvalues --- 0.16303 0.17688 0.20587 0.22039 0.22244 Eigenvalues --- 0.22814 0.22974 0.23526 0.23661 0.23782 Eigenvalues --- 0.23908 0.24694 0.24867 0.24901 0.24952 Eigenvalues --- 0.25177 0.25350 0.25853 0.26120 0.26363 Eigenvalues --- 0.27619 0.31365 0.32928 0.34322 0.34710 Eigenvalues --- 0.34929 0.35457 0.35554 0.35801 0.35871 Eigenvalues --- 0.35890 0.35928 0.35978 0.36042 0.36166 Eigenvalues --- 0.36415 0.36576 0.37592 0.38549 0.40150 Eigenvalues --- 0.41046 0.41516 0.42345 0.42503 0.43021 Eigenvalues --- 0.43997 0.44706 0.45348 0.46132 0.46386 Eigenvalues --- 0.47095 0.47285 0.47511 0.47673 0.49673 Eigenvalues --- 0.50210 0.51548 0.52307 0.52644 0.53226 Eigenvalues --- 0.54388 0.54507 0.54916 0.56826 0.57535 Eigenvalues --- 0.61951 0.68037 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.37242764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32647 0.67353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 -0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62758 -0.00000 0.00000 -0.00000 0.00000 2.62758 R25 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 -0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59119 0.00000 -0.00000 0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.213238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328491 7.763828 2 9 0 -0.197863 7.355271 1.466953 3 9 0 3.060012 10.104020 4.835242 4 8 0 2.796910 5.893047 5.092811 5 1 0 1.849063 5.717086 5.063918 6 7 0 4.816655 6.251630 1.482609 7 7 0 4.790288 8.247117 2.541860 8 7 0 4.713042 7.232784 3.431486 9 7 0 1.925710 7.700852 8.772242 10 7 0 -0.170318 9.202918 15.904706 11 6 0 4.854874 7.605706 1.393732 12 6 0 4.716531 6.055232 2.779296 13 6 0 4.480692 7.502104 4.824273 14 6 0 2.996176 7.285820 5.186106 15 6 0 2.089135 8.057261 4.171799 16 6 0 1.295011 7.348542 3.271179 17 6 0 0.562152 8.047833 2.329129 18 6 0 0.533561 9.442870 2.311076 19 6 0 1.361824 10.105896 3.179736 20 6 0 2.146596 9.442789 4.069969 21 6 0 2.645224 7.810104 6.511782 22 6 0 2.261049 7.093774 7.631285 23 6 0 1.761891 5.489022 9.381819 24 6 0 1.653996 6.826240 9.752524 25 6 0 1.265330 7.314883 11.081493 26 6 0 1.073444 6.442498 12.155702 27 6 0 0.703967 6.924047 13.397269 28 6 0 0.521496 8.297126 13.582477 29 6 0 0.714136 9.178105 12.514720 30 6 0 1.083245 8.686670 11.277158 31 6 0 0.139686 8.798054 14.864277 32 1 0 4.938619 8.132763 0.458295 33 1 0 4.646379 5.110359 3.289462 34 1 0 1.287005 6.270090 3.235144 35 1 0 -0.182623 9.943246 1.668814 36 1 0 2.664619 8.883018 6.637773 37 1 0 1.578499 4.616987 9.986517 38 1 0 1.218631 5.378705 12.031872 39 1 0 0.557843 6.246539 14.225665 40 1 0 0.572714 10.238820 12.662226 41 1 0 1.234938 9.356931 10.444223 42 1 0 4.767003 8.530542 5.010622 43 1 0 5.078339 6.830214 5.437929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046323 0.000000 3 F 5.663216 5.432747 0.000000 4 O 2.788366 4.924796 4.227039 0.000000 5 H 2.754136 4.451036 4.556740 0.964474 0.000000 6 N 6.855594 5.134556 5.400634 4.152290 4.681679 7 N 6.507293 5.180006 3.420751 4.002818 4.627379 8 N 5.344475 5.290689 3.598199 2.868181 3.628299 9 N 2.595630 7.615526 4.749929 4.191104 4.206289 10 N 9.329753 14.555524 11.566333 11.690028 11.565102 11 C 7.256467 5.059470 4.615961 4.566356 5.106080 12 C 5.617734 5.250106 4.833596 3.010582 3.681876 13 C 4.293408 5.760386 2.964527 2.344419 3.188917 14 C 3.326192 4.902939 2.840674 1.410046 1.947236 15 C 4.513155 3.611004 2.360504 2.456223 2.515936 16 C 5.013762 2.341784 3.626869 2.773538 2.486471 17 C 6.301658 1.341870 4.092408 4.156343 3.816752 18 C 7.038245 2.367615 3.632008 5.045993 4.815616 19 C 6.677604 3.596136 2.371612 4.844319 4.800958 20 C 5.529821 4.077980 1.362789 3.750971 3.867471 21 C 2.810486 5.808642 2.871391 2.389894 2.666628 22 C 1.770533 6.641809 4.185425 2.858801 2.942172 23 C 1.691845 8.364725 6.607169 4.430585 4.324797 24 C 2.555267 8.506465 6.074569 4.887742 4.821960 25 C 3.985262 9.725325 7.072186 6.342843 6.253391 26 C 4.676118 10.802719 8.422728 7.290861 7.170858 27 C 6.050518 11.972122 9.432470 8.625972 8.497808 28 C 6.751801 12.173352 9.285637 9.112164 8.999160 29 C 6.299753 11.234217 8.082997 8.379396 8.293441 30 C 4.993476 9.982685 6.885839 6.999080 6.928871 31 C 8.174450 13.479015 10.526889 10.534773 10.414478 32 H 8.280941 5.292007 5.154870 5.575123 6.049184 33 H 5.090063 5.641618 5.462841 2.699112 3.367757 34 H 4.720585 2.551265 4.516955 2.423407 1.991517 35 H 8.016457 2.595881 4.535062 6.083213 5.789207 36 H 3.753928 6.104523 2.212759 3.368136 3.628399 37 H 2.422894 9.123412 7.670596 5.202039 5.051277 38 H 4.386412 10.841161 8.804020 7.134849 7.004593 39 H 6.737407 12.829074 10.455671 9.409963 9.267426 40 H 7.130963 11.586319 8.213799 9.007154 8.933612 41 H 4.939842 9.308649 5.945562 6.563220 6.524822 42 H 4.926672 6.211984 2.328177 3.293084 4.053733 43 H 3.972499 6.624398 3.892901 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974744 6.879089 6.042515 0.000000 10 N 15.542743 14.285895 13.539197 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939236 15.439301 12 C 1.315292 2.205942 1.346103 6.812646 14.354985 13 C 3.583751 2.420807 1.437490 4.706792 12.136748 14 C 4.254360 3.336909 2.455429 3.765438 11.339768 15 C 4.234549 3.160533 2.848282 4.617121 12.003281 16 C 4.099289 3.681888 3.423746 5.548297 12.852700 17 C 4.695076 4.238171 4.371428 6.594951 13.644303 18 C 5.405115 4.427506 4.858792 6.835156 13.613955 19 C 5.447152 3.951747 4.421404 6.113781 12.848645 20 C 4.899708 3.279307 3.446510 5.019413 12.061783 21 C 5.695308 4.533493 3.754650 2.374724 9.904252 22 C 6.711672 5.799094 4.865173 1.335207 8.877473 23 C 8.503567 7.972660 6.867056 2.300133 7.750775 24 C 8.872659 7.990550 7.034100 1.341539 6.842957 25 C 10.289848 9.285457 8.391428 2.432635 5.374862 26 C 11.312072 10.464107 9.485947 3.709126 4.818909 27 C 12.622419 11.674264 10.746388 4.846335 3.499266 28 C 13.001509 11.837242 11.033790 5.046358 2.586853 29 C 12.128577 10.813866 10.113391 4.201944 3.503552 30 C 10.761085 9.499516 8.766059 2.820672 4.822046 31 C 14.402337 13.182320 12.412669 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853580 16.304542 33 H 2.143877 3.227827 2.128215 6.646319 14.110066 34 H 3.940831 4.081944 3.564135 5.754517 13.085987 35 H 6.217353 5.326246 5.866954 7.741581 14.255134 36 H 6.175045 4.658255 4.147239 2.549404 9.696146 37 H 9.245224 8.883488 7.722447 3.332453 7.688568 38 H 11.180103 10.537781 9.466528 4.064174 5.617172 39 H 13.435884 12.586787 11.608302 5.807402 3.477006 40 H 12.605258 11.143456 10.553915 4.837753 3.484088 41 H 10.138151 8.736106 8.110962 2.452608 5.640508 42 H 4.200330 2.485087 2.044690 4.786556 11.979578 43 H 4.005970 3.236944 2.078779 4.670623 11.947030 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452443 2.516146 0.000000 14 C 4.235467 3.204169 1.543207 0.000000 15 C 3.945994 3.584744 2.540367 1.564181 0.000000 16 C 4.032811 3.690718 3.547428 2.562195 1.394286 17 C 4.415644 4.629468 4.677448 3.829811 2.393157 18 C 4.784396 5.403014 5.065824 4.356964 2.793208 19 C 4.652114 5.274684 4.383101 3.827460 2.389576 20 C 4.227516 4.443641 3.127817 2.572948 1.390453 21 C 5.578420 4.615338 2.512269 1.468148 2.417818 22 C 6.774738 5.536222 3.601786 2.560507 3.595262 23 C 8.823629 7.255604 5.675878 4.728208 5.817839 24 C 8.984575 7.655030 5.721421 4.781719 5.731427 25 C 10.335478 9.078765 7.037499 6.144287 6.998117 26 C 11.466136 10.066730 8.153647 7.278968 8.208642 27 C 12.719261 11.384062 9.385844 8.532779 9.397456 28 C 12.954603 11.803946 9.644347 8.811687 9.543369 29 C 11.970569 10.979526 8.725760 7.905507 8.529434 30 C 10.633710 9.609313 7.388204 6.536253 7.203756 31 C 14.321671 13.210501 11.014785 10.203596 10.893953 32 H 1.076961 3.122900 4.434997 5.180984 4.681386 33 H 3.140703 1.076092 2.846671 3.324613 4.000280 34 H 4.231354 3.466354 3.773967 2.785539 2.171340 35 H 5.560229 6.352286 6.136987 5.434889 3.870757 36 H 5.824836 5.205244 2.914417 2.183646 2.663473 37 H 9.669697 7.991235 6.587517 5.672427 6.775484 38 H 11.460882 9.914794 8.191418 7.325385 8.349442 39 H 13.600380 12.179928 10.264081 9.420149 10.329753 40 H 12.338928 11.504170 9.175805 8.395579 8.896408 41 H 9.903642 9.042888 6.749751 5.919397 6.462360 42 H 3.734292 3.332945 1.083690 2.171625 2.845802 43 H 4.123937 2.792818 1.088665 2.146251 3.470456 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759679 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359446 0.000000 21 C 3.540851 4.678706 4.977045 4.245033 2.979386 22 C 4.473105 5.648835 6.066885 5.449566 4.267780 23 C 6.404351 7.597850 8.193724 7.742183 6.632949 24 C 6.512258 7.602053 7.967262 7.351397 6.275382 25 C 7.810443 8.811103 9.054502 8.380740 7.380113 26 C 8.933351 9.969958 10.305842 9.699052 8.690943 27 C 10.152204 11.125949 11.370013 10.721703 9.768509 28 C 10.383690 11.256182 11.329490 10.592205 9.718091 29 C 9.440751 10.249238 10.208675 9.403309 8.569470 30 C 8.119799 8.985927 9.014689 8.225573 7.324344 31 C 11.740348 12.564682 12.575920 11.820852 10.998202 32 H 4.669390 4.760325 4.955171 4.908459 4.749290 33 H 4.030070 5.121709 6.053359 5.979609 5.062416 34 H 1.079083 2.122886 3.389412 3.836935 3.391438 35 H 3.388726 2.140863 1.084341 2.166716 3.382494 36 H 3.945175 4.866448 4.855425 3.892393 2.678677 37 H 7.255173 8.452175 9.126524 8.746847 7.656151 38 H 8.979745 10.084563 10.558438 10.036291 8.987201 39 H 11.034428 12.032134 12.335905 11.728323 10.764679 40 H 9.852268 10.562832 10.381780 9.516195 8.771410 41 H 7.449148 8.247493 8.163786 7.304096 6.439690 42 H 4.059250 5.010407 5.103128 4.174820 2.929770 43 H 4.390563 5.616331 6.103948 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528871 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543469 1.468330 0.000000 26 C 6.016201 4.722808 3.012890 2.501912 1.397070 27 C 7.208572 5.974938 4.393444 3.767797 2.414685 28 C 7.398793 6.315916 5.202842 4.256126 2.788013 29 C 6.452580 5.530399 4.951989 3.747577 2.414446 30 C 5.090870 4.149329 3.778601 2.472138 1.397583 31 C 8.775986 7.727931 6.605951 5.684294 4.216198 32 H 6.481395 7.726621 9.834137 9.943764 11.270063 33 H 4.655812 5.336212 6.751330 7.325965 8.775372 34 H 3.866880 4.577474 6.214273 6.551353 7.915633 35 H 6.000113 7.045714 9.116561 8.856368 9.879442 36 H 1.080461 2.085984 4.456895 3.866958 4.915658 37 H 4.838148 3.485322 1.076911 2.222892 2.928428 38 H 6.198246 4.836658 2.707413 2.735018 2.157356 39 H 8.142843 6.863277 5.048407 4.641831 3.395250 40 H 6.929785 6.168643 5.893708 4.613159 3.395267 41 H 4.454848 3.753319 4.045628 2.656776 2.139391 42 H 2.697121 3.900254 6.114646 5.922929 7.113017 43 H 2.834324 3.580139 5.324648 5.508345 6.828158 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434867 13.667858 13.848544 12.817816 11.498632 33 H 9.651459 10.999993 11.537604 10.821944 9.449296 34 H 8.924780 10.199823 10.571763 9.741420 8.399724 35 H 11.126894 12.143240 12.047442 10.909780 9.772496 36 H 6.239833 7.305649 7.291444 6.199191 4.905425 37 H 2.879745 4.209579 5.252771 5.286088 4.298063 38 H 1.080772 2.125387 3.377508 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309903 9.456477 9.568465 8.553161 7.270758 43 H 7.830580 9.082677 9.447238 8.639434 7.314629 31 32 33 34 35 31 C 0.000000 32 H 15.198838 0.000000 33 H 12.957071 4.151606 0.000000 34 H 11.955905 4.951235 3.554338 0.000000 35 H 13.248984 5.565099 7.021578 4.255029 0.000000 36 H 8.605688 6.627210 5.419549 4.505896 5.824210 37 H 6.583619 10.697575 7.382808 6.956922 10.032685 38 H 4.569309 12.464784 9.394210 8.842039 11.410149 39 H 2.663251 14.570159 11.730625 11.014708 13.110623 40 H 2.666899 13.131357 11.434358 10.253336 11.023293 41 H 4.587896 10.720756 8.992325 7.842329 8.908482 42 H 10.889359 4.572894 3.830743 4.513574 6.136954 43 H 10.822139 5.149070 2.785750 4.420431 7.181568 36 37 38 39 40 36 H 0.000000 37 H 5.531073 0.000000 38 H 6.592980 2.212056 0.000000 39 H 8.304555 4.654842 2.450001 0.000000 40 H 6.519838 6.306824 4.943205 4.287525 0.000000 41 H 4.093610 4.774369 4.283360 4.942904 2.477055 42 H 2.681768 7.088160 8.474843 10.385120 8.891418 43 H 3.388166 6.151171 7.777165 9.899488 9.171134 41 42 43 41 H 0.000000 42 H 6.533179 0.000000 43 H 6.798456 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371183 0.0584497 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7147514911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6794927148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1758 1273. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 0.000000140 -0.000000173 2 9 -0.000000823 0.000000880 0.000000212 3 9 0.000000511 -0.000000168 0.000000011 4 8 -0.000000743 0.000000031 -0.000000009 5 1 -0.000000774 0.000000215 -0.000000126 6 7 -0.000001085 -0.000000481 -0.000000338 7 7 -0.000000173 -0.000000593 -0.000000118 8 7 -0.000000371 -0.000000358 -0.000000285 9 7 0.000000047 0.000000122 0.000000593 10 7 0.000001468 0.000000319 0.000000335 11 6 -0.000000727 -0.000000817 -0.000000436 12 6 -0.000000864 -0.000000700 -0.000000290 13 6 0.000000024 -0.000000398 -0.000000384 14 6 -0.000001048 -0.000000515 -0.000000254 15 6 -0.000000059 0.000000373 -0.000000212 16 6 -0.000000454 0.000000243 0.000000281 17 6 -0.000000253 0.000000971 0.000000318 18 6 -0.000000101 0.000000593 0.000000063 19 6 0.000000333 0.000000361 0.000000360 20 6 0.000000369 0.000000026 0.000000082 21 6 0.000000202 0.000000051 0.000000445 22 6 0.000000158 -0.000000581 -0.000000667 23 6 -0.000000405 -0.000000153 0.000000166 24 6 0.000000204 0.000000195 -0.000000306 25 6 0.000000388 0.000000020 0.000000101 26 6 0.000000169 0.000000131 0.000000247 27 6 0.000000558 0.000000030 0.000000032 28 6 0.000000898 0.000000306 0.000000288 29 6 0.000001129 0.000000117 0.000000212 30 6 0.000000842 0.000000259 0.000000236 31 6 0.000001360 0.000000220 0.000000200 32 1 -0.000000559 -0.000000548 -0.000000248 33 1 -0.000001105 -0.000000577 -0.000000494 34 1 -0.000000754 0.000000451 -0.000000047 35 1 0.000000224 0.000000976 0.000000338 36 1 0.000000314 -0.000000204 -0.000000015 37 1 -0.000000556 0.000000120 -0.000000097 38 1 -0.000000128 0.000000101 -0.000000007 39 1 0.000000410 0.000000190 0.000000105 40 1 0.000001455 0.000000212 0.000000296 41 1 0.000000936 0.000000098 0.000000196 42 1 0.000000051 -0.000000785 -0.000000245 43 1 -0.000000489 -0.000000874 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001468 RMS 0.000000502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000081 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= 5.00D-12 DEPred=-1.21D-11 R=-4.12D-01 Trust test=-4.12D-01 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00115 0.00402 0.00600 0.00799 0.01180 Eigenvalues --- 0.01247 0.01527 0.01591 0.01703 0.01818 Eigenvalues --- 0.01841 0.01875 0.02066 0.02080 0.02111 Eigenvalues --- 0.02120 0.02122 0.02182 0.02188 0.02225 Eigenvalues --- 0.02226 0.02247 0.02253 0.02259 0.02299 Eigenvalues --- 0.02348 0.02366 0.02411 0.02457 0.02535 Eigenvalues --- 0.02571 0.02577 0.03346 0.04105 0.05485 Eigenvalues --- 0.05594 0.06338 0.06357 0.07010 0.07759 Eigenvalues --- 0.08084 0.08290 0.09376 0.12777 0.13313 Eigenvalues --- 0.15713 0.15833 0.15913 0.15970 0.15983 Eigenvalues --- 0.16001 0.16006 0.16012 0.16074 0.16117 Eigenvalues --- 0.16275 0.17513 0.20425 0.22035 0.22210 Eigenvalues --- 0.22802 0.22974 0.23519 0.23661 0.23766 Eigenvalues --- 0.23891 0.24667 0.24870 0.24908 0.24959 Eigenvalues --- 0.25202 0.25310 0.25850 0.26129 0.26338 Eigenvalues --- 0.27604 0.31117 0.32911 0.34389 0.34687 Eigenvalues --- 0.34936 0.35460 0.35539 0.35800 0.35869 Eigenvalues --- 0.35890 0.35926 0.35976 0.36044 0.36175 Eigenvalues --- 0.36415 0.36591 0.37672 0.38635 0.40128 Eigenvalues --- 0.40997 0.41524 0.42351 0.42505 0.43031 Eigenvalues --- 0.43938 0.44685 0.45375 0.46135 0.46422 Eigenvalues --- 0.47110 0.47282 0.47500 0.47722 0.49775 Eigenvalues --- 0.50260 0.51525 0.52300 0.52641 0.53245 Eigenvalues --- 0.54093 0.54489 0.54865 0.56842 0.57702 Eigenvalues --- 0.61996 0.67991 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.75655593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14746858D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62758 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63019 0.00000 0.00000 0.00000 0.00000 2.63019 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.84501 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 -0.00000 0.00000 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0.00000 0.00000 -3.13458 D63 -3.10332 -0.00000 0.00000 -0.00000 -0.00000 -3.10332 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96018 D67 -0.04682 0.00000 0.00000 0.00000 0.00000 -0.04682 D68 3.01832 0.00000 0.00000 0.00000 0.00000 3.01832 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09398 -0.00000 0.00000 -0.00000 -0.00000 0.09398 D72 -3.10360 -0.00000 0.00000 -0.00000 -0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12253 0.00000 0.00000 -0.00000 -0.00000 -3.12253 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05513 -0.00000 0.00000 -0.00002 -0.00002 -3.05514 D80 0.08603 -0.00000 0.00000 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-0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.739886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229521 5.328492 7.763829 2 9 0 -0.197855 7.355263 1.466939 3 9 0 3.059999 10.104022 4.835241 4 8 0 2.796906 5.893049 5.092812 5 1 0 1.849059 5.717086 5.063918 6 7 0 4.816660 6.251631 1.482615 7 7 0 4.790287 8.247119 2.541863 8 7 0 4.713041 7.232787 3.431490 9 7 0 1.925705 7.700852 8.772242 10 7 0 -0.170310 9.202916 15.904710 11 6 0 4.854876 7.605706 1.393736 12 6 0 4.716535 6.055234 2.779302 13 6 0 4.480686 7.502109 4.824277 14 6 0 2.996169 7.285823 5.186105 15 6 0 2.089131 8.057261 4.171795 16 6 0 1.295012 7.348539 3.271172 17 6 0 0.562156 8.047828 2.329119 18 6 0 0.533561 9.442865 2.311065 19 6 0 1.361819 10.105893 3.179728 20 6 0 2.146589 9.442789 4.069965 21 6 0 2.645215 7.810106 6.511781 22 6 0 2.261045 7.093775 7.631285 23 6 0 1.761896 5.489022 9.381820 24 6 0 1.653996 6.826240 9.752525 25 6 0 1.265331 7.314883 11.081494 26 6 0 1.073432 6.442496 12.155700 27 6 0 0.703956 6.924044 13.397268 28 6 0 0.521501 8.297125 13.582480 29 6 0 0.714154 9.178105 12.514727 30 6 0 1.083261 8.686670 11.277165 31 6 0 0.139693 8.798052 14.864280 32 1 0 4.938621 8.132762 0.458298 33 1 0 4.646385 5.110362 3.289470 34 1 0 1.287009 6.270088 3.235137 35 1 0 -0.182620 9.943239 1.668798 36 1 0 2.664606 8.883021 6.637772 37 1 0 1.578510 4.616987 9.986520 38 1 0 1.218606 5.378702 12.031866 39 1 0 0.557823 6.246535 14.225661 40 1 0 0.572744 10.238822 12.662236 41 1 0 1.234964 9.356933 10.444232 42 1 0 4.766994 8.530548 5.010625 43 1 0 5.078332 6.830221 5.437935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046330 0.000000 3 F 5.663215 5.432747 0.000000 4 O 2.788365 4.924796 4.227039 0.000000 5 H 2.754138 4.451037 4.556739 0.964474 0.000000 6 N 6.855590 5.134550 5.400636 4.152289 4.681679 7 N 6.507290 5.180002 3.420755 4.002819 4.627380 8 N 5.344471 5.290686 3.598202 2.868181 3.628300 9 N 2.595630 7.615536 4.749929 4.191103 4.206290 10 N 9.329753 14.555542 11.566332 11.690026 11.565104 11 C 7.256464 5.059464 4.615964 4.566355 5.106080 12 C 5.617730 5.250105 4.833599 3.010583 3.681878 13 C 4.293404 5.760384 2.964528 2.344419 3.188917 14 C 3.326191 4.902939 2.840674 1.410046 1.947235 15 C 4.513158 3.611004 2.360504 2.456223 2.515936 16 C 5.013767 2.341784 3.626869 2.773538 2.486472 17 C 6.301664 1.341870 4.092408 4.156343 3.816753 18 C 7.038251 2.367615 3.632008 5.045993 4.815617 19 C 6.677607 3.596136 2.371612 4.844319 4.800958 20 C 5.529823 4.077980 1.362789 3.750971 3.867470 21 C 2.810486 5.808645 2.871391 2.389894 2.666628 22 C 1.770532 6.641816 4.185424 2.858800 2.942173 23 C 1.691845 8.364736 6.607169 4.430583 4.324800 24 C 2.555267 8.506477 6.074568 4.887741 4.821961 25 C 3.985262 9.725339 7.072186 6.342842 6.253393 26 C 4.676119 10.802728 8.422728 7.290860 7.170858 27 C 6.050518 11.972133 9.432471 8.625971 8.497808 28 C 6.751801 12.173369 9.285636 9.112163 8.999162 29 C 6.299754 11.234239 8.082995 8.379396 8.293445 30 C 4.993476 9.982706 6.885837 6.999079 6.928876 31 C 8.174451 13.479033 10.526888 10.534772 10.414480 32 H 8.280938 5.291998 5.154873 5.575122 6.049183 33 H 5.090059 5.641618 5.462844 2.699114 3.367760 34 H 4.720591 2.551265 4.516955 2.423407 1.991519 35 H 8.016465 2.595881 4.535062 6.083214 5.789208 36 H 3.753928 6.104526 2.212758 3.368135 3.628399 37 H 2.422893 9.123425 7.670596 5.202038 5.051280 38 H 4.386413 10.841164 8.804021 7.134848 7.004590 39 H 6.737407 12.829081 10.455672 9.409961 9.267424 40 H 7.130963 11.586345 8.213797 9.007153 8.933617 41 H 4.939842 9.308676 5.945559 6.563220 6.524828 42 H 4.926668 6.211982 2.328178 3.293084 4.053733 43 H 3.972492 6.624396 3.892902 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974742 6.879088 6.042513 0.000000 10 N 15.542740 14.285893 13.539193 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939235 15.439298 12 C 1.315292 2.205942 1.346103 6.812644 14.354981 13 C 3.583751 2.420807 1.437490 4.706788 12.136742 14 C 4.254359 3.336909 2.455430 3.765438 11.339767 15 C 4.234548 3.160532 2.848282 4.617126 12.003287 16 C 4.099285 3.681885 3.423744 5.548304 12.852711 17 C 4.695072 4.238168 4.371426 6.594960 13.644318 18 C 5.405112 4.427504 4.858791 6.835166 13.613971 19 C 5.447151 3.951747 4.421404 6.113788 12.848655 20 C 4.899709 3.279308 3.446511 5.019417 12.061789 21 C 5.695308 4.533494 3.754650 2.374724 9.904252 22 C 6.711670 5.799093 4.865171 1.335207 8.877473 23 C 8.503563 7.972657 6.867052 2.300133 7.750776 24 C 8.872656 7.990548 7.034097 1.341539 6.842957 25 C 10.289845 9.285455 8.391425 2.432635 5.374862 26 C 11.312070 10.464107 9.485945 3.709127 4.818909 27 C 12.622417 11.674264 10.746386 4.846335 3.499266 28 C 13.001506 11.837240 11.033786 5.046357 2.586853 29 C 12.128573 10.813862 10.113385 4.201943 3.503552 30 C 10.761081 9.499512 8.766053 2.820671 4.822046 31 C 14.402334 13.182318 12.412665 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853580 16.304541 33 H 2.143877 3.227827 2.128215 6.646317 14.110061 34 H 3.940825 4.081940 3.564132 5.754524 13.085998 35 H 6.217349 5.326243 5.866953 7.741592 14.255154 36 H 6.175046 4.658257 4.147240 2.549404 9.696144 37 H 9.245218 8.883484 7.722442 3.332453 7.688569 38 H 11.180102 10.537783 9.466529 4.064175 5.617172 39 H 13.435882 12.586787 11.608301 5.807402 3.477006 40 H 12.605254 11.143450 10.553908 4.837752 3.484088 41 H 10.138147 8.736100 8.110954 2.452606 5.640508 42 H 4.200330 2.485087 2.044690 4.786553 11.979572 43 H 4.005970 3.236944 2.078778 4.670616 11.947020 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452443 2.516146 0.000000 14 C 4.235467 3.204170 1.543208 0.000000 15 C 3.945993 3.584745 2.540367 1.564181 0.000000 16 C 4.032807 3.690717 3.547427 2.562194 1.394286 17 C 4.415638 4.629467 4.677447 3.829811 2.393157 18 C 4.784392 5.403014 5.065824 4.356964 2.793209 19 C 4.652113 5.274685 4.383100 3.827460 2.389576 20 C 4.227516 4.443643 3.127817 2.572948 1.390453 21 C 5.578420 4.615338 2.512268 1.468148 2.417820 22 C 6.774736 5.536220 3.601783 2.560507 3.595265 23 C 8.823625 7.255600 5.675873 4.728207 5.817843 24 C 8.984573 7.655026 5.721416 4.781719 5.731431 25 C 10.335476 9.078762 7.037495 6.144286 6.998122 26 C 11.466135 10.066728 8.153645 7.278968 8.208645 27 C 12.719260 11.384060 9.385842 8.532779 9.397460 28 C 12.954601 11.803942 9.644342 8.811687 9.543375 29 C 11.970566 10.979521 8.725752 7.905506 8.529441 30 C 10.633707 9.609308 7.388196 6.536252 7.203764 31 C 14.321669 13.210497 11.014779 10.203596 10.893958 32 H 1.076961 3.122900 4.434997 5.180983 4.681384 33 H 3.140703 1.076092 2.846672 3.324615 4.000282 34 H 4.231348 3.466352 3.773965 2.785538 2.171339 35 H 5.560224 6.352285 6.136985 5.434889 3.870757 36 H 5.824837 5.205246 2.914418 2.183647 2.663474 37 H 9.669692 7.991229 6.587512 5.672426 6.775489 38 H 11.460882 9.914794 8.191420 7.325386 8.349444 39 H 13.600379 12.179927 10.264081 9.420150 10.329756 40 H 12.338924 11.504164 9.175795 8.395578 8.896417 41 H 9.903638 9.042881 6.749740 5.919395 6.462370 42 H 3.734292 3.332945 1.083690 2.171625 2.845802 43 H 4.123937 2.792818 1.088665 2.146251 3.470456 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759679 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359446 0.000000 21 C 3.540853 4.678709 4.977048 4.245035 2.979387 22 C 4.473110 5.648842 6.066891 5.449571 4.267782 23 C 6.404359 7.597859 8.193733 7.742190 6.632953 24 C 6.512266 7.602063 7.967273 7.351405 6.275386 25 C 7.810452 8.811115 9.054514 8.380749 7.380118 26 C 8.933357 9.969965 10.305849 9.699058 8.690946 27 C 10.152210 11.125958 11.370022 10.721710 9.768513 28 C 10.383700 11.256196 11.329505 10.592215 9.718097 29 C 9.440764 10.249256 10.208694 9.403322 8.569477 30 C 8.119813 8.985944 9.014707 8.225586 7.324350 31 C 11.740359 12.564696 12.575935 11.820863 10.998207 32 H 4.669384 4.760319 4.955166 4.908457 4.749290 33 H 4.030070 5.121709 6.053361 5.979611 5.062418 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388726 2.140863 1.084341 2.166716 3.382494 36 H 3.945177 4.866450 4.855427 3.892395 2.678678 37 H 7.255181 8.452186 9.126535 8.746854 7.656155 38 H 8.979748 10.084566 10.558442 10.036294 8.987204 39 H 11.034433 12.032140 12.335912 11.728328 10.764682 40 H 9.852284 10.562854 10.381803 9.516210 8.771418 41 H 7.449165 8.247515 8.163808 7.304112 6.439698 42 H 4.059249 5.010405 5.103127 4.174819 2.929770 43 H 4.390561 5.616330 6.103948 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543470 1.468330 0.000000 26 C 6.016202 4.722809 3.012890 2.501913 1.397070 27 C 7.208572 5.974939 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202843 4.256126 2.788013 29 C 6.452579 5.530399 4.951990 3.747577 2.414446 30 C 5.090868 4.149328 3.778602 2.472138 1.397583 31 C 8.775985 7.727931 6.605952 5.684294 4.216198 32 H 6.481395 7.726620 9.834134 9.943763 11.270061 33 H 4.655813 5.336210 6.751325 7.325961 8.775368 34 H 3.866882 4.577480 6.214281 6.551361 7.915642 35 H 6.000116 7.045722 9.116573 8.856381 9.879457 36 H 1.080461 2.085984 4.456895 3.866958 4.915658 37 H 4.838148 3.485321 1.076911 2.222892 2.928429 38 H 6.198248 4.836659 2.707412 2.735019 2.157357 39 H 8.142843 6.863277 5.048407 4.641832 3.395250 40 H 6.929782 6.168642 5.893709 4.613159 3.395267 41 H 4.454846 3.753318 4.045629 2.656775 2.139391 42 H 2.697120 3.900251 6.114642 5.922925 7.113012 43 H 2.834322 3.580133 5.324640 5.508337 6.828150 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434867 13.667857 13.848542 12.817814 11.498630 33 H 9.651457 10.999990 11.537599 10.821938 9.449291 34 H 8.924785 10.199829 10.571773 9.741433 8.399737 35 H 11.126904 12.143252 12.047460 10.909803 9.772519 36 H 6.239834 7.305650 7.291443 6.199188 4.905422 37 H 2.879745 4.209580 5.252773 5.286090 4.298065 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309902 9.456475 9.568459 8.553151 7.270749 43 H 7.830576 9.082673 9.447229 8.639421 7.314615 31 32 33 34 35 31 C 0.000000 32 H 15.198837 0.000000 33 H 12.957066 4.151606 0.000000 34 H 11.955915 4.951228 3.554338 0.000000 35 H 13.249003 5.565092 7.021578 4.255029 0.000000 36 H 8.605687 6.627212 5.419551 4.505898 5.824213 37 H 6.583620 10.697571 7.382801 6.956930 10.032698 38 H 4.569309 12.464784 9.394209 8.842041 11.410154 39 H 2.663251 14.570159 11.730623 11.014712 13.110632 40 H 2.666899 13.131354 11.434352 10.253351 11.023321 41 H 4.587896 10.720753 8.992318 7.842345 8.908510 42 H 10.889353 4.572895 3.830743 4.513572 6.136953 43 H 10.822130 5.149070 2.785749 4.420429 7.181567 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592983 2.212054 0.000000 39 H 8.304556 4.654842 2.450001 0.000000 40 H 6.519835 6.306826 4.943204 4.287525 0.000000 41 H 4.093606 4.774371 4.283360 4.942904 2.477055 42 H 2.681769 7.088154 8.474847 10.385121 8.891406 43 H 3.388167 6.151161 7.777166 9.899486 9.171118 41 42 43 41 H 0.000000 42 H 6.533165 0.000000 43 H 6.798438 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371186 0.0584497 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7146477660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793889880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 48. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1928 1812. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000518 0.000000041 -0.000000265 2 9 -0.000000792 0.000000920 0.000000249 3 9 0.000000542 -0.000000140 0.000000021 4 8 -0.000000791 0.000000014 -0.000000080 5 1 -0.000000718 0.000000214 -0.000000123 6 7 -0.000000839 -0.000000535 -0.000000276 7 7 -0.000000390 -0.000000600 -0.000000230 8 7 -0.000000112 -0.000000388 -0.000000201 9 7 0.000000116 0.000000135 0.000000448 10 7 0.000001469 0.000000320 0.000000338 11 6 -0.000000741 -0.000000720 -0.000000394 12 6 -0.000001240 -0.000000706 -0.000000416 13 6 0.000000003 -0.000000419 -0.000000333 14 6 -0.000000834 -0.000000491 -0.000000270 15 6 -0.000000165 0.000000423 -0.000000283 16 6 -0.000000460 0.000000280 0.000000291 17 6 -0.000000229 0.000001006 0.000000313 18 6 -0.000000010 0.000000740 0.000000190 19 6 0.000000302 0.000000036 0.000000273 20 6 0.000000238 0.000000087 0.000000001 21 6 0.000000183 0.000000063 0.000000350 22 6 0.000000089 -0.000000427 -0.000000569 23 6 -0.000000463 -0.000000142 0.000000252 24 6 0.000000167 0.000000183 -0.000000218 25 6 0.000000400 0.000000002 0.000000114 26 6 0.000000198 0.000000123 0.000000176 27 6 0.000000590 -0.000000125 0.000000023 28 6 0.000000910 0.000000292 0.000000250 29 6 0.000001131 0.000000228 0.000000080 30 6 0.000000849 0.000000227 0.000000182 31 6 0.000001284 0.000000307 0.000000430 32 1 -0.000000549 -0.000000561 -0.000000238 33 1 -0.000001124 -0.000000566 -0.000000466 34 1 -0.000000760 0.000000457 -0.000000028 35 1 0.000000250 0.000000927 0.000000398 36 1 0.000000340 -0.000000203 -0.000000010 37 1 -0.000000578 0.000000052 -0.000000063 38 1 -0.000000105 0.000000094 0.000000008 39 1 0.000000413 0.000000174 0.000000153 40 1 0.000001431 0.000000246 0.000000312 41 1 0.000000919 0.000000105 0.000000192 42 1 0.000000057 -0.000000807 -0.000000243 43 1 -0.000000466 -0.000000869 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000074 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= -3.09D-11 DEPred=-4.74D-12 R= 6.52D+00 Trust test= 6.52D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00132 0.00403 0.00601 0.00790 0.01176 Eigenvalues --- 0.01246 0.01525 0.01594 0.01707 0.01812 Eigenvalues --- 0.01842 0.01876 0.02064 0.02080 0.02113 Eigenvalues --- 0.02120 0.02122 0.02182 0.02188 0.02224 Eigenvalues --- 0.02226 0.02248 0.02253 0.02259 0.02299 Eigenvalues --- 0.02348 0.02363 0.02414 0.02457 0.02535 Eigenvalues --- 0.02576 0.02579 0.03346 0.04106 0.05490 Eigenvalues --- 0.05593 0.06319 0.06345 0.06996 0.07763 Eigenvalues --- 0.08082 0.08291 0.09382 0.12776 0.13319 Eigenvalues --- 0.15708 0.15825 0.15911 0.15965 0.15981 Eigenvalues --- 0.16000 0.16006 0.16012 0.16069 0.16111 Eigenvalues --- 0.16274 0.17447 0.20432 0.22025 0.22156 Eigenvalues --- 0.22812 0.22975 0.23512 0.23659 0.23770 Eigenvalues --- 0.23893 0.24649 0.24868 0.24911 0.24969 Eigenvalues --- 0.25222 0.25302 0.25850 0.26139 0.26327 Eigenvalues --- 0.27601 0.30986 0.32899 0.34427 0.34691 Eigenvalues --- 0.34942 0.35464 0.35535 0.35799 0.35869 Eigenvalues --- 0.35892 0.35927 0.35974 0.36046 0.36178 Eigenvalues --- 0.36419 0.36602 0.37710 0.38677 0.40076 Eigenvalues --- 0.41012 0.41524 0.42374 0.42514 0.43045 Eigenvalues --- 0.43927 0.44693 0.45393 0.46138 0.46445 Eigenvalues --- 0.47141 0.47288 0.47502 0.47732 0.49835 Eigenvalues --- 0.50314 0.51500 0.52293 0.52643 0.53248 Eigenvalues --- 0.53872 0.54516 0.54884 0.56857 0.58017 Eigenvalues --- 0.62026 0.68004 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.14908077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32170969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62758 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63019 0.00000 0.00000 0.00000 0.00000 2.63019 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84501 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12289 0.00000 0.00000 -0.00000 -0.00000 2.12289 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10208 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.478021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229510 5.328492 7.763827 2 9 0 -0.197848 7.355285 1.466929 3 9 0 3.060009 10.104023 4.835245 4 8 0 2.796891 5.893050 5.092810 5 1 0 1.849043 5.717094 5.063910 6 7 0 4.816654 6.251619 1.482620 7 7 0 4.790289 8.247108 2.541866 8 7 0 4.713040 7.232777 3.431494 9 7 0 1.925705 7.700853 8.772243 10 7 0 -0.170311 9.202912 15.904713 11 6 0 4.854876 7.605694 1.393740 12 6 0 4.716526 6.055223 2.779307 13 6 0 4.480683 7.502100 4.824280 14 6 0 2.996163 7.285823 5.186105 15 6 0 2.089133 8.057268 4.171792 16 6 0 1.295014 7.348551 3.271165 17 6 0 0.562164 8.047845 2.329111 18 6 0 0.533578 9.442882 2.311056 19 6 0 1.361836 10.105904 3.179724 20 6 0 2.146599 9.442795 4.069964 21 6 0 2.645212 7.810106 6.511782 22 6 0 2.261041 7.093775 7.631285 23 6 0 1.761889 5.489022 9.381820 24 6 0 1.653995 6.826240 9.752526 25 6 0 1.265332 7.314883 11.081496 26 6 0 1.073479 6.442499 12.155713 27 6 0 0.704003 6.924046 13.397281 28 6 0 0.521502 8.297123 13.582483 29 6 0 0.714109 9.178100 12.514718 30 6 0 1.083218 8.686666 11.277156 31 6 0 0.139694 8.798049 14.864283 32 1 0 4.938624 8.132748 0.458301 33 1 0 4.646371 5.110352 3.289474 34 1 0 1.287006 6.270100 3.235129 35 1 0 -0.182596 9.943261 1.668786 36 1 0 2.664607 8.883021 6.637774 37 1 0 1.578496 4.616988 9.986519 38 1 0 1.218692 5.378709 12.031887 39 1 0 0.557906 6.246540 14.225683 40 1 0 0.572664 10.238812 12.662219 41 1 0 1.234886 9.356926 10.444215 42 1 0 4.766997 8.530537 5.010629 43 1 0 5.078322 6.830207 5.437940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046338 0.000000 3 F 5.663216 5.432748 0.000000 4 O 2.788365 4.924795 4.227039 0.000000 5 H 2.754145 4.451035 4.556739 0.964474 0.000000 6 N 6.855584 5.134546 5.400641 4.152287 4.681674 7 N 6.507286 5.179995 3.420759 4.002816 4.627375 8 N 5.344467 5.290685 3.598206 2.868181 3.628299 9 N 2.595630 7.615544 4.749929 4.191103 4.206294 10 N 9.329753 14.555552 11.566334 11.690026 11.565107 11 C 7.256459 5.059455 4.615968 4.566352 5.106074 12 C 5.617724 5.250102 4.833603 3.010581 3.681875 13 C 4.293400 5.760383 2.964531 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513163 3.611004 2.360504 2.456223 2.515935 16 C 5.013774 2.341784 3.626869 2.773537 2.486470 17 C 6.301672 1.341870 4.092408 4.156342 3.816751 18 C 7.038259 2.367615 3.632008 5.045992 4.815615 19 C 6.677613 3.596135 2.371612 4.844317 4.800956 20 C 5.529827 4.077980 1.362789 3.750971 3.867469 21 C 2.810486 5.808648 2.871391 2.389894 2.666630 22 C 1.770532 6.641823 4.185425 2.858799 2.942177 23 C 1.691845 8.364748 6.607170 4.430584 4.324807 24 C 2.555267 8.506488 6.074569 4.887740 4.821967 25 C 3.985262 9.725350 7.072186 6.342842 6.253398 26 C 4.676119 10.802757 8.422726 7.290860 7.170870 27 C 6.050518 11.972160 9.432469 8.625971 8.497818 28 C 6.751801 12.173379 9.285638 9.112162 8.999166 29 C 6.299753 11.234232 8.083000 8.379394 8.293442 30 C 4.993475 9.982698 6.885842 6.999078 6.928872 31 C 8.174450 13.479043 10.526890 10.534771 10.414483 32 H 8.280933 5.291988 5.154877 5.575118 6.049176 33 H 5.090052 5.641618 5.462848 2.699114 3.367759 34 H 4.720598 2.551265 4.516955 2.423406 1.991517 35 H 8.016475 2.595881 4.535062 6.083213 5.789206 36 H 3.753928 6.104528 2.212759 3.368135 3.628399 37 H 2.422894 9.123436 7.670597 5.202039 5.051287 38 H 4.386412 10.841207 8.804016 7.134848 7.004609 39 H 6.737408 12.829119 10.455669 9.409962 9.267439 40 H 7.130963 11.586326 8.213804 9.007152 8.933609 41 H 4.939842 9.308650 5.945567 6.563218 6.524817 42 H 4.926665 6.211982 2.328181 3.293085 4.053733 43 H 3.972484 6.624395 3.892904 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974740 6.879087 6.042511 0.000000 10 N 15.542738 14.285894 13.539192 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939233 15.439299 12 C 1.315292 2.205942 1.346103 6.812640 14.354978 13 C 3.583751 2.420807 1.437490 4.706786 12.136742 14 C 4.254358 3.336908 2.455430 3.765438 11.339768 15 C 4.234546 3.160528 2.848282 4.617131 12.003292 16 C 4.099281 3.681879 3.423742 5.548310 12.852718 17 C 4.695068 4.238161 4.371425 6.594968 13.644328 18 C 5.405109 4.427497 4.858790 6.835175 13.613983 19 C 5.447150 3.951743 4.421404 6.113795 12.848665 20 C 4.899709 3.279306 3.446512 5.019421 12.061795 21 C 5.695306 4.533493 3.754650 2.374724 9.904253 22 C 6.711666 5.799091 4.865168 1.335208 8.877474 23 C 8.503558 7.972653 6.867048 2.300133 7.750775 24 C 8.872651 7.990545 7.034093 1.341539 6.842957 25 C 10.289841 9.285453 8.391422 2.432635 5.374862 26 C 11.312061 10.464098 9.485934 3.709125 4.818910 27 C 12.622409 11.674256 10.746376 4.846335 3.499267 28 C 13.001504 11.837240 11.033784 5.046358 2.586853 29 C 12.128576 10.813869 10.113392 4.201945 3.503552 30 C 10.761084 9.499519 8.766060 2.820673 4.822046 31 C 14.402332 13.182319 12.412665 6.442564 1.158667 32 H 2.145403 2.091967 3.114597 8.853578 16.304542 33 H 2.143877 3.227827 2.128216 6.646313 14.110057 34 H 3.940818 4.081932 3.564129 5.754531 13.086004 35 H 6.217345 5.326236 5.866951 7.741604 14.255170 36 H 6.175046 4.658258 4.147242 2.549403 9.696146 37 H 9.245214 8.883481 7.722439 3.332453 7.688566 38 H 11.180087 10.537766 9.466509 4.064172 5.617173 39 H 13.435871 12.586775 11.608287 5.807401 3.477006 40 H 12.605261 11.143464 10.553921 4.837755 3.484087 41 H 10.138155 8.736115 8.110969 2.452611 5.640508 42 H 4.200331 2.485088 2.044691 4.786550 11.979572 43 H 4.005970 3.236945 2.078778 4.670610 11.947017 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204169 1.543208 0.000000 15 C 3.945989 3.584744 2.540367 1.564181 0.000000 16 C 4.032799 3.690714 3.547426 2.562194 1.394286 17 C 4.415631 4.629465 4.677446 3.829810 2.393156 18 C 4.784386 5.403013 5.065823 4.356964 2.793209 19 C 4.652110 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443644 3.127817 2.572948 1.390452 21 C 5.578419 4.615336 2.512267 1.468148 2.417823 22 C 6.774733 5.536216 3.601780 2.560506 3.595270 23 C 8.823621 7.255594 5.675869 4.728208 5.817849 24 C 8.984570 7.655021 5.721412 4.781718 5.731437 25 C 10.335474 9.078757 7.037491 6.144287 6.998128 26 C 11.466127 10.066716 8.153631 7.278966 8.208656 27 C 12.719253 11.384049 9.385830 8.532778 9.397470 28 C 12.954600 11.803938 9.644340 8.811688 9.543380 29 C 11.970571 10.979524 8.725760 7.905508 8.529442 30 C 10.633712 9.609311 7.388205 6.536254 7.203763 31 C 14.321669 13.210494 11.014778 10.203597 10.893964 32 H 1.076961 3.122900 4.434997 5.180981 4.681379 33 H 3.140703 1.076092 2.846671 3.324615 4.000283 34 H 4.231339 3.466346 3.773963 2.785537 2.171339 35 H 5.560215 6.352282 6.136984 5.434889 3.870757 36 H 5.824838 5.205246 2.914419 2.183647 2.663476 37 H 9.669689 7.991224 6.587508 5.672427 6.775495 38 H 11.460867 9.914775 8.191396 7.325382 8.349458 39 H 13.600369 12.179912 10.264063 9.420148 10.329769 40 H 12.338934 11.504172 9.175811 8.395581 8.896414 41 H 9.903648 9.042891 6.749759 5.919399 6.462364 42 H 3.734293 3.332945 1.083690 2.171625 2.845802 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359445 0.000000 21 C 3.540857 4.678712 4.977052 4.245038 2.979390 22 C 4.473115 5.648848 6.066899 5.449576 4.267786 23 C 6.404367 7.597870 8.193745 7.742198 6.632958 24 C 6.512274 7.602073 7.967284 7.351413 6.275391 25 C 7.810460 8.811125 9.054527 8.380758 7.380124 26 C 8.933376 9.969990 10.305875 9.699075 8.690955 27 C 10.152227 11.125981 11.370047 10.721727 9.768522 28 C 10.383707 11.256206 11.329517 10.592225 9.718103 29 C 9.440761 10.249252 10.208693 9.403323 8.569479 30 C 8.119809 8.985939 9.014705 8.225586 7.324352 31 C 11.740366 12.564706 12.575948 11.820873 10.998213 32 H 4.669376 4.760309 4.955157 4.908452 4.749288 33 H 4.030070 5.121710 6.053361 5.979612 5.062420 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382494 36 H 3.945179 4.866453 4.855431 3.892398 2.678680 37 H 7.255189 8.452196 9.126546 8.746862 7.656160 38 H 8.979774 10.084602 10.558477 10.036316 8.987215 39 H 11.034456 12.032172 12.335944 11.728350 10.764694 40 H 9.852273 10.562840 10.381792 9.516205 8.771418 41 H 7.449150 8.247495 8.163792 7.304102 6.439695 42 H 4.059248 5.010405 5.103127 4.174819 2.929770 43 H 4.390560 5.616329 6.103947 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543469 1.468330 0.000000 26 C 6.016199 4.722808 3.012891 2.501912 1.397070 27 C 7.208571 5.974938 4.393444 3.767797 2.414685 28 C 7.398793 6.315916 5.202842 4.256126 2.788013 29 C 6.452581 5.530400 4.951988 3.747577 2.414446 30 C 5.090871 4.149330 3.778600 2.472138 1.397583 31 C 8.775986 7.727932 6.605951 5.684294 4.216198 32 H 6.481394 7.726617 9.834130 9.943760 11.270060 33 H 4.655811 5.336205 6.751318 7.325955 8.775362 34 H 3.866885 4.577485 6.214290 6.551369 7.915650 35 H 6.000121 7.045731 9.116587 8.856395 9.879473 36 H 1.080461 2.085984 4.456895 3.866958 4.915658 37 H 4.838149 3.485322 1.076911 2.222892 2.928427 38 H 6.198243 4.836656 2.707414 2.735018 2.157356 39 H 8.142841 6.863277 5.048408 4.641832 3.395250 40 H 6.929787 6.168644 5.893707 4.613160 3.395267 41 H 4.454851 3.753321 4.045627 2.656776 2.139391 42 H 2.697119 3.900248 6.114637 5.922921 7.113009 43 H 2.834319 3.580126 5.324631 5.508328 6.828142 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410030 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428187 2.448438 3.710812 32 H 12.434860 13.667852 13.848543 12.817819 11.498634 33 H 9.651444 10.999978 11.537594 10.821940 9.449293 34 H 8.924804 10.199847 10.571781 9.741429 8.399733 35 H 11.126936 12.143283 12.047477 10.909803 9.772517 36 H 6.239831 7.305647 7.291444 6.199192 4.905427 37 H 2.879746 4.209579 5.252770 5.286086 4.298061 38 H 1.080772 2.125387 3.377508 3.863043 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149340 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309886 9.456461 9.568458 8.553163 7.270761 43 H 7.830553 9.082653 9.447224 8.639430 7.314625 31 32 33 34 35 31 C 0.000000 32 H 15.198838 0.000000 33 H 12.957062 4.151606 0.000000 34 H 11.955922 4.951217 3.554336 0.000000 35 H 13.249020 5.565081 7.021578 4.255029 0.000000 36 H 8.605688 6.627213 5.419551 4.505900 5.824218 37 H 6.583617 10.697568 7.382795 6.956939 10.032712 38 H 4.569309 12.464771 9.394189 8.842069 11.410197 39 H 2.663251 14.570150 11.730607 11.014736 13.110673 40 H 2.666899 13.131364 11.434358 10.253340 11.023309 41 H 4.587896 10.720763 8.992326 7.842329 8.908490 42 H 10.889353 4.572896 3.830743 4.513570 6.136952 43 H 10.822126 5.149071 2.785748 4.420427 7.181566 36 37 38 39 40 36 H 0.000000 37 H 5.531073 0.000000 38 H 6.592975 2.212060 0.000000 39 H 8.304552 4.654843 2.450002 0.000000 40 H 6.519842 6.306820 4.943205 4.287525 0.000000 41 H 4.093615 4.774366 4.283360 4.942904 2.477056 42 H 2.681770 7.088151 8.474819 10.385100 8.891427 43 H 3.388166 6.151154 7.777129 9.899458 9.171137 41 42 43 41 H 0.000000 42 H 6.533191 0.000000 43 H 6.798463 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371189 0.0584497 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145414916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792827090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000036 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1896 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1965 726. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 0.000000023 0.000000007 2 9 -0.000000719 0.000000923 0.000000224 3 9 0.000000563 -0.000000202 0.000000046 4 8 -0.000000710 -0.000000050 -0.000000061 5 1 -0.000000808 0.000000162 -0.000000070 6 7 -0.000001165 -0.000000494 -0.000000427 7 7 -0.000000114 -0.000000661 -0.000000141 8 7 -0.000000619 -0.000000490 -0.000000273 9 7 0.000000192 0.000000036 0.000000239 10 7 0.000001505 0.000000299 0.000000308 11 6 -0.000000659 -0.000000703 -0.000000406 12 6 -0.000000708 -0.000000571 -0.000000283 13 6 -0.000000227 -0.000000597 -0.000000381 14 6 -0.000000465 -0.000000189 -0.000000162 15 6 -0.000000026 0.000000054 0.000000132 16 6 -0.000000477 0.000000279 0.000000107 17 6 -0.000000448 0.000000643 0.000000152 18 6 -0.000000049 0.000000656 0.000000132 19 6 0.000000383 0.000000689 0.000000292 20 6 0.000000338 0.000000150 0.000000131 21 6 0.000000049 -0.000000051 0.000000098 22 6 -0.000000091 -0.000000337 -0.000000135 23 6 -0.000000379 -0.000000060 -0.000000120 24 6 0.000000179 0.000000087 -0.000000184 25 6 0.000000363 0.000000117 0.000000098 26 6 0.000000208 0.000000074 0.000000154 27 6 0.000000478 0.000000237 0.000000153 28 6 0.000000943 0.000000236 0.000000266 29 6 0.000001133 0.000000104 0.000000311 30 6 0.000000825 0.000000204 0.000000220 31 6 0.000001330 0.000000196 0.000000119 32 1 -0.000000565 -0.000000551 -0.000000274 33 1 -0.000001125 -0.000000612 -0.000000417 34 1 -0.000000806 0.000000449 -0.000000002 35 1 0.000000118 0.000000987 0.000000317 36 1 0.000000346 -0.000000156 -0.000000015 37 1 -0.000000533 0.000000122 -0.000000115 38 1 -0.000000135 0.000000076 -0.000000003 39 1 0.000000400 0.000000181 0.000000072 40 1 0.000001487 0.000000190 0.000000289 41 1 0.000000965 0.000000101 0.000000209 42 1 0.000000052 -0.000000728 -0.000000243 43 1 -0.000000443 -0.000000826 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000481 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 0.000000060 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -4.55D-12 DEPred=-8.48D-12 R= 5.36D-01 Trust test= 5.36D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00080 0.00422 0.00601 0.00797 0.01185 Eigenvalues --- 0.01244 0.01530 0.01601 0.01704 0.01840 Eigenvalues --- 0.01861 0.01880 0.02080 0.02109 0.02114 Eigenvalues --- 0.02120 0.02122 0.02182 0.02188 0.02225 Eigenvalues --- 0.02227 0.02250 0.02255 0.02260 0.02300 Eigenvalues --- 0.02351 0.02387 0.02414 0.02478 0.02538 Eigenvalues --- 0.02574 0.02579 0.03393 0.04151 0.05497 Eigenvalues --- 0.05595 0.06351 0.06387 0.07019 0.07797 Eigenvalues --- 0.08086 0.08292 0.09389 0.12788 0.13319 Eigenvalues --- 0.15713 0.15833 0.15920 0.15968 0.15982 Eigenvalues --- 0.16001 0.16006 0.16012 0.16068 0.16112 Eigenvalues --- 0.16303 0.17466 0.20567 0.22039 0.22219 Eigenvalues --- 0.22829 0.22983 0.23505 0.23658 0.23756 Eigenvalues --- 0.23900 0.24657 0.24873 0.24911 0.24976 Eigenvalues --- 0.25255 0.25393 0.25853 0.26199 0.26341 Eigenvalues --- 0.27630 0.31048 0.32919 0.34437 0.34709 Eigenvalues --- 0.34947 0.35466 0.35539 0.35801 0.35869 Eigenvalues --- 0.35894 0.35935 0.35974 0.36049 0.36190 Eigenvalues --- 0.36419 0.36609 0.37740 0.38761 0.40147 Eigenvalues --- 0.40946 0.41546 0.42382 0.42573 0.43075 Eigenvalues --- 0.43934 0.44668 0.45417 0.46141 0.46498 Eigenvalues --- 0.47151 0.47281 0.47480 0.47784 0.49846 Eigenvalues --- 0.50422 0.51571 0.52300 0.52659 0.53350 Eigenvalues --- 0.53936 0.54532 0.54906 0.56864 0.58241 Eigenvalues --- 0.62165 0.68061 1.28773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.05040517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31234 0.68766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 -0.00000 0.00000 2.59119 R29 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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=-1.656928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328492 7.763828 2 9 0 -0.197852 7.355270 1.466935 3 9 0 3.060001 10.104023 4.835242 4 8 0 2.796900 5.893050 5.092811 5 1 0 1.849053 5.717090 5.063914 6 7 0 4.816657 6.251626 1.482618 7 7 0 4.790286 8.247115 2.541864 8 7 0 4.713041 7.232784 3.431492 9 7 0 1.925706 7.700852 8.772243 10 7 0 -0.170312 9.202915 15.904711 11 6 0 4.854874 7.605702 1.393738 12 6 0 4.716532 6.055230 2.779305 13 6 0 4.480685 7.502106 4.824278 14 6 0 2.996166 7.285823 5.186105 15 6 0 2.089132 8.057264 4.171793 16 6 0 1.295013 7.348543 3.271168 17 6 0 0.562159 8.047834 2.329115 18 6 0 0.533567 9.442871 2.311060 19 6 0 1.361824 10.105897 3.179726 20 6 0 2.146592 9.442791 4.069964 21 6 0 2.645214 7.810107 6.511782 22 6 0 2.261044 7.093775 7.631285 23 6 0 1.761896 5.489022 9.381820 24 6 0 1.653997 6.826240 9.752526 25 6 0 1.265332 7.314882 11.081495 26 6 0 1.073447 6.442496 12.155705 27 6 0 0.703971 6.924044 13.397272 28 6 0 0.521501 8.297124 13.582481 29 6 0 0.714140 9.178103 12.514725 30 6 0 1.083249 8.686669 11.277162 31 6 0 0.139693 8.798051 14.864281 32 1 0 4.938619 8.132757 0.458299 33 1 0 4.646381 5.110359 3.289472 34 1 0 1.287009 6.270092 3.235133 35 1 0 -0.182611 9.943247 1.668792 36 1 0 2.664605 8.883021 6.637773 37 1 0 1.578507 4.616987 9.986520 38 1 0 1.218633 5.378704 12.031873 39 1 0 0.557848 6.246536 14.225668 40 1 0 0.572719 10.238818 12.662231 41 1 0 1.234941 9.356931 10.444228 42 1 0 4.766995 8.530544 5.010627 43 1 0 5.078328 6.830216 5.437938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046334 0.000000 3 F 5.663216 5.432748 0.000000 4 O 2.788365 4.924795 4.227039 0.000000 5 H 2.754143 4.451035 4.556739 0.964474 0.000000 6 N 6.855586 5.134548 5.400638 4.152288 4.681675 7 N 6.507288 5.179998 3.420756 4.002817 4.627376 8 N 5.344469 5.290686 3.598204 2.868182 3.628299 9 N 2.595630 7.615540 4.749930 4.191103 4.206292 10 N 9.329754 14.555546 11.566333 11.690026 11.565107 11 C 7.256461 5.059458 4.615965 4.566353 5.106076 12 C 5.617727 5.250104 4.833601 3.010582 3.681876 13 C 4.293402 5.760384 2.964529 2.344419 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513161 3.611004 2.360504 2.456223 2.515935 16 C 5.013771 2.341784 3.626869 2.773537 2.486471 17 C 6.301668 1.341870 4.092408 4.156342 3.816751 18 C 7.038256 2.367615 3.632008 5.045993 4.815615 19 C 6.677610 3.596135 2.371612 4.844318 4.800956 20 C 5.529825 4.077980 1.362789 3.750971 3.867469 21 C 2.810486 5.808647 2.871391 2.389894 2.666630 22 C 1.770532 6.641820 4.185425 2.858799 2.942176 23 C 1.691845 8.364742 6.607169 4.430584 4.324804 24 C 2.555267 8.506482 6.074569 4.887741 4.821965 25 C 3.985262 9.725344 7.072186 6.342842 6.253396 26 C 4.676119 10.802739 8.422728 7.290860 7.170863 27 C 6.050519 11.972143 9.432471 8.625971 8.497813 28 C 6.751802 12.173374 9.285637 9.112163 8.999165 29 C 6.299753 11.234238 8.082997 8.379395 8.293445 30 C 4.993476 9.982705 6.885839 6.999079 6.928875 31 C 8.174451 13.479037 10.526889 10.534771 10.414482 32 H 8.280935 5.291991 5.154874 5.575119 6.049178 33 H 5.090056 5.641619 5.462846 2.699114 3.367760 34 H 4.720595 2.551265 4.516955 2.423406 1.991518 35 H 8.016470 2.595881 4.535062 6.083213 5.789206 36 H 3.753928 6.104527 2.212759 3.368135 3.628399 37 H 2.422894 9.123431 7.670597 5.202038 5.051285 38 H 4.386413 10.841179 8.804020 7.134848 7.004598 39 H 6.737408 12.829094 10.455672 9.409962 9.267431 40 H 7.130963 11.586340 8.213799 9.007153 8.933615 41 H 4.939842 9.308669 5.945562 6.563219 6.524826 42 H 4.926666 6.211983 2.328180 3.293084 4.053733 43 H 3.972487 6.624396 3.892903 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974741 6.879087 6.042511 0.000000 10 N 15.542739 14.285893 13.539192 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939233 15.439298 12 C 1.315292 2.205942 1.346103 6.812642 14.354980 13 C 3.583751 2.420807 1.437490 4.706787 12.136742 14 C 4.254359 3.336908 2.455430 3.765438 11.339768 15 C 4.234546 3.160529 2.848282 4.617129 12.003290 16 C 4.099282 3.681881 3.423743 5.548307 12.852714 17 C 4.695069 4.238164 4.371426 6.594965 13.644322 18 C 5.405110 4.427500 4.858791 6.835171 13.613976 19 C 5.447150 3.951744 4.421404 6.113792 12.848660 20 C 4.899708 3.279306 3.446511 5.019419 12.061792 21 C 5.695307 4.533493 3.754650 2.374724 9.904252 22 C 6.711668 5.799091 4.865169 1.335207 8.877473 23 C 8.503560 7.972655 6.867050 2.300133 7.750776 24 C 8.872653 7.990546 7.034095 1.341539 6.842957 25 C 10.289843 9.285454 8.391423 2.432635 5.374862 26 C 11.312066 10.464104 9.485942 3.709126 4.818910 27 C 12.622414 11.674261 10.746383 4.846335 3.499267 28 C 13.001505 11.837240 11.033785 5.046358 2.586853 29 C 12.128573 10.813863 10.113387 4.201944 3.503552 30 C 10.761081 9.499514 8.766055 2.820672 4.822046 31 C 14.402333 13.182318 12.412665 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853578 16.304540 33 H 2.143877 3.227827 2.128216 6.646315 14.110060 34 H 3.940821 4.081935 3.564131 5.754528 13.086001 35 H 6.217347 5.326238 5.866952 7.741599 14.255161 36 H 6.175046 4.658257 4.147241 2.549403 9.696145 37 H 9.245216 8.883482 7.722440 3.332453 7.688568 38 H 11.180097 10.537777 9.466523 4.064174 5.617173 39 H 13.435878 12.586783 11.608297 5.807402 3.477006 40 H 12.605255 11.143454 10.553912 4.837753 3.484087 41 H 10.138148 8.736104 8.110958 2.452608 5.640508 42 H 4.200331 2.485088 2.044691 4.786551 11.979572 43 H 4.005969 3.236945 2.078778 4.670613 11.947019 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204170 1.543208 0.000000 15 C 3.945989 3.584744 2.540367 1.564181 0.000000 16 C 4.032801 3.690715 3.547426 2.562194 1.394286 17 C 4.415633 4.629466 4.677447 3.829810 2.393157 18 C 4.784388 5.403014 5.065824 4.356964 2.793209 19 C 4.652110 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443643 3.127817 2.572948 1.390453 21 C 5.578419 4.615337 2.512267 1.468148 2.417822 22 C 6.774734 5.536218 3.601781 2.560506 3.595268 23 C 8.823623 7.255597 5.675871 4.728208 5.817846 24 C 8.984571 7.655024 5.721414 4.781719 5.731434 25 C 10.335475 9.078759 7.037493 6.144287 6.998126 26 C 11.466132 10.066723 8.153641 7.278968 8.208650 27 C 12.719257 11.384056 9.385838 8.532779 9.397464 28 C 12.954600 11.803940 9.644341 8.811687 9.543378 29 C 11.970567 10.979521 8.725754 7.905506 8.529443 30 C 10.633707 9.609308 7.388198 6.536253 7.203765 31 C 14.321668 13.210495 11.014779 10.203596 10.893961 32 H 1.076961 3.122900 4.434997 5.180981 4.681379 33 H 3.140703 1.076092 2.846671 3.324616 4.000283 34 H 4.231342 3.466349 3.773964 2.785538 2.171339 35 H 5.560218 6.352284 6.136985 5.434889 3.870757 36 H 5.824837 5.205246 2.914419 2.183647 2.663476 37 H 9.669690 7.991226 6.587510 5.672427 6.775492 38 H 11.460877 9.914787 8.191413 7.325385 8.349450 39 H 13.600375 12.179921 10.264075 9.420149 10.329761 40 H 12.338926 11.504166 9.175799 8.395578 8.896417 41 H 9.903640 9.042883 6.749745 5.919396 6.462369 42 H 3.734293 3.332945 1.083690 2.171625 2.845802 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366141 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359446 0.000000 21 C 3.540855 4.678711 4.977050 4.245037 2.979389 22 C 4.473113 5.648845 6.066896 5.449574 4.267785 23 C 6.404363 7.597865 8.193739 7.742194 6.632956 24 C 6.512270 7.602068 7.967279 7.351409 6.275389 25 C 7.810456 8.811120 9.054521 8.380753 7.380121 26 C 8.933364 9.969975 10.305860 9.699065 8.690950 27 C 10.152217 11.125966 11.370032 10.721717 9.768517 28 C 10.383704 11.256201 11.329511 10.592220 9.718100 29 C 9.440764 10.249256 10.208696 9.403323 8.569478 30 C 8.119813 8.985945 9.014709 8.225587 7.324352 31 C 11.740362 12.564701 12.575941 11.820867 10.998210 32 H 4.669378 4.760312 4.955159 4.908453 4.749287 33 H 4.030071 5.121711 6.053362 5.979612 5.062419 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382494 36 H 3.945178 4.866452 4.855430 3.892397 2.678680 37 H 7.255186 8.452191 9.126540 8.746858 7.656158 38 H 8.979758 10.084579 10.558455 10.036302 8.987208 39 H 11.034441 12.032152 12.335924 11.728337 10.764687 40 H 9.852282 10.562851 10.381801 9.516210 8.771419 41 H 7.449161 8.247510 8.163805 7.304111 6.439698 42 H 4.059249 5.010406 5.103127 4.174820 2.929770 43 H 4.390560 5.616329 6.103947 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543469 1.468330 0.000000 26 C 6.016201 4.722809 3.012891 2.501913 1.397070 27 C 7.208572 5.974939 4.393444 3.767797 2.414685 28 C 7.398793 6.315916 5.202842 4.256126 2.788013 29 C 6.452579 5.530399 4.951990 3.747577 2.414446 30 C 5.090869 4.149329 3.778601 2.472138 1.397583 31 C 8.775985 7.727931 6.605952 5.684295 4.216198 32 H 6.481394 7.726618 9.834131 9.943761 11.270060 33 H 4.655812 5.336208 6.751322 7.325958 8.775365 34 H 3.866884 4.577483 6.214286 6.551365 7.915646 35 H 6.000119 7.045727 9.116580 8.856388 9.879465 36 H 1.080461 2.085984 4.456895 3.866958 4.915658 37 H 4.838149 3.485322 1.076911 2.222892 2.928428 38 H 6.198246 4.836658 2.707413 2.735019 2.157356 39 H 8.142843 6.863277 5.048408 4.641832 3.395250 40 H 6.929784 6.168643 5.893709 4.613159 3.395267 41 H 4.454847 3.753319 4.045628 2.656775 2.139391 42 H 2.697119 3.900249 6.114639 5.922923 7.113010 43 H 2.834320 3.580129 5.324635 5.508332 6.828146 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428187 2.448438 3.710812 32 H 12.434864 13.667855 13.848542 12.817814 11.498630 33 H 9.651452 10.999985 11.537597 10.821938 9.449291 34 H 8.924793 10.199836 10.571777 9.741433 8.399738 35 H 11.126917 12.143264 12.047468 10.909806 9.772521 36 H 6.239833 7.305649 7.291443 6.199189 4.905423 37 H 2.879746 4.209580 5.252772 5.286089 4.298064 38 H 1.080772 2.125387 3.377508 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309896 9.456470 9.568458 8.553154 7.270751 43 H 7.830568 9.082665 9.447226 8.639423 7.314617 31 32 33 34 35 31 C 0.000000 32 H 15.198837 0.000000 33 H 12.957064 4.151606 0.000000 34 H 11.955919 4.951221 3.554338 0.000000 35 H 13.249011 5.565084 7.021579 4.255029 0.000000 36 H 8.605687 6.627212 5.419551 4.505899 5.824216 37 H 6.583619 10.697569 7.382798 6.956935 10.032706 38 H 4.569309 12.464779 9.394202 8.842052 11.410170 39 H 2.663251 14.570156 11.730617 11.014721 13.110648 40 H 2.666899 13.131357 11.434353 10.253349 11.023320 41 H 4.587896 10.720755 8.992320 7.842342 8.908507 42 H 10.889352 4.572896 3.830742 4.513571 6.136953 43 H 10.822128 5.149071 2.785748 4.420428 7.181566 36 37 38 39 40 36 H 0.000000 37 H 5.531073 0.000000 38 H 6.592980 2.212056 0.000000 39 H 8.304555 4.654842 2.450002 0.000000 40 H 6.519836 6.306824 4.943205 4.287525 0.000000 41 H 4.093608 4.774369 4.283360 4.942904 2.477055 42 H 2.681770 7.088152 8.474837 10.385114 8.891411 43 H 3.388166 6.151157 7.777154 9.899476 9.171123 41 42 43 41 H 0.000000 42 H 6.533172 0.000000 43 H 6.798444 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371187 0.0584497 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7146104879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793517065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1747 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2126 382. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 0.000000004 -0.000000091 2 9 -0.000000734 0.000000926 0.000000233 3 9 0.000000550 -0.000000159 0.000000056 4 8 -0.000000798 -0.000000083 -0.000000078 5 1 -0.000000703 0.000000204 -0.000000082 6 7 -0.000001086 -0.000000529 -0.000000324 7 7 -0.000000222 -0.000000602 -0.000000210 8 7 -0.000000464 -0.000000502 -0.000000239 9 7 0.000000152 0.000000003 0.000000321 10 7 0.000001485 0.000000315 0.000000348 11 6 -0.000000648 -0.000000674 -0.000000391 12 6 -0.000000871 -0.000000658 -0.000000356 13 6 -0.000000144 -0.000000547 -0.000000352 14 6 -0.000000597 -0.000000328 -0.000000160 15 6 -0.000000097 0.000000219 -0.000000044 16 6 -0.000000466 0.000000306 0.000000165 17 6 -0.000000383 0.000000753 0.000000211 18 6 -0.000000068 0.000000599 0.000000121 19 6 0.000000388 0.000000588 0.000000309 20 6 0.000000309 0.000000048 0.000000094 21 6 0.000000087 -0.000000040 0.000000223 22 6 0.000000002 -0.000000282 -0.000000301 23 6 -0.000000395 -0.000000034 0.000000039 24 6 0.000000158 0.000000113 -0.000000212 25 6 0.000000385 0.000000047 0.000000098 26 6 0.000000206 0.000000104 0.000000156 27 6 0.000000526 0.000000141 0.000000110 28 6 0.000000927 0.000000262 0.000000292 29 6 0.000001118 0.000000132 0.000000251 30 6 0.000000822 0.000000208 0.000000222 31 6 0.000001342 0.000000196 0.000000121 32 1 -0.000000559 -0.000000549 -0.000000265 33 1 -0.000001128 -0.000000577 -0.000000433 34 1 -0.000000788 0.000000458 -0.000000005 35 1 0.000000162 0.000000978 0.000000329 36 1 0.000000349 -0.000000173 -0.000000018 37 1 -0.000000542 0.000000118 -0.000000111 38 1 -0.000000118 0.000000100 0.000000004 39 1 0.000000412 0.000000190 0.000000083 40 1 0.000001469 0.000000193 0.000000290 41 1 0.000000942 0.000000100 0.000000205 42 1 0.000000062 -0.000000740 -0.000000246 43 1 -0.000000454 -0.000000829 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001485 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000046 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= 5.91D-12 DEPred=-1.66D-11 R=-3.57D-01 Trust test=-3.57D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00394 0.00601 0.00780 0.01182 Eigenvalues --- 0.01242 0.01526 0.01594 0.01703 0.01831 Eigenvalues --- 0.01843 0.01877 0.02072 0.02079 0.02115 Eigenvalues --- 0.02120 0.02122 0.02182 0.02188 0.02225 Eigenvalues --- 0.02227 0.02249 0.02253 0.02259 0.02299 Eigenvalues --- 0.02350 0.02383 0.02416 0.02470 0.02537 Eigenvalues --- 0.02572 0.02581 0.03394 0.04132 0.05500 Eigenvalues --- 0.05595 0.06307 0.06355 0.06994 0.07778 Eigenvalues --- 0.08083 0.08290 0.09393 0.12783 0.13320 Eigenvalues --- 0.15704 0.15821 0.15894 0.15963 0.15980 Eigenvalues --- 0.16000 0.16006 0.16012 0.16064 0.16113 Eigenvalues --- 0.16261 0.17317 0.20412 0.22034 0.22182 Eigenvalues --- 0.22815 0.22981 0.23498 0.23658 0.23762 Eigenvalues --- 0.23890 0.24633 0.24874 0.24912 0.24985 Eigenvalues --- 0.25259 0.25349 0.25852 0.26171 0.26362 Eigenvalues --- 0.27629 0.30872 0.32913 0.34465 0.34666 Eigenvalues --- 0.34951 0.35469 0.35531 0.35800 0.35869 Eigenvalues --- 0.35894 0.35932 0.35974 0.36052 0.36192 Eigenvalues --- 0.36421 0.36614 0.37749 0.38795 0.40133 Eigenvalues --- 0.40924 0.41543 0.42374 0.42555 0.43072 Eigenvalues --- 0.43900 0.44690 0.45429 0.46143 0.46492 Eigenvalues --- 0.47157 0.47283 0.47461 0.47836 0.49854 Eigenvalues --- 0.50461 0.51541 0.52291 0.52648 0.53337 Eigenvalues --- 0.53733 0.54542 0.54924 0.56870 0.58468 Eigenvalues --- 0.62228 0.67989 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.76242018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08329495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63019 -0.00000 0.00000 0.00000 0.00000 2.63019 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A36 2.05197 -0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12289 0.00000 0.00000 0.00000 0.00000 2.12289 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86827 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26449 0.00000 0.00000 -0.00000 -0.00000 1.26449 D8 0.00419 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0.00000 -0.00000 -0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07269 -0.00000 0.00000 -0.00000 -0.00000 -0.07269 D40 -3.11432 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09468 D43 -2.20375 -0.00000 0.00000 -0.00000 -0.00000 -2.20375 D44 1.03780 -0.00000 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D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.531151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229523 5.328494 7.763830 2 9 0 -0.197843 7.355257 1.466921 3 9 0 3.059984 10.104026 4.835242 4 8 0 2.796899 5.893052 5.092813 5 1 0 1.849053 5.717088 5.063914 6 7 0 4.816665 6.251631 1.482623 7 7 0 4.790284 8.247121 2.541868 8 7 0 4.713040 7.232790 3.431496 9 7 0 1.925699 7.700853 8.772243 10 7 0 -0.170300 9.202914 15.904715 11 6 0 4.854878 7.605706 1.393742 12 6 0 4.716538 6.055236 2.779310 13 6 0 4.480679 7.502113 4.824281 14 6 0 2.996161 7.285826 5.186105 15 6 0 2.089126 8.057261 4.171790 16 6 0 1.295015 7.348537 3.271162 17 6 0 0.562161 8.047824 2.329105 18 6 0 0.533564 9.442861 2.311049 19 6 0 1.361814 10.105891 3.179718 20 6 0 2.146580 9.442790 4.069960 21 6 0 2.645204 7.810109 6.511781 22 6 0 2.261039 7.093776 7.631285 23 6 0 1.761901 5.489022 9.381822 24 6 0 1.653996 6.826240 9.752527 25 6 0 1.265333 7.314882 11.081497 26 6 0 1.073422 6.442493 12.155700 27 6 0 0.703949 6.924041 13.397268 28 6 0 0.521507 8.297124 13.582484 29 6 0 0.714171 9.178105 12.514734 30 6 0 1.083276 8.686671 11.277171 31 6 0 0.139702 8.798050 14.864285 32 1 0 4.938623 8.132761 0.458303 33 1 0 4.646389 5.110365 3.289479 34 1 0 1.287015 6.270086 3.235127 35 1 0 -0.182613 9.943233 1.668777 36 1 0 2.664589 8.883024 6.637771 37 1 0 1.578522 4.616986 9.986523 38 1 0 1.218584 5.378698 12.031862 39 1 0 0.557806 6.246531 14.225658 40 1 0 0.572771 10.238822 12.662246 41 1 0 1.234987 9.356935 10.444241 42 1 0 4.766985 8.530553 5.010629 43 1 0 5.078323 6.830227 5.437943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046342 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924796 4.227039 0.000000 5 H 2.754143 4.451038 4.556739 0.964474 0.000000 6 N 6.855584 5.134542 5.400641 4.152288 4.681677 7 N 6.507286 5.179994 3.420760 4.002817 4.627378 8 N 5.344466 5.290682 3.598206 2.868182 3.628300 9 N 2.595630 7.615549 4.749928 4.191103 4.206293 10 N 9.329754 14.555566 11.566329 11.690026 11.565109 11 C 7.256459 5.059453 4.615969 4.566354 5.106078 12 C 5.617725 5.250100 4.833604 3.010583 3.681878 13 C 4.293398 5.760382 2.964531 2.344419 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513163 3.611004 2.360504 2.456223 2.515936 16 C 5.013776 2.341784 3.626869 2.773537 2.486473 17 C 6.301674 1.341870 4.092408 4.156342 3.816754 18 C 7.038261 2.367615 3.632008 5.045993 4.815617 19 C 6.677614 3.596136 2.371612 4.844318 4.800957 20 C 5.529827 4.077980 1.362790 3.750971 3.867470 21 C 2.810486 5.808650 2.871390 2.389894 2.666629 22 C 1.770532 6.641826 4.185424 2.858799 2.942175 23 C 1.691845 8.364752 6.607168 4.430583 4.324805 24 C 2.555267 8.506493 6.074568 4.887740 4.821965 25 C 3.985262 9.725357 7.072185 6.342841 6.253397 26 C 4.676119 10.802742 8.422728 7.290860 7.170860 27 C 6.050519 11.972149 9.432470 8.625970 8.497811 28 C 6.751802 12.173391 9.285635 9.112162 8.999167 29 C 6.299754 11.234265 8.082993 8.379395 8.293450 30 C 4.993476 9.982732 6.885835 6.999079 6.928881 31 C 8.174451 13.479056 10.526886 10.534771 10.414484 32 H 8.280933 5.291985 5.154878 5.575120 6.049180 33 H 5.090053 5.641616 5.462848 2.699115 3.367762 34 H 4.720600 2.551265 4.516955 2.423407 1.991521 35 H 8.016476 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104529 2.212757 3.368135 3.628398 37 H 2.422893 9.123443 7.670595 5.202037 5.051286 38 H 4.386413 10.841172 8.804023 7.134847 7.004591 39 H 6.737408 12.829094 10.455672 9.409961 9.267426 40 H 7.130964 11.586376 8.213793 9.007153 8.933624 41 H 4.939843 9.308705 5.945556 6.563219 6.524836 42 H 4.926663 6.211980 2.328182 3.293084 4.053733 43 H 3.972482 6.624394 3.892904 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974740 6.879087 6.042510 0.000000 10 N 15.542736 14.285890 13.539187 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939233 15.439295 12 C 1.315292 2.205942 1.346103 6.812641 14.354976 13 C 3.583751 2.420807 1.437490 4.706784 12.136736 14 C 4.254359 3.336909 2.455431 3.765438 11.339767 15 C 4.234546 3.160530 2.848282 4.617132 12.003294 16 C 4.099279 3.681879 3.423741 5.548313 12.852725 17 C 4.695066 4.238161 4.371423 6.594972 13.644337 18 C 5.405108 4.427498 4.858789 6.835178 13.613991 19 C 5.447150 3.951745 4.421404 6.113796 12.848669 20 C 4.899710 3.279308 3.446512 5.019422 12.061796 21 C 5.695307 4.533493 3.754650 2.374724 9.904251 22 C 6.711667 5.799091 4.865168 1.335207 8.877473 23 C 8.503558 7.972653 6.867046 2.300133 7.750776 24 C 8.872652 7.990545 7.034093 1.341539 6.842957 25 C 10.289841 9.285452 8.391420 2.432635 5.374862 26 C 11.312067 10.464106 9.485943 3.709127 4.818909 27 C 12.622414 11.674262 10.746383 4.846336 3.499266 28 C 13.001502 11.837237 11.033781 5.046357 2.586853 29 C 12.128569 10.813857 10.113379 4.201942 3.503552 30 C 10.761077 9.499508 8.766047 2.820670 4.822046 31 C 14.402330 13.182315 12.412660 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853579 16.304539 33 H 2.143877 3.227827 2.128215 6.646313 14.110055 34 H 3.940817 4.081932 3.564127 5.754534 13.086012 35 H 6.217344 5.326236 5.866950 7.741607 14.255181 36 H 6.175047 4.658259 4.147242 2.549403 9.696143 37 H 9.245212 8.883479 7.722436 3.332453 7.688570 38 H 11.180100 10.537784 9.466529 4.064176 5.617172 39 H 13.435879 12.586787 11.608300 5.807403 3.477006 40 H 12.605249 11.143445 10.553900 4.837751 3.484087 41 H 10.138142 8.736094 8.110946 2.452605 5.640508 42 H 4.200331 2.485088 2.044691 4.786548 11.979565 43 H 4.005970 3.236945 2.078778 4.670608 11.947009 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235466 3.204171 1.543208 0.000000 15 C 3.945990 3.584745 2.540366 1.564180 0.000000 16 C 4.032799 3.690713 3.547425 2.562194 1.394286 17 C 4.415630 4.629464 4.677445 3.829810 2.393157 18 C 4.784386 5.403012 5.065822 4.356963 2.793209 19 C 4.652111 5.274685 4.383100 3.827459 2.389576 20 C 4.227516 4.443645 3.127817 2.572947 1.390453 21 C 5.578420 4.615338 2.512267 1.468149 2.417823 22 C 6.774734 5.536217 3.601779 2.560506 3.595270 23 C 8.823621 7.255594 5.675867 4.728207 5.817849 24 C 8.984570 7.655022 5.721411 4.781719 5.731438 25 C 10.335473 9.078757 7.037489 6.144286 6.998130 26 C 11.466133 10.066724 8.153643 7.278969 8.208651 27 C 12.719258 11.384056 9.385838 8.532779 9.397466 28 C 12.954598 11.803937 9.644336 8.811687 9.543382 29 C 11.970563 10.979515 8.725744 7.905505 8.529450 30 C 10.633703 9.609302 7.388187 6.536251 7.203773 31 C 14.321666 13.210491 11.014773 10.203595 10.893966 32 H 1.076961 3.122900 4.434997 5.180982 4.681380 33 H 3.140703 1.076092 2.846672 3.324616 4.000283 34 H 4.231338 3.466346 3.773962 2.785538 2.171339 35 H 5.560215 6.352282 6.136984 5.434889 3.870757 36 H 5.824839 5.205247 2.914419 2.183647 2.663476 37 H 9.669687 7.991222 6.587504 5.672426 6.775495 38 H 11.460881 9.914792 8.191421 7.325388 8.349448 39 H 13.600378 12.179923 10.264079 9.420150 10.329761 40 H 12.338920 11.504157 9.175785 8.395576 8.896426 41 H 9.903634 9.042875 6.749728 5.919394 6.462380 42 H 3.734293 3.332945 1.083690 2.171625 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386543 1.359446 0.000000 21 C 3.540857 4.678713 4.977052 4.245038 2.979389 22 C 4.473118 5.648851 6.066900 5.449577 4.267786 23 C 6.404370 7.597873 8.193747 7.742199 6.632958 24 C 6.512277 7.602077 7.967287 7.351414 6.275391 25 C 7.810464 8.811131 9.054531 8.380760 7.380124 26 C 8.933366 9.969977 10.305862 9.699067 8.690951 27 C 10.152221 11.125971 11.370037 10.721720 9.768519 28 C 10.383714 11.256214 11.329524 10.592228 9.718104 29 C 9.440780 10.249278 10.208717 9.403337 8.569485 30 C 8.119829 8.985966 9.014730 8.225601 7.324358 31 C 11.740373 12.564715 12.575955 11.820876 10.998214 32 H 4.669375 4.760308 4.955157 4.908453 4.749289 33 H 4.030069 5.121709 6.053361 5.979612 5.062420 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382494 36 H 3.945179 4.866453 4.855431 3.892397 2.678680 37 H 7.255193 8.452201 9.126549 8.746864 7.656160 38 H 8.979754 10.084574 10.558450 10.036300 8.987208 39 H 11.034441 12.032152 12.335924 11.728337 10.764687 40 H 9.852302 10.562879 10.381829 9.516228 8.771427 41 H 7.449184 8.247540 8.163834 7.304130 6.439708 42 H 4.059247 5.010404 5.103126 4.174819 2.929770 43 H 4.390559 5.616328 6.103946 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543470 1.468330 0.000000 26 C 6.016202 4.722810 3.012890 2.501913 1.397070 27 C 7.208573 5.974939 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202843 4.256126 2.788013 29 C 6.452577 5.530398 4.951991 3.747577 2.414446 30 C 5.090867 4.149328 3.778603 2.472138 1.397583 31 C 8.775984 7.727931 6.605952 5.684294 4.216198 32 H 6.481394 7.726618 9.834130 9.943760 11.270059 33 H 4.655813 5.336206 6.751318 7.325956 8.775362 34 H 3.866886 4.577488 6.214293 6.551372 7.915654 35 H 6.000121 7.045733 9.116589 8.856399 9.879477 36 H 1.080461 2.085984 4.456895 3.866958 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198250 4.836660 2.707411 2.735019 2.157357 39 H 8.142844 6.863278 5.048407 4.641832 3.395250 40 H 6.929780 6.168641 5.893710 4.613159 3.395267 41 H 4.454843 3.753317 4.045630 2.656775 2.139391 42 H 2.697119 3.900247 6.114635 5.922920 7.113006 43 H 2.834320 3.580125 5.324628 5.508327 6.828139 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434865 13.667856 13.848541 12.817811 11.498627 33 H 9.651452 10.999985 11.537593 10.821931 9.449284 34 H 8.924795 10.199840 10.571787 9.741449 8.399754 35 H 11.126920 12.143271 12.047485 10.909832 9.772547 36 H 6.239835 7.305650 7.291442 6.199186 4.905420 37 H 2.879745 4.209580 5.252774 5.286092 4.298066 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309900 9.456472 9.568452 8.553141 7.270738 43 H 7.830570 9.082665 9.447217 8.639406 7.314600 31 32 33 34 35 31 C 0.000000 32 H 15.198835 0.000000 33 H 12.957060 4.151606 0.000000 34 H 11.955930 4.951217 3.554335 0.000000 35 H 13.249029 5.565081 7.021578 4.255029 0.000000 36 H 8.605685 6.627213 5.419552 4.505900 5.824218 37 H 6.583621 10.697567 7.382793 6.956943 10.032717 38 H 4.569309 12.464783 9.394206 8.842047 11.410165 39 H 2.663251 14.570158 11.730619 11.014721 13.110649 40 H 2.666899 13.131352 11.434344 10.253370 11.023355 41 H 4.587896 10.720751 8.992310 7.842364 8.908542 42 H 10.889346 4.572896 3.830743 4.513569 6.136951 43 H 10.822118 5.149071 2.785748 4.420427 7.181565 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592985 2.212052 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519831 6.306828 4.943204 4.287525 0.000000 41 H 4.093601 4.774373 4.283360 4.942904 2.477055 42 H 2.681771 7.088147 8.474848 10.385120 8.891393 43 H 3.388167 6.151148 7.777165 9.899481 9.171101 41 42 43 41 H 0.000000 42 H 6.533151 0.000000 43 H 6.798420 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371190 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145021816 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792433996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000020 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2134 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3325 1194. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 0.000000042 -0.000000089 2 9 -0.000000745 0.000000935 0.000000251 3 9 0.000000531 -0.000000142 0.000000043 4 8 -0.000000873 -0.000000047 -0.000000096 5 1 -0.000000668 0.000000194 -0.000000116 6 7 -0.000000913 -0.000000528 -0.000000299 7 7 -0.000000369 -0.000000636 -0.000000188 8 7 -0.000000241 -0.000000483 -0.000000163 9 7 0.000000178 0.000000044 0.000000233 10 7 0.000001475 0.000000320 0.000000352 11 6 -0.000000676 -0.000000691 -0.000000440 12 6 -0.000001144 -0.000000632 -0.000000382 13 6 -0.000000091 -0.000000476 -0.000000362 14 6 -0.000000583 -0.000000341 -0.000000051 15 6 -0.000000130 0.000000279 -0.000000138 16 6 -0.000000435 0.000000300 0.000000257 17 6 -0.000000394 0.000000691 0.000000185 18 6 -0.000000099 0.000000580 0.000000097 19 6 0.000000379 0.000000741 0.000000304 20 6 0.000000362 -0.000000094 0.000000126 21 6 0.000000091 -0.000000039 0.000000260 22 6 0.000000072 -0.000000272 -0.000000392 23 6 -0.000000376 -0.000000119 0.000000048 24 6 0.000000160 0.000000113 -0.000000236 25 6 0.000000386 0.000000053 0.000000126 26 6 0.000000193 0.000000066 0.000000241 27 6 0.000000535 0.000000193 0.000000126 28 6 0.000000887 0.000000321 0.000000375 29 6 0.000001092 0.000000075 0.000000297 30 6 0.000000811 0.000000293 0.000000245 31 6 0.000001395 0.000000137 -0.000000014 32 1 -0.000000553 -0.000000546 -0.000000256 33 1 -0.000001135 -0.000000577 -0.000000438 34 1 -0.000000781 0.000000465 -0.000000007 35 1 0.000000174 0.000000985 0.000000337 36 1 0.000000355 -0.000000238 -0.000000034 37 1 -0.000000575 0.000000111 -0.000000093 38 1 -0.000000094 0.000000100 -0.000000001 39 1 0.000000434 0.000000193 0.000000061 40 1 0.000001451 0.000000172 0.000000266 41 1 0.000000918 0.000000088 0.000000190 42 1 0.000000062 -0.000000809 -0.000000251 43 1 -0.000000464 -0.000000819 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001475 RMS 0.000000487 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 0.000000056 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= -3.14D-11 DEPred=-3.53D-12 R= 8.89D+00 Trust test= 8.89D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00132 0.00396 0.00602 0.00771 0.01176 Eigenvalues --- 0.01240 0.01524 0.01598 0.01704 0.01825 Eigenvalues --- 0.01843 0.01877 0.02072 0.02079 0.02116 Eigenvalues --- 0.02120 0.02123 0.02182 0.02188 0.02225 Eigenvalues --- 0.02227 0.02250 0.02253 0.02259 0.02299 Eigenvalues --- 0.02349 0.02378 0.02419 0.02470 0.02537 Eigenvalues --- 0.02573 0.02583 0.03388 0.04130 0.05502 Eigenvalues --- 0.05595 0.06292 0.06333 0.06979 0.07778 Eigenvalues --- 0.08081 0.08289 0.09392 0.12788 0.13325 Eigenvalues --- 0.15695 0.15806 0.15894 0.15962 0.15980 Eigenvalues --- 0.16000 0.16006 0.16011 0.16060 0.16110 Eigenvalues --- 0.16271 0.17242 0.20433 0.22021 0.22130 Eigenvalues --- 0.22821 0.22982 0.23482 0.23653 0.23752 Eigenvalues --- 0.23891 0.24619 0.24870 0.24912 0.24991 Eigenvalues --- 0.25272 0.25326 0.25852 0.26184 0.26361 Eigenvalues --- 0.27632 0.30785 0.32900 0.34461 0.34687 Eigenvalues --- 0.34954 0.35469 0.35521 0.35800 0.35869 Eigenvalues --- 0.35897 0.35934 0.35974 0.36054 0.36191 Eigenvalues --- 0.36421 0.36621 0.37750 0.38791 0.40082 Eigenvalues --- 0.40880 0.41550 0.42385 0.42565 0.43082 Eigenvalues --- 0.43881 0.44687 0.45443 0.46144 0.46493 Eigenvalues --- 0.47170 0.47282 0.47435 0.47862 0.49842 Eigenvalues --- 0.50471 0.51533 0.52287 0.52643 0.53334 Eigenvalues --- 0.53623 0.54540 0.54939 0.56870 0.58659 Eigenvalues --- 0.62208 0.68026 1.28775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.70588242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31662701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63019 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 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1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12355 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08711 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 -0.00001 -0.00001 3.12899 D5 -2.86827 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26449 0.00000 0.00000 0.00001 0.00001 1.26449 D8 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0.00000 0.00005 0.00005 0.09928 D82 -3.04280 0.00000 0.00000 0.00005 0.00005 -3.04274 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00001 0.00001 0.01112 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13004 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D89 -0.00341 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13923 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13251 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-9.621637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229508 5.328494 7.763827 2 9 0 -0.197836 7.355282 1.466910 3 9 0 3.059996 10.104026 4.835248 4 8 0 2.796882 5.893053 5.092810 5 1 0 1.849035 5.717096 5.063906 6 7 0 4.816658 6.251617 1.482627 7 7 0 4.790288 8.247107 2.541871 8 7 0 4.713038 7.232777 3.431500 9 7 0 1.925699 7.700853 8.772244 10 7 0 -0.170299 9.202909 15.904718 11 6 0 4.854879 7.605692 1.393745 12 6 0 4.716527 6.055223 2.779314 13 6 0 4.480675 7.502102 4.824285 14 6 0 2.996154 7.285825 5.186105 15 6 0 2.089129 8.057269 4.171787 16 6 0 1.295016 7.348551 3.271156 17 6 0 0.562170 8.047844 2.329097 18 6 0 0.533584 9.442881 2.311041 19 6 0 1.361834 10.105905 3.179715 20 6 0 2.146593 9.442796 4.069960 21 6 0 2.645201 7.810109 6.511781 22 6 0 2.261034 7.093776 7.631285 23 6 0 1.761891 5.489023 9.381821 24 6 0 1.653994 6.826241 9.752527 25 6 0 1.265333 7.314882 11.081498 26 6 0 1.073479 6.442498 12.155714 27 6 0 0.704006 6.924044 13.397283 28 6 0 0.521508 8.297121 13.582487 29 6 0 0.714117 9.178099 12.514724 30 6 0 1.083223 8.686665 11.277160 31 6 0 0.139703 8.798046 14.864288 32 1 0 4.938629 8.132746 0.458307 33 1 0 4.646371 5.110352 3.289483 34 1 0 1.287010 6.270099 3.235119 35 1 0 -0.182585 9.943259 1.668764 36 1 0 2.664592 8.883023 6.637773 37 1 0 1.578503 4.616988 9.986521 38 1 0 1.218688 5.378708 12.031887 39 1 0 0.557908 6.246538 14.225685 40 1 0 0.572673 10.238811 12.662226 41 1 0 1.234891 9.356926 10.444220 42 1 0 4.766988 8.530540 5.010633 43 1 0 5.078313 6.830211 5.437948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046349 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451035 4.556738 0.964474 0.000000 6 N 6.855579 5.134537 5.400646 4.152286 4.681672 7 N 6.507283 5.179988 3.420765 4.002816 4.627374 8 N 5.344462 5.290680 3.598211 2.868182 3.628298 9 N 2.595630 7.615558 4.749927 4.191102 4.206297 10 N 9.329752 14.555576 11.566330 11.690024 11.565112 11 C 7.256455 5.059445 4.615974 4.566351 5.106072 12 C 5.617719 5.250097 4.833607 3.010581 3.681874 13 C 4.293395 5.760380 2.964533 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515935 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038268 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800956 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808653 2.871389 2.389893 2.666631 22 C 1.770532 6.641832 4.185423 2.858797 2.942180 23 C 1.691845 8.364763 6.607167 4.430582 4.324812 24 C 2.555267 8.506504 6.074566 4.887739 4.821971 25 C 3.985262 9.725369 7.072183 6.342840 6.253402 26 C 4.676118 10.802775 8.422723 7.290859 7.170874 27 C 6.050518 11.972180 9.432467 8.625969 8.497823 28 C 6.751801 12.173402 9.285635 9.112161 8.999171 29 C 6.299753 11.234255 8.082997 8.379394 8.293447 30 C 4.993475 9.982720 6.885839 6.999077 6.928877 31 C 8.174450 13.479066 10.526887 10.534769 10.414488 32 H 8.280930 5.291975 5.154883 5.575117 6.049174 33 H 5.090046 5.641615 5.462852 2.699115 3.367760 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016485 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104532 2.212756 3.368135 3.628399 37 H 2.422894 9.123453 7.670594 5.202037 5.051293 38 H 4.386412 10.841223 8.804014 7.134846 7.004613 39 H 6.737407 12.829138 10.455666 9.409960 9.267443 40 H 7.130963 11.586350 8.213801 9.007151 8.933614 41 H 4.939842 9.308672 5.945564 6.563217 6.524823 42 H 4.926660 6.211979 2.328184 3.293085 4.053733 43 H 3.972475 6.624393 3.892906 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542734 14.285891 13.539187 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439296 12 C 1.315292 2.205941 1.346103 6.812637 14.354972 13 C 3.583751 2.420806 1.437490 4.706781 12.136734 14 C 4.254358 3.336908 2.455431 3.765437 11.339767 15 C 4.234545 3.160526 2.848282 4.617136 12.003299 16 C 4.099275 3.681873 3.423739 5.548320 12.852731 17 C 4.695062 4.238155 4.371421 6.594980 13.644347 18 C 5.405105 4.427493 4.858788 6.835187 13.614004 19 C 5.447150 3.951743 4.421405 6.113803 12.848678 20 C 4.899710 3.279307 3.446513 5.019426 12.061801 21 C 5.695306 4.533493 3.754650 2.374723 9.904251 22 C 6.711664 5.799089 4.865166 1.335208 8.877473 23 C 8.503553 7.972649 6.867042 2.300133 7.750774 24 C 8.872647 7.990542 7.034089 1.341539 6.842957 25 C 10.289838 9.285450 8.391417 2.432635 5.374862 26 C 11.312056 10.464094 9.485929 3.709125 4.818909 27 C 12.622404 11.674253 10.746371 4.846334 3.499266 28 C 13.001500 11.837237 11.033779 5.046358 2.586853 29 C 12.128573 10.813866 10.113387 4.201945 3.503551 30 C 10.761081 9.499517 8.766056 2.820673 4.822045 31 C 14.402328 13.182315 12.412659 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304540 33 H 2.143877 3.227827 2.128216 6.646309 14.110050 34 H 3.940810 4.081925 3.564124 5.754540 13.086018 35 H 6.217338 5.326229 5.866947 7.741619 14.255197 36 H 6.175047 4.658260 4.147243 2.549403 9.696144 37 H 9.245207 8.883476 7.722432 3.332453 7.688566 38 H 11.180082 10.537763 9.466504 4.064172 5.617172 39 H 13.435866 12.586772 11.608281 5.807401 3.477006 40 H 12.605258 11.143462 10.553916 4.837754 3.484087 41 H 10.138153 8.736113 8.110965 2.452610 5.640507 42 H 4.200331 2.485088 2.044691 4.786546 11.979565 43 H 4.005970 3.236945 2.078778 4.670602 11.947004 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204170 1.543209 0.000000 15 C 3.945987 3.584744 2.540366 1.564180 0.000000 16 C 4.032793 3.690710 3.547424 2.562193 1.394286 17 C 4.415623 4.629461 4.677444 3.829810 2.393157 18 C 4.784380 5.403010 5.065821 4.356963 2.793209 19 C 4.652109 5.274685 4.383100 3.827460 2.389576 20 C 4.227516 4.443645 3.127818 2.572948 1.390453 21 C 5.578419 4.615336 2.512266 1.468149 2.417825 22 C 6.774731 5.536213 3.601776 2.560506 3.595274 23 C 8.823617 7.255588 5.675863 4.728207 5.817854 24 C 8.984567 7.655016 5.721406 4.781718 5.731442 25 C 10.335471 9.078752 7.037485 6.144286 6.998135 26 C 11.466123 10.066711 8.153626 7.278966 8.208662 27 C 12.719250 11.384043 9.385824 8.532777 9.397476 28 C 12.954598 11.803933 9.644334 8.811687 9.543387 29 C 11.970569 10.979519 8.725754 7.905508 8.529450 30 C 10.633710 9.609307 7.388199 6.536254 7.203771 31 C 14.321666 13.210488 11.014771 10.203595 10.893970 32 H 1.076961 3.122900 4.434997 5.180980 4.681376 33 H 3.140703 1.076092 2.846672 3.324616 4.000283 34 H 4.231330 3.466340 3.773960 2.785537 2.171339 35 H 5.560207 6.352279 6.136982 5.434889 3.870758 36 H 5.824840 5.205247 2.914419 2.183647 2.663478 37 H 9.669684 7.991216 6.587501 5.672426 6.775500 38 H 11.460864 9.914769 8.191391 7.325382 8.349463 39 H 13.600365 12.179906 10.264057 9.420147 10.329775 40 H 12.338932 11.504168 9.175804 8.395580 8.896422 41 H 9.903647 9.042887 6.749753 5.919399 6.462372 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759679 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540860 4.678716 4.977056 4.245041 2.979391 22 C 4.473123 5.648857 6.066907 5.449582 4.267789 23 C 6.404377 7.597882 8.193757 7.742206 6.632962 24 C 6.512284 7.602086 7.967298 7.351422 6.275395 25 C 7.810472 8.811141 9.054543 8.380769 7.380129 26 C 8.933387 9.970005 10.305890 9.699086 8.690961 27 C 10.152239 11.125997 11.370064 10.721738 9.768528 28 C 10.383721 11.256224 11.329536 10.592238 9.718109 29 C 9.440775 10.249271 10.208713 9.403337 8.569486 30 C 8.119822 8.985957 9.014724 8.225599 7.324358 31 C 11.740379 12.564725 12.575967 11.820886 10.998220 32 H 4.669368 4.760300 4.955150 4.908450 4.749288 33 H 4.030068 5.121708 6.053361 5.979613 5.062421 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945181 4.866456 4.855434 3.892400 2.678682 37 H 7.255200 8.452210 9.126559 8.746871 7.656164 38 H 8.979784 10.084614 10.558490 10.036325 8.987219 39 H 11.034467 12.032187 12.335961 11.728361 10.764699 40 H 9.852288 10.562860 10.381813 9.516220 8.771425 41 H 7.449164 8.247513 8.163811 7.304116 6.439702 42 H 4.059245 5.010402 5.103124 4.174819 2.929770 43 H 4.390558 5.616327 6.103945 5.444446 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543469 1.468330 0.000000 26 C 6.016199 4.722808 3.012891 2.501913 1.397070 27 C 7.208570 5.974938 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202842 4.256126 2.788012 29 C 6.452581 5.530400 4.951989 3.747577 2.414446 30 C 5.090870 4.149330 3.778600 2.472138 1.397583 31 C 8.775985 7.727931 6.605950 5.684294 4.216197 32 H 6.481394 7.726616 9.834126 9.943758 11.270058 33 H 4.655811 5.336202 6.751311 7.325950 8.775356 34 H 3.866888 4.577492 6.214301 6.551380 7.915662 35 H 6.000126 7.045741 9.116603 8.856412 9.879493 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485322 1.076911 2.222892 2.928427 38 H 6.198243 4.836656 2.707413 2.735018 2.157356 39 H 8.142840 6.863276 5.048408 4.641832 3.395249 40 H 6.929786 6.168644 5.893707 4.613159 3.395267 41 H 4.454850 3.753321 4.045627 2.656775 2.139391 42 H 2.697119 3.900245 6.114631 5.922915 7.113003 43 H 2.834317 3.580119 5.324620 5.508318 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445899 1.428186 2.448437 3.710812 32 H 12.434857 13.667850 13.848541 12.817818 11.498634 33 H 9.651437 10.999971 11.537588 10.821934 9.449288 34 H 8.924816 10.199859 10.571794 9.741444 8.399747 35 H 11.126956 12.143305 12.047502 10.909829 9.772541 36 H 6.239830 7.305647 7.291443 6.199191 4.905425 37 H 2.879746 4.209579 5.252770 5.286086 4.298061 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309881 9.456456 9.568451 8.553156 7.270754 43 H 7.830543 9.082642 9.447212 8.639418 7.314614 31 32 33 34 35 31 C 0.000000 32 H 15.198836 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955936 4.951208 3.554332 0.000000 35 H 13.249046 5.565070 7.021576 4.255030 0.000000 36 H 8.605686 6.627214 5.419552 4.505902 5.824222 37 H 6.583617 10.697564 7.382787 6.956951 10.032730 38 H 4.569309 12.464768 9.394182 8.842079 11.410215 39 H 2.663251 14.570147 11.730600 11.014748 13.110695 40 H 2.666898 13.131364 11.434353 10.253355 11.023337 41 H 4.587896 10.720763 8.992322 7.842343 8.908515 42 H 10.889345 4.572896 3.830743 4.513567 6.136949 43 H 10.822113 5.149071 2.785747 4.420425 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592976 2.212059 0.000000 39 H 8.304552 4.654842 2.450002 0.000000 40 H 6.519840 6.306821 4.943204 4.287525 0.000000 41 H 4.093613 4.774366 4.283360 4.942904 2.477055 42 H 2.681771 7.088144 8.474814 10.385095 8.891419 43 H 3.388165 6.151142 7.777120 9.899447 9.171125 41 42 43 41 H 0.000000 42 H 6.533184 0.000000 43 H 6.798451 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584497 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144779183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792191313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000045 0.000026 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2048 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2052 1760. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000534 -0.000000038 -0.000000128 2 9 -0.000000681 0.000000964 0.000000264 3 9 0.000000545 -0.000000213 0.000000002 4 8 -0.000000678 -0.000000087 -0.000000096 5 1 -0.000000812 0.000000179 -0.000000051 6 7 -0.000001100 -0.000000537 -0.000000374 7 7 -0.000000163 -0.000000606 -0.000000284 8 7 -0.000000556 -0.000000537 -0.000000331 9 7 0.000000236 0.000000040 0.000000115 10 7 0.000001500 0.000000312 0.000000339 11 6 -0.000000664 -0.000000573 -0.000000295 12 6 -0.000000805 -0.000000667 -0.000000324 13 6 -0.000000300 -0.000000621 -0.000000321 14 6 -0.000000354 -0.000000191 -0.000000144 15 6 -0.000000166 0.000000150 0.000000014 16 6 -0.000000488 0.000000397 0.000000074 17 6 -0.000000349 0.000000818 0.000000213 18 6 0.000000096 0.000000734 0.000000318 19 6 0.000000274 0.000000228 0.000000145 20 6 0.000000229 0.000000217 0.000000082 21 6 0.000000055 -0.000000073 -0.000000093 22 6 -0.000000141 -0.000000203 -0.000000038 23 6 -0.000000408 -0.000000014 -0.000000042 24 6 0.000000121 0.000000053 0.000000042 25 6 0.000000369 0.000000081 0.000000079 26 6 0.000000238 0.000000083 0.000000058 27 6 0.000000510 0.000000056 0.000000101 28 6 0.000000959 0.000000208 0.000000226 29 6 0.000001156 0.000000241 0.000000175 30 6 0.000000844 0.000000133 0.000000138 31 6 0.000001241 0.000000301 0.000000387 32 1 -0.000000560 -0.000000565 -0.000000271 33 1 -0.000001135 -0.000000605 -0.000000402 34 1 -0.000000811 0.000000432 0.000000022 35 1 0.000000171 0.000000935 0.000000396 36 1 0.000000355 -0.000000117 0.000000011 37 1 -0.000000557 0.000000034 -0.000000063 38 1 -0.000000131 0.000000059 0.000000003 39 1 0.000000388 0.000000146 0.000000134 40 1 0.000001474 0.000000256 0.000000309 41 1 0.000000965 0.000000128 0.000000195 42 1 0.000000064 -0.000000696 -0.000000241 43 1 -0.000000398 -0.000000842 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000041 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= 1.14D-11 DEPred=-9.62D-12 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00080 0.00417 0.00602 0.00781 0.01186 Eigenvalues --- 0.01240 0.01531 0.01603 0.01704 0.01840 Eigenvalues --- 0.01869 0.01887 0.02079 0.02111 0.02119 Eigenvalues --- 0.02122 0.02129 0.02182 0.02188 0.02225 Eigenvalues --- 0.02228 0.02251 0.02256 0.02261 0.02300 Eigenvalues --- 0.02350 0.02393 0.02420 0.02482 0.02540 Eigenvalues --- 0.02572 0.02583 0.03435 0.04162 0.05506 Eigenvalues --- 0.05596 0.06329 0.06382 0.07009 0.07808 Eigenvalues --- 0.08085 0.08289 0.09394 0.12794 0.13324 Eigenvalues --- 0.15706 0.15822 0.15903 0.15964 0.15981 Eigenvalues --- 0.16000 0.16006 0.16011 0.16059 0.16110 Eigenvalues --- 0.16302 0.17299 0.20561 0.22043 0.22193 Eigenvalues --- 0.22835 0.22988 0.23490 0.23655 0.23758 Eigenvalues --- 0.23897 0.24625 0.24875 0.24911 0.24995 Eigenvalues --- 0.25297 0.25368 0.25856 0.26212 0.26369 Eigenvalues --- 0.27648 0.30839 0.32915 0.34464 0.34701 Eigenvalues --- 0.34955 0.35471 0.35531 0.35800 0.35870 Eigenvalues --- 0.35898 0.35936 0.35975 0.36057 0.36200 Eigenvalues --- 0.36426 0.36623 0.37741 0.38837 0.40129 Eigenvalues --- 0.40945 0.41548 0.42377 0.42590 0.43099 Eigenvalues --- 0.43885 0.44730 0.45467 0.46147 0.46478 Eigenvalues --- 0.47182 0.47289 0.47443 0.47852 0.49808 Eigenvalues --- 0.50541 0.51557 0.52291 0.52641 0.53429 Eigenvalues --- 0.53687 0.54549 0.55001 0.56872 0.58794 Eigenvalues --- 0.62222 0.68089 1.28788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.51998275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36007 0.63993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 -0.00000 0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.736966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229518 5.328494 7.763829 2 9 0 -0.197840 7.355266 1.466917 3 9 0 3.059988 10.104026 4.835245 4 8 0 2.796893 5.893052 5.092812 5 1 0 1.849047 5.717091 5.063910 6 7 0 4.816661 6.251626 1.482625 7 7 0 4.790284 8.247116 2.541869 8 7 0 4.713039 7.232786 3.431498 9 7 0 1.925700 7.700853 8.772244 10 7 0 -0.170301 9.202912 15.904716 11 6 0 4.854876 7.605701 1.393743 12 6 0 4.716534 6.055231 2.779312 13 6 0 4.480678 7.502109 4.824283 14 6 0 2.996158 7.285826 5.186105 15 6 0 2.089127 8.057264 4.171789 16 6 0 1.295016 7.348542 3.271159 17 6 0 0.562165 8.047831 2.329102 18 6 0 0.533571 9.442868 2.311046 19 6 0 1.361821 10.105896 3.179717 20 6 0 2.146585 9.442792 4.069960 21 6 0 2.645203 7.810109 6.511781 22 6 0 2.261038 7.093776 7.631285 23 6 0 1.761898 5.489022 9.381822 24 6 0 1.653996 6.826240 9.752527 25 6 0 1.265333 7.314882 11.081497 26 6 0 1.073442 6.442495 12.155705 27 6 0 0.703969 6.924042 13.397273 28 6 0 0.521507 8.297123 13.582485 29 6 0 0.714152 9.178103 12.514731 30 6 0 1.083258 8.686669 11.277167 31 6 0 0.139701 8.798049 14.864286 32 1 0 4.938623 8.132755 0.458304 33 1 0 4.646383 5.110360 3.289481 34 1 0 1.287014 6.270091 3.235124 35 1 0 -0.182603 9.943242 1.668772 36 1 0 2.664591 8.883023 6.637772 37 1 0 1.578515 4.616987 9.986522 38 1 0 1.218621 5.378701 12.031871 39 1 0 0.557841 6.246533 14.225667 40 1 0 0.572737 10.238818 12.662239 41 1 0 1.234954 9.356932 10.444234 42 1 0 4.766986 8.530548 5.010631 43 1 0 5.078319 6.830221 5.437945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046344 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924795 4.227039 0.000000 5 H 2.754148 4.451035 4.556738 0.964474 0.000000 6 N 6.855582 5.134539 5.400643 4.152287 4.681673 7 N 6.507284 5.179990 3.420762 4.002816 4.627375 8 N 5.344464 5.290681 3.598208 2.868182 3.628299 9 N 2.595630 7.615553 4.749927 4.191102 4.206296 10 N 9.329753 14.555569 11.566329 11.690025 11.565111 11 C 7.256457 5.059448 4.615971 4.566352 5.106073 12 C 5.617722 5.250099 4.833605 3.010582 3.681876 13 C 4.293397 5.760381 2.964532 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513164 3.611004 2.360504 2.456223 2.515935 16 C 5.013778 2.341784 3.626869 2.773537 2.486471 17 C 6.301676 1.341870 4.092408 4.156342 3.816751 18 C 7.038263 2.367615 3.632009 5.045993 4.815615 19 C 6.677616 3.596136 2.371612 4.844318 4.800956 20 C 5.529828 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808651 2.871389 2.389893 2.666631 22 C 1.770532 6.641829 4.185423 2.858798 2.942178 23 C 1.691845 8.364756 6.607167 4.430582 4.324809 24 C 2.555267 8.506497 6.074566 4.887739 4.821969 25 C 3.985262 9.725362 7.072184 6.342841 6.253400 26 C 4.676119 10.802754 8.422726 7.290859 7.170867 27 C 6.050519 11.972160 9.432468 8.625970 8.497816 28 C 6.751801 12.173395 9.285634 9.112162 8.999169 29 C 6.299754 11.234262 8.082993 8.379394 8.293450 30 C 4.993476 9.982728 6.885836 6.999078 6.928881 31 C 8.174450 13.479059 10.526885 10.534770 10.414487 32 H 8.280931 5.291979 5.154880 5.575118 6.049175 33 H 5.090050 5.641616 5.462850 2.699115 3.367761 34 H 4.720602 2.551265 4.516955 2.423406 1.991519 35 H 8.016480 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104530 2.212756 3.368135 3.628399 37 H 2.422893 9.123446 7.670594 5.202037 5.051290 38 H 4.386413 10.841190 8.804019 7.134847 7.004600 39 H 6.737408 12.829109 10.455670 9.409960 9.267433 40 H 7.130963 11.586367 8.213795 9.007152 8.933621 41 H 4.939842 9.308694 5.945558 6.563218 6.524832 42 H 4.926662 6.211980 2.328183 3.293085 4.053733 43 H 3.972479 6.624393 3.892905 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974739 6.879085 6.042509 0.000000 10 N 15.542734 14.285890 13.539187 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939232 15.439295 12 C 1.315292 2.205942 1.346103 6.812639 14.354974 13 C 3.583751 2.420807 1.437490 4.706783 12.136735 14 C 4.254358 3.336908 2.455431 3.765437 11.339767 15 C 4.234545 3.160527 2.848282 4.617134 12.003296 16 C 4.099277 3.681875 3.423740 5.548316 12.852727 17 C 4.695063 4.238158 4.371422 6.594975 13.644340 18 C 5.405106 4.427495 4.858789 6.835182 13.613995 19 C 5.447150 3.951743 4.421405 6.113799 12.848672 20 C 4.899710 3.279307 3.446513 5.019424 12.061797 21 C 5.695306 4.533493 3.754650 2.374723 9.904251 22 C 6.711665 5.799090 4.865167 1.335208 8.877473 23 C 8.503555 7.972651 6.867045 2.300133 7.750775 24 C 8.872650 7.990543 7.034091 1.341539 6.842957 25 C 10.289840 9.285451 8.391419 2.432635 5.374862 26 C 11.312063 10.464102 9.485938 3.709127 4.818909 27 C 12.622410 11.674259 10.746379 4.846335 3.499266 28 C 13.001501 11.837237 11.033780 5.046357 2.586853 29 C 12.128570 10.813860 10.113381 4.201943 3.503551 30 C 10.761078 9.499510 8.766050 2.820671 4.822045 31 C 14.402329 13.182315 12.412660 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304539 33 H 2.143877 3.227827 2.128216 6.646312 14.110053 34 H 3.940812 4.081928 3.564126 5.754537 13.086014 35 H 6.217341 5.326232 5.866949 7.741613 14.255187 36 H 6.175047 4.658259 4.147242 2.549403 9.696143 37 H 9.245210 8.883477 7.722435 3.332453 7.688569 38 H 11.180093 10.537776 9.466521 4.064175 5.617172 39 H 13.435874 12.586781 11.608293 5.807402 3.477006 40 H 12.605252 11.143450 10.553906 4.837752 3.484087 41 H 10.138145 8.736100 8.110952 2.452607 5.640508 42 H 4.200331 2.485088 2.044691 4.786547 11.979565 43 H 4.005970 3.236945 2.078778 4.670606 11.947007 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204170 1.543209 0.000000 15 C 3.945987 3.584744 2.540366 1.564180 0.000000 16 C 4.032795 3.690712 3.547424 2.562194 1.394286 17 C 4.415625 4.629463 4.677444 3.829810 2.393157 18 C 4.784382 5.403011 5.065822 4.356963 2.793209 19 C 4.652109 5.274686 4.383100 3.827460 2.389576 20 C 4.227515 4.443645 3.127818 2.572947 1.390453 21 C 5.578419 4.615337 2.512267 1.468149 2.417824 22 C 6.774732 5.536215 3.601777 2.560506 3.595272 23 C 8.823619 7.255591 5.675865 4.728207 5.817851 24 C 8.984568 7.655019 5.721409 4.781718 5.731440 25 C 10.335472 9.078755 7.037488 6.144286 6.998132 26 C 11.466129 10.066719 8.153637 7.278968 8.208655 27 C 12.719255 11.384051 9.385833 8.532779 9.397469 28 C 12.954597 11.803935 9.644335 8.811687 9.543384 29 C 11.970565 10.979516 8.725747 7.905506 8.529450 30 C 10.633705 9.609303 7.388191 6.536252 7.203772 31 C 14.321665 13.210490 11.014772 10.203595 10.893967 32 H 1.076961 3.122900 4.434997 5.180981 4.681377 33 H 3.140703 1.076092 2.846672 3.324617 4.000283 34 H 4.231333 3.466343 3.773961 2.785537 2.171339 35 H 5.560210 6.352280 6.136983 5.434889 3.870758 36 H 5.824839 5.205246 2.914419 2.183647 2.663477 37 H 9.669685 7.991219 6.587503 5.672426 6.775497 38 H 11.460875 9.914784 8.191411 7.325386 8.349453 39 H 13.600373 12.179917 10.264071 9.420149 10.329766 40 H 12.338924 11.504160 9.175791 8.395577 8.896425 41 H 9.903638 9.042879 6.749737 5.919395 6.462377 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759679 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540859 4.678715 4.977054 4.245039 2.979390 22 C 4.473120 5.648853 6.066903 5.449579 4.267788 23 C 6.404372 7.597876 8.193751 7.742202 6.632960 24 C 6.512280 7.602080 7.967291 7.351417 6.275393 25 C 7.810467 8.811135 9.054536 8.380764 7.380126 26 C 8.933374 9.969987 10.305872 9.699073 8.690955 27 C 10.152227 11.125980 11.370046 10.721726 9.768522 28 C 10.383716 11.256218 11.329528 10.592232 9.718105 29 C 9.440779 10.249276 10.208716 9.403337 8.569485 30 C 8.119827 8.985963 9.014728 8.225600 7.324358 31 C 11.740375 12.564718 12.575959 11.820879 10.998216 32 H 4.669370 4.760302 4.955152 4.908451 4.749288 33 H 4.030069 5.121709 6.053361 5.979613 5.062421 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945181 4.866455 4.855433 3.892399 2.678681 37 H 7.255195 8.452204 9.126553 8.746867 7.656161 38 H 8.979765 10.084588 10.558465 10.036309 8.987212 39 H 11.034450 12.032164 12.335937 11.728345 10.764691 40 H 9.852297 10.562872 10.381824 9.516225 8.771426 41 H 7.449177 8.247531 8.163827 7.304125 6.439706 42 H 4.059246 5.010403 5.103125 4.174819 2.929771 43 H 4.390558 5.616327 6.103946 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016201 4.722809 3.012891 2.501913 1.397070 27 C 7.208572 5.974939 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202843 4.256126 2.788013 29 C 6.452578 5.530399 4.951990 3.747577 2.414446 30 C 5.090868 4.149329 3.778602 2.472138 1.397583 31 C 8.775984 7.727931 6.605951 5.684294 4.216197 32 H 6.481394 7.726616 9.834128 9.943759 11.270058 33 H 4.655812 5.336204 6.751316 7.325953 8.775360 34 H 3.866887 4.577490 6.214296 6.551375 7.915658 35 H 6.000124 7.045737 9.116595 8.856404 9.879484 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928428 38 H 6.198247 4.836659 2.707412 2.735019 2.157356 39 H 8.142843 6.863278 5.048407 4.641832 3.395250 40 H 6.929782 6.168643 5.893709 4.613159 3.395267 41 H 4.454845 3.753319 4.045629 2.656775 2.139391 42 H 2.697119 3.900246 6.114634 5.922918 7.113005 43 H 2.834318 3.580123 5.324625 5.508323 6.828136 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445899 1.428186 2.448437 3.710812 32 H 12.434862 13.667853 13.848540 12.817813 11.498629 33 H 9.651447 10.999980 11.537591 10.821932 9.449285 34 H 8.924803 10.199847 10.571790 9.741448 8.399752 35 H 11.126934 12.143283 12.047491 10.909832 9.772546 36 H 6.239833 7.305649 7.291442 6.199188 4.905421 37 H 2.879745 4.209580 5.252772 5.286090 4.298064 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309893 9.456466 9.568452 8.553146 7.270744 43 H 7.830560 9.082657 9.447216 8.639410 7.314605 31 32 33 34 35 31 C 0.000000 32 H 15.198835 0.000000 33 H 12.957058 4.151606 0.000000 34 H 11.955932 4.951211 3.554334 0.000000 35 H 13.249036 5.565074 7.021578 4.255029 0.000000 36 H 8.605685 6.627213 5.419552 4.505902 5.824220 37 H 6.583619 10.697565 7.382791 6.956946 10.032722 38 H 4.569308 12.464777 9.394198 8.842059 11.410183 39 H 2.663251 14.570154 11.730612 11.014731 13.110665 40 H 2.666898 13.131356 11.434347 10.253365 11.023349 41 H 4.587896 10.720754 8.992314 7.842357 8.908534 42 H 10.889345 4.572896 3.830742 4.513568 6.136950 43 H 10.822116 5.149071 2.785747 4.420425 7.181565 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592981 2.212054 0.000000 39 H 8.304555 4.654842 2.450001 0.000000 40 H 6.519834 6.306825 4.943204 4.287525 0.000000 41 H 4.093605 4.774370 4.283360 4.942904 2.477055 42 H 2.681771 7.088146 8.474836 10.385111 8.891402 43 H 3.388166 6.151146 7.777149 9.899469 9.171109 41 42 43 41 H 0.000000 42 H 6.533162 0.000000 43 H 6.798430 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371192 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145502655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792914797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000030 -0.000017 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000558 -0.000000061 -0.000000189 2 9 -0.000000678 0.000000984 0.000000288 3 9 0.000000515 -0.000000192 0.000000004 4 8 -0.000000763 -0.000000116 -0.000000110 5 1 -0.000000728 0.000000201 -0.000000066 6 7 -0.000001055 -0.000000551 -0.000000323 7 7 -0.000000259 -0.000000598 -0.000000270 8 7 -0.000000452 -0.000000541 -0.000000251 9 7 0.000000196 0.000000031 0.000000184 10 7 0.000001491 0.000000314 0.000000347 11 6 -0.000000634 -0.000000599 -0.000000340 12 6 -0.000000918 -0.000000664 -0.000000374 13 6 -0.000000209 -0.000000583 -0.000000343 14 6 -0.000000439 -0.000000273 -0.000000132 15 6 -0.000000183 0.000000282 -0.000000092 16 6 -0.000000490 0.000000371 0.000000119 17 6 -0.000000376 0.000000774 0.000000194 18 6 0.000000051 0.000000725 0.000000268 19 6 0.000000347 0.000000213 0.000000237 20 6 0.000000248 0.000000188 0.000000065 21 6 0.000000081 -0.000000072 0.000000059 22 6 -0.000000049 -0.000000171 -0.000000167 23 6 -0.000000402 -0.000000026 0.000000063 24 6 0.000000112 0.000000091 -0.000000063 25 6 0.000000387 0.000000065 0.000000087 26 6 0.000000223 0.000000093 0.000000110 27 6 0.000000536 0.000000069 0.000000104 28 6 0.000000947 0.000000241 0.000000245 29 6 0.000001130 0.000000197 0.000000178 30 6 0.000000829 0.000000177 0.000000178 31 6 0.000001272 0.000000270 0.000000310 32 1 -0.000000557 -0.000000559 -0.000000264 33 1 -0.000001139 -0.000000586 -0.000000412 34 1 -0.000000796 0.000000446 0.000000014 35 1 0.000000182 0.000000940 0.000000375 36 1 0.000000357 -0.000000136 -0.000000003 37 1 -0.000000563 0.000000037 -0.000000060 38 1 -0.000000112 0.000000065 0.000000002 39 1 0.000000402 0.000000162 0.000000122 40 1 0.000001464 0.000000231 0.000000302 41 1 0.000000945 0.000000114 0.000000193 42 1 0.000000066 -0.000000719 -0.000000241 43 1 -0.000000422 -0.000000833 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000477 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 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= -1.27D-11 DEPred=-1.74D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00102 0.00394 0.00602 0.00769 0.01183 Eigenvalues --- 0.01238 0.01527 0.01599 0.01702 0.01839 Eigenvalues --- 0.01852 0.01879 0.02079 0.02083 0.02118 Eigenvalues --- 0.02120 0.02123 0.02182 0.02188 0.02225 Eigenvalues --- 0.02227 0.02250 0.02254 0.02259 0.02299 Eigenvalues --- 0.02350 0.02388 0.02421 0.02479 0.02539 Eigenvalues --- 0.02570 0.02585 0.03437 0.04147 0.05508 Eigenvalues --- 0.05596 0.06294 0.06357 0.06991 0.07788 Eigenvalues --- 0.08082 0.08286 0.09394 0.12791 0.13329 Eigenvalues --- 0.15688 0.15804 0.15878 0.15963 0.15979 Eigenvalues --- 0.16000 0.16006 0.16011 0.16056 0.16112 Eigenvalues --- 0.16264 0.17187 0.20436 0.22036 0.22158 Eigenvalues --- 0.22822 0.22985 0.23471 0.23651 0.23770 Eigenvalues --- 0.23890 0.24607 0.24873 0.24913 0.25000 Eigenvalues --- 0.25284 0.25356 0.25854 0.26202 0.26397 Eigenvalues --- 0.27652 0.30743 0.32908 0.34476 0.34692 Eigenvalues --- 0.34957 0.35472 0.35525 0.35800 0.35870 Eigenvalues --- 0.35900 0.35936 0.35975 0.36060 0.36200 Eigenvalues --- 0.36425 0.36628 0.37729 0.38844 0.40113 Eigenvalues --- 0.40898 0.41548 0.42367 0.42583 0.43103 Eigenvalues --- 0.43869 0.44706 0.45459 0.46148 0.46485 Eigenvalues --- 0.47180 0.47284 0.47436 0.47887 0.49770 Eigenvalues --- 0.50515 0.51560 0.52283 0.52641 0.53404 Eigenvalues --- 0.53628 0.54540 0.55005 0.56875 0.58944 Eigenvalues --- 0.62241 0.68026 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.12296814D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02412694D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 -0.00000 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-3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07269 -0.00000 0.00000 -0.00000 -0.00000 -0.07269 D40 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09468 D43 -2.20375 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 0.00000 -0.00000 -0.00000 1.03780 D45 0.08902 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0.00000 0.00000 -3.10332 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 -0.00000 0.00000 -0.00000 -0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12253 -0.00000 0.00000 -0.00000 -0.00000 -3.12253 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05514 -0.00000 0.00000 -0.00003 -0.00003 -3.05517 D80 0.08602 -0.00000 0.00000 -0.00003 -0.00003 0.08599 D81 0.09925 -0.00000 0.00000 -0.00003 -0.00003 0.09922 D82 -3.04278 -0.00000 0.00000 -0.00003 -0.00003 -3.04281 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.005395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.328494 7.763831 2 9 0 -0.197837 7.355250 1.466914 3 9 0 3.059974 10.104028 4.835243 4 8 0 2.796899 5.893053 5.092813 5 1 0 1.849053 5.717088 5.063913 6 7 0 4.816667 6.251633 1.482626 7 7 0 4.790281 8.247124 2.541869 8 7 0 4.713039 7.232794 3.431498 9 7 0 1.925697 7.700852 8.772243 10 7 0 -0.170296 9.202914 15.904717 11 6 0 4.854876 7.605708 1.393744 12 6 0 4.716540 6.055239 2.779313 13 6 0 4.480676 7.502117 4.824283 14 6 0 2.996158 7.285827 5.186105 15 6 0 2.089124 8.057261 4.171787 16 6 0 1.295016 7.348534 3.271158 17 6 0 0.562163 8.047819 2.329099 18 6 0 0.533563 9.442856 2.311042 19 6 0 1.361809 10.105888 3.179714 20 6 0 2.146575 9.442789 4.069958 21 6 0 2.645199 7.810110 6.511781 22 6 0 2.261038 7.093777 7.631286 23 6 0 1.761906 5.489022 9.381824 24 6 0 1.653997 6.826239 9.752528 25 6 0 1.265334 7.314881 11.081498 26 6 0 1.073409 6.442491 12.155697 27 6 0 0.703937 6.924040 13.397266 28 6 0 0.521509 8.297124 13.582486 29 6 0 0.714187 9.178106 12.514740 30 6 0 1.083291 8.686672 11.277176 31 6 0 0.139705 8.798050 14.864287 32 1 0 4.938621 8.132762 0.458304 33 1 0 4.646393 5.110368 3.289483 34 1 0 1.287020 6.270083 3.235123 35 1 0 -0.182613 9.943226 1.668767 36 1 0 2.664582 8.883025 6.637771 37 1 0 1.578530 4.616985 9.986525 38 1 0 1.218558 5.378695 12.031857 39 1 0 0.557783 6.246528 14.225653 40 1 0 0.572798 10.238824 12.662254 41 1 0 1.235013 9.356936 10.444249 42 1 0 4.766980 8.530558 5.010631 43 1 0 5.078321 6.830232 5.437946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046346 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924795 4.227039 0.000000 5 H 2.754147 4.451037 4.556738 0.964474 0.000000 6 N 6.855582 5.134536 5.400643 4.152287 4.681675 7 N 6.507284 5.179989 3.420762 4.002817 4.627376 8 N 5.344464 5.290680 3.598209 2.868182 3.628300 9 N 2.595630 7.615555 4.749927 4.191102 4.206295 10 N 9.329754 14.555576 11.566327 11.690026 11.565111 11 C 7.256458 5.059446 4.615971 4.566353 5.106075 12 C 5.617722 5.250097 4.833606 3.010582 3.681877 13 C 4.293396 5.760380 2.964532 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515935 16 C 5.013779 2.341784 3.626869 2.773537 2.486472 17 C 6.301678 1.341870 4.092408 4.156342 3.816753 18 C 7.038265 2.367615 3.632008 5.045993 4.815616 19 C 6.677616 3.596136 2.371612 4.844318 4.800956 20 C 5.529828 4.077980 1.362789 3.750971 3.867469 21 C 2.810486 5.808652 2.871389 2.389893 2.666630 22 C 1.770532 6.641831 4.185423 2.858798 2.942177 23 C 1.691845 8.364759 6.607167 4.430583 4.324808 24 C 2.555267 8.506500 6.074567 4.887740 4.821968 25 C 3.985263 9.725365 7.072183 6.342841 6.253400 26 C 4.676119 10.802745 8.422728 7.290860 7.170861 27 C 6.050519 11.972153 9.432469 8.625970 8.497812 28 C 6.751802 12.173401 9.285633 9.112162 8.999170 29 C 6.299754 11.234280 8.082990 8.379395 8.293455 30 C 4.993477 9.982746 6.885832 6.999079 6.928886 31 C 8.174451 13.479066 10.526884 10.534771 10.414487 32 H 8.280932 5.291976 5.154880 5.575118 6.049177 33 H 5.090050 5.641614 5.462850 2.699116 3.367762 34 H 4.720604 2.551265 4.516955 2.423406 1.991521 35 H 8.016481 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104531 2.212756 3.368135 3.628398 37 H 2.422893 9.123451 7.670594 5.202037 5.051289 38 H 4.386414 10.841170 8.804024 7.134848 7.004590 39 H 6.737408 12.829094 10.455672 9.409961 9.267426 40 H 7.130964 11.586395 8.213789 9.007153 8.933629 41 H 4.939843 9.308725 5.945552 6.563219 6.524842 42 H 4.926661 6.211979 2.328184 3.293084 4.053733 43 H 3.972478 6.624392 3.892905 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974739 6.879086 6.042509 0.000000 10 N 15.542734 14.285887 13.539185 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939232 15.439293 12 C 1.315292 2.205942 1.346103 6.812639 14.354973 13 C 3.583751 2.420807 1.437490 4.706783 12.136732 14 C 4.254358 3.336908 2.455431 3.765437 11.339766 15 C 4.234545 3.160528 2.848281 4.617134 12.003297 16 C 4.099275 3.681875 3.423739 5.548318 12.852731 17 C 4.695061 4.238157 4.371421 6.594977 13.644346 18 C 5.405105 4.427494 4.858788 6.835183 13.614000 19 C 5.447149 3.951743 4.421404 6.113800 12.848674 20 C 4.899709 3.279307 3.446513 5.019424 12.061797 21 C 5.695306 4.533493 3.754650 2.374723 9.904250 22 C 6.711666 5.799090 4.865167 1.335208 8.877473 23 C 8.503556 7.972651 6.867045 2.300133 7.750777 24 C 8.872650 7.990544 7.034091 1.341539 6.842957 25 C 10.289840 9.285451 8.391419 2.432635 5.374862 26 C 11.312067 10.464107 9.485944 3.709128 4.818909 27 C 12.622413 11.674263 10.746384 4.846336 3.499266 28 C 13.001501 11.837235 11.033779 5.046357 2.586853 29 C 12.128566 10.813853 10.113374 4.201942 3.503552 30 C 10.761074 9.499504 8.766042 2.820669 4.822046 31 C 14.402328 13.182313 12.412658 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853578 16.304537 33 H 2.143877 3.227827 2.128216 6.646312 14.110052 34 H 3.940811 4.081927 3.564125 5.754538 13.086019 35 H 6.217339 5.326232 5.866948 7.741614 14.255192 36 H 6.175047 4.658259 4.147243 2.549403 9.696142 37 H 9.245209 8.883477 7.722433 3.332453 7.688572 38 H 11.180102 10.537787 9.466533 4.064178 5.617172 39 H 13.435880 12.586789 11.608302 5.807403 3.477006 40 H 12.605245 11.143439 10.553894 4.837750 3.484087 41 H 10.138138 8.736088 8.110939 2.452603 5.640508 42 H 4.200331 2.485088 2.044691 4.786547 11.979561 43 H 4.005970 3.236945 2.078778 4.670605 11.947004 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204170 1.543208 0.000000 15 C 3.945987 3.584744 2.540366 1.564180 0.000000 16 C 4.032794 3.690711 3.547424 2.562194 1.394286 17 C 4.415624 4.629461 4.677444 3.829810 2.393157 18 C 4.784381 5.403010 5.065822 4.356963 2.793209 19 C 4.652108 5.274685 4.383100 3.827459 2.389576 20 C 4.227515 4.443645 3.127818 2.572947 1.390453 21 C 5.578419 4.615337 2.512267 1.468149 2.417824 22 C 6.774733 5.536216 3.601777 2.560506 3.595272 23 C 8.823619 7.255591 5.675865 4.728207 5.817852 24 C 8.984569 7.655020 5.721409 4.781719 5.731441 25 C 10.335472 9.078755 7.037487 6.144286 6.998132 26 C 11.466134 10.066725 8.153644 7.278970 8.208652 27 C 12.719258 11.384055 9.385839 8.532780 9.397467 28 C 12.954596 11.803934 9.644333 8.811687 9.543385 29 C 11.970560 10.979511 8.725738 7.905504 8.529455 30 C 10.633700 9.609298 7.388181 6.536251 7.203777 31 C 14.321664 13.210489 11.014770 10.203595 10.893969 32 H 1.076961 3.122900 4.434997 5.180981 4.681377 33 H 3.140703 1.076092 2.846672 3.324617 4.000283 34 H 4.231332 3.466342 3.773961 2.785537 2.171339 35 H 5.560209 6.352280 6.136983 5.434889 3.870758 36 H 5.824839 5.205247 2.914420 2.183647 2.663477 37 H 9.669685 7.991219 6.587502 5.672426 6.775498 38 H 11.460884 9.914794 8.191426 7.325390 8.349448 39 H 13.600379 12.179924 10.264081 9.420151 10.329762 40 H 12.338915 11.504152 9.175776 8.395575 8.896432 41 H 9.903629 9.042869 6.749719 5.919392 6.462386 42 H 3.734293 3.332945 1.083690 2.171625 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540859 4.678715 4.977054 4.245039 2.979390 22 C 4.473121 5.648855 6.066905 5.449580 4.267788 23 C 6.404374 7.597878 8.193752 7.742202 6.632960 24 C 6.512282 7.602083 7.967293 7.351418 6.275394 25 C 7.810469 8.811137 9.054538 8.380765 7.380127 26 C 8.933368 9.969980 10.305865 9.699068 8.690952 27 C 10.152223 11.125975 11.370040 10.721722 9.768520 28 C 10.383719 11.256222 11.329532 10.592233 9.718106 29 C 9.440789 10.249290 10.208729 9.403345 8.569488 30 C 8.119838 8.985978 9.014742 8.225609 7.324362 31 C 11.740379 12.564723 12.575963 11.820881 10.998216 32 H 4.669369 4.760301 4.955151 4.908450 4.749288 33 H 4.030068 5.121708 6.053360 5.979613 5.062421 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945181 4.866455 4.855433 3.892399 2.678681 37 H 7.255198 8.452207 9.126556 8.746868 7.656162 38 H 8.979753 10.084572 10.558449 10.036300 8.987208 39 H 11.034442 12.032152 12.335925 11.728337 10.764687 40 H 9.852313 10.562894 10.381845 9.516238 8.771431 41 H 7.449196 8.247556 8.163851 7.304141 6.439713 42 H 4.059246 5.010403 5.103125 4.174819 2.929771 43 H 4.390558 5.616327 6.103946 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799125 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722810 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775984 7.727931 6.605953 5.684294 4.216198 32 H 6.481394 7.726616 9.834128 9.943759 11.270058 33 H 4.655812 5.336205 6.751316 7.325954 8.775360 34 H 3.866888 4.577491 6.214298 6.551377 7.915660 35 H 6.000124 7.045738 9.116596 8.856406 9.879486 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454841 3.753316 4.045631 2.656775 2.139391 42 H 2.697119 3.900246 6.114633 5.922917 7.113004 43 H 2.834319 3.580122 5.324624 5.508323 6.828135 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848539 12.817809 11.498625 33 H 9.651453 10.999984 11.537591 10.821927 9.449280 34 H 8.924797 10.199843 10.571794 9.741459 8.399763 35 H 11.126924 12.143276 12.047495 10.909848 9.772562 36 H 6.239836 7.305651 7.291441 6.199184 4.905417 37 H 2.879745 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309902 9.456473 9.568449 8.553134 7.270731 43 H 7.830571 9.082665 9.447213 8.639397 7.314591 31 32 33 34 35 31 C 0.000000 32 H 15.198833 0.000000 33 H 12.957057 4.151606 0.000000 34 H 11.955936 4.951210 3.554333 0.000000 35 H 13.249040 5.565073 7.021577 4.255029 0.000000 36 H 8.605684 6.627213 5.419552 4.505902 5.824220 37 H 6.583623 10.697565 7.382790 6.956949 10.032725 38 H 4.569308 12.464785 9.394209 8.842046 11.410164 39 H 2.663251 14.570159 11.730619 11.014722 13.110650 40 H 2.666898 13.131348 11.434338 10.253381 11.023375 41 H 4.587896 10.720747 8.992305 7.842376 8.908562 42 H 10.889342 4.572896 3.830742 4.513568 6.136950 43 H 10.822113 5.149071 2.785747 4.420425 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519828 6.306830 4.943204 4.287525 0.000000 41 H 4.093597 4.774374 4.283360 4.942904 2.477055 42 H 2.681771 7.088144 8.474854 10.385123 8.891382 43 H 3.388167 6.151143 7.777171 9.899484 9.171089 41 42 43 41 H 0.000000 42 H 6.533139 0.000000 43 H 6.798406 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371193 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144940606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792352746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000027 -0.000016 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2796 1210. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1988 748. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 -0.000000026 -0.000000135 2 9 -0.000000726 0.000000950 0.000000248 3 9 0.000000542 -0.000000156 0.000000042 4 8 -0.000000848 -0.000000066 -0.000000109 5 1 -0.000000675 0.000000196 -0.000000086 6 7 -0.000000977 -0.000000537 -0.000000301 7 7 -0.000000331 -0.000000609 -0.000000229 8 7 -0.000000358 -0.000000535 -0.000000195 9 7 0.000000171 0.000000055 0.000000250 10 7 0.000001484 0.000000317 0.000000349 11 6 -0.000000640 -0.000000662 -0.000000388 12 6 -0.000001034 -0.000000631 -0.000000403 13 6 -0.000000167 -0.000000531 -0.000000333 14 6 -0.000000477 -0.000000342 -0.000000135 15 6 -0.000000164 0.000000335 -0.000000117 16 6 -0.000000442 0.000000321 0.000000214 17 6 -0.000000381 0.000000720 0.000000191 18 6 -0.000000014 0.000000721 0.000000192 19 6 0.000000398 0.000000397 0.000000296 20 6 0.000000258 0.000000043 0.000000062 21 6 0.000000096 -0.000000064 0.000000141 22 6 0.000000014 -0.000000235 -0.000000265 23 6 -0.000000384 -0.000000047 0.000000065 24 6 0.000000127 0.000000073 -0.000000148 25 6 0.000000389 0.000000048 0.000000105 26 6 0.000000217 0.000000099 0.000000117 27 6 0.000000542 0.000000064 0.000000106 28 6 0.000000930 0.000000263 0.000000274 29 6 0.000001122 0.000000185 0.000000191 30 6 0.000000832 0.000000180 0.000000192 31 6 0.000001302 0.000000241 0.000000243 32 1 -0.000000556 -0.000000551 -0.000000259 33 1 -0.000001143 -0.000000577 -0.000000420 34 1 -0.000000791 0.000000462 0.000000006 35 1 0.000000163 0.000000956 0.000000346 36 1 0.000000358 -0.000000164 -0.000000017 37 1 -0.000000570 0.000000090 -0.000000091 38 1 -0.000000108 0.000000091 0.000000006 39 1 0.000000406 0.000000180 0.000000109 40 1 0.000001457 0.000000217 0.000000302 41 1 0.000000934 0.000000110 0.000000193 42 1 0.000000068 -0.000000756 -0.000000248 43 1 -0.000000437 -0.000000823 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001484 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000032 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= 8.19D-12 DEPred=-3.01D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00101 0.00400 0.00602 0.00768 0.01180 Eigenvalues --- 0.01237 0.01526 0.01601 0.01703 0.01839 Eigenvalues --- 0.01853 0.01879 0.02079 0.02090 0.02119 Eigenvalues --- 0.02120 0.02124 0.02182 0.02188 0.02225 Eigenvalues --- 0.02227 0.02251 0.02254 0.02259 0.02299 Eigenvalues --- 0.02349 0.02387 0.02424 0.02479 0.02539 Eigenvalues --- 0.02570 0.02587 0.03439 0.04151 0.05509 Eigenvalues --- 0.05597 0.06298 0.06355 0.06987 0.07795 Eigenvalues --- 0.08081 0.08289 0.09391 0.12793 0.13329 Eigenvalues --- 0.15684 0.15797 0.15880 0.15962 0.15979 Eigenvalues --- 0.16000 0.16006 0.16011 0.16053 0.16112 Eigenvalues --- 0.16277 0.17182 0.20485 0.22032 0.22126 Eigenvalues --- 0.22830 0.22986 0.23463 0.23649 0.23776 Eigenvalues --- 0.23892 0.24600 0.24870 0.24913 0.25003 Eigenvalues --- 0.25295 0.25356 0.25856 0.26212 0.26414 Eigenvalues --- 0.27658 0.30723 0.32906 0.34473 0.34701 Eigenvalues --- 0.34958 0.35473 0.35526 0.35801 0.35870 Eigenvalues --- 0.35901 0.35937 0.35975 0.36063 0.36204 Eigenvalues --- 0.36426 0.36628 0.37724 0.38844 0.40110 Eigenvalues --- 0.40884 0.41541 0.42358 0.42598 0.43115 Eigenvalues --- 0.43858 0.44688 0.45465 0.46148 0.46486 Eigenvalues --- 0.47195 0.47288 0.47420 0.47902 0.49734 Eigenvalues --- 0.50544 0.51559 0.52278 0.52640 0.53425 Eigenvalues --- 0.53625 0.54538 0.55016 0.56874 0.59086 Eigenvalues --- 0.62261 0.68061 1.28803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-6.63757664D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00605470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 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1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12289 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 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0.00000 0.00000 0.00000 0.00832 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93176 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07269 0.00000 0.00000 -0.00000 -0.00000 -0.07269 D40 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09468 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 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0.00000 -3.13457 D63 -3.10332 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12253 0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05517 -0.00000 0.00000 -0.00000 -0.00000 -3.05517 D80 0.08599 -0.00000 0.00000 -0.00000 -0.00000 0.08599 D81 0.09922 -0.00000 0.00000 -0.00000 -0.00000 0.09921 D82 -3.04281 -0.00000 0.00000 -0.00000 -0.00000 -3.04281 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.532324D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.328494 7.763831 2 9 0 -0.197835 7.355248 1.466912 3 9 0 3.059971 10.104029 4.835243 4 8 0 2.796898 5.893053 5.092813 5 1 0 1.849053 5.717088 5.063912 6 7 0 4.816667 6.251633 1.482627 7 7 0 4.790280 8.247124 2.541869 8 7 0 4.713039 7.232795 3.431499 9 7 0 1.925698 7.700853 8.772244 10 7 0 -0.170296 9.202914 15.904718 11 6 0 4.854875 7.605708 1.393744 12 6 0 4.716540 6.055239 2.779315 13 6 0 4.480676 7.502118 4.824283 14 6 0 2.996157 7.285828 5.186105 15 6 0 2.089123 8.057261 4.171787 16 6 0 1.295017 7.348534 3.271157 17 6 0 0.562164 8.047818 2.329097 18 6 0 0.533563 9.442855 2.311040 19 6 0 1.361808 10.105888 3.179713 20 6 0 2.146573 9.442789 4.069957 21 6 0 2.645199 7.810110 6.511781 22 6 0 2.261038 7.093777 7.631286 23 6 0 1.761906 5.489022 9.381824 24 6 0 1.653997 6.826239 9.752528 25 6 0 1.265334 7.314881 11.081498 26 6 0 1.073407 6.442491 12.155697 27 6 0 0.703935 6.924039 13.397266 28 6 0 0.521510 8.297123 13.582487 29 6 0 0.714189 9.178106 12.514741 30 6 0 1.083294 8.686672 11.277177 31 6 0 0.139706 8.798050 14.864288 32 1 0 4.938620 8.132762 0.458304 33 1 0 4.646394 5.110369 3.289484 34 1 0 1.287022 6.270083 3.235122 35 1 0 -0.182612 9.943225 1.668764 36 1 0 2.664581 8.883025 6.637771 37 1 0 1.578531 4.616985 9.986525 38 1 0 1.218554 5.378694 12.031856 39 1 0 0.557779 6.246528 14.225653 40 1 0 0.572803 10.238825 12.662256 41 1 0 1.235017 9.356936 10.444251 42 1 0 4.766979 8.530559 5.010631 43 1 0 5.078320 6.830233 5.437947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924795 4.227039 0.000000 5 H 2.754148 4.451036 4.556738 0.964474 0.000000 6 N 6.855582 5.134535 5.400645 4.152287 4.681674 7 N 6.507284 5.179987 3.420764 4.002816 4.627375 8 N 5.344464 5.290679 3.598210 2.868182 3.628299 9 N 2.595630 7.615557 4.749927 4.191102 4.206296 10 N 9.329754 14.555578 11.566326 11.690026 11.565112 11 C 7.256457 5.059443 4.615973 4.566352 5.106074 12 C 5.617721 5.250095 4.833607 3.010582 3.681876 13 C 4.293396 5.760380 2.964533 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515935 16 C 5.013780 2.341784 3.626869 2.773536 2.486472 17 C 6.301679 1.341870 4.092409 4.156342 3.816752 18 C 7.038266 2.367615 3.632009 5.045992 4.815615 19 C 6.677617 3.596136 2.371612 4.844317 4.800956 20 C 5.529829 4.077980 1.362789 3.750971 3.867468 21 C 2.810486 5.808653 2.871389 2.389893 2.666630 22 C 1.770532 6.641832 4.185423 2.858798 2.942179 23 C 1.691845 8.364760 6.607167 4.430583 4.324809 24 C 2.555267 8.506502 6.074566 4.887740 4.821969 25 C 3.985263 9.725367 7.072183 6.342841 6.253401 26 C 4.676119 10.802746 8.422727 7.290860 7.170862 27 C 6.050519 11.972154 9.432469 8.625970 8.497813 28 C 6.751802 12.173403 9.285632 9.112162 8.999171 29 C 6.299754 11.234283 8.082988 8.379395 8.293456 30 C 4.993477 9.982749 6.885831 6.999079 6.928888 31 C 8.174452 13.479068 10.526883 10.534771 10.414488 32 H 8.280931 5.291973 5.154882 5.575117 6.049175 33 H 5.090050 5.641614 5.462852 2.699116 3.367762 34 H 4.720604 2.551265 4.516955 2.423405 1.991520 35 H 8.016483 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104532 2.212756 3.368135 3.628399 37 H 2.422893 9.123452 7.670594 5.202037 5.051290 38 H 4.386414 10.841170 8.804024 7.134848 7.004590 39 H 6.737408 12.829095 10.455672 9.409961 9.267427 40 H 7.130964 11.586398 8.213787 9.007152 8.933630 41 H 4.939843 9.308729 5.945550 6.563219 6.524844 42 H 4.926661 6.211979 2.328185 3.293085 4.053733 43 H 3.972478 6.624392 3.892906 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974738 6.879085 6.042508 0.000000 10 N 15.542733 14.285887 13.539184 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439293 12 C 1.315292 2.205942 1.346103 6.812639 14.354972 13 C 3.583751 2.420807 1.437490 4.706782 12.136732 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234545 3.160526 2.848281 4.617135 12.003298 16 C 4.099274 3.681873 3.423738 5.548319 12.852732 17 C 4.695060 4.238155 4.371421 6.594979 13.644347 18 C 5.405104 4.427492 4.858787 6.835185 13.614002 19 C 5.447149 3.951742 4.421404 6.113802 12.848675 20 C 4.899710 3.279307 3.446513 5.019425 12.061798 21 C 5.695306 4.533493 3.754650 2.374723 9.904250 22 C 6.711665 5.799089 4.865166 1.335208 8.877473 23 C 8.503555 7.972651 6.867044 2.300133 7.750777 24 C 8.872649 7.990543 7.034091 1.341539 6.842957 25 C 10.289839 9.285450 8.391418 2.432635 5.374862 26 C 11.312066 10.464107 9.485944 3.709128 4.818909 27 C 12.622413 11.674263 10.746383 4.846336 3.499266 28 C 13.001500 11.837235 11.033778 5.046357 2.586853 29 C 12.128565 10.813852 10.113373 4.201942 3.503552 30 C 10.761073 9.499503 8.766041 2.820669 4.822046 31 C 14.402328 13.182312 12.412657 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304537 33 H 2.143877 3.227827 2.128216 6.646311 14.110051 34 H 3.940809 4.081925 3.564123 5.754539 13.086020 35 H 6.217338 5.326229 5.866947 7.741617 14.255195 36 H 6.175047 4.658259 4.147243 2.549403 9.696141 37 H 9.245209 8.883476 7.722433 3.332453 7.688572 38 H 11.180101 10.537787 9.466533 4.064178 5.617172 39 H 13.435879 12.586789 11.608302 5.807403 3.477006 40 H 12.605244 11.143438 10.553893 4.837750 3.484087 41 H 10.138137 8.736087 8.110937 2.452603 5.640508 42 H 4.200331 2.485088 2.044691 4.786546 11.979560 43 H 4.005970 3.236945 2.078778 4.670604 11.947003 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204170 1.543209 0.000000 15 C 3.945986 3.584744 2.540366 1.564180 0.000000 16 C 4.032792 3.690710 3.547423 2.562193 1.394286 17 C 4.415622 4.629460 4.677443 3.829810 2.393157 18 C 4.784379 5.403010 5.065821 4.356963 2.793209 19 C 4.652108 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443645 3.127818 2.572947 1.390453 21 C 5.578419 4.615337 2.512266 1.468149 2.417825 22 C 6.774732 5.536215 3.601777 2.560506 3.595273 23 C 8.823618 7.255590 5.675865 4.728207 5.817852 24 C 8.984568 7.655019 5.721409 4.781719 5.731441 25 C 10.335472 9.078754 7.037487 6.144286 6.998133 26 C 11.466133 10.066724 8.153644 7.278970 8.208653 27 C 12.719258 11.384055 9.385839 8.532780 9.397468 28 C 12.954596 11.803934 9.644332 8.811686 9.543386 29 C 11.970559 10.979509 8.725737 7.905504 8.529456 30 C 10.633699 9.609297 7.388180 6.536250 7.203778 31 C 14.321664 13.210488 11.014769 10.203595 10.893969 32 H 1.076961 3.122900 4.434997 5.180980 4.681376 33 H 3.140703 1.076092 2.846671 3.324617 4.000283 34 H 4.231330 3.466340 3.773960 2.785537 2.171339 35 H 5.560207 6.352279 6.136983 5.434889 3.870758 36 H 5.824839 5.205247 2.914420 2.183647 2.663478 37 H 9.669684 7.991218 6.587502 5.672426 6.775499 38 H 11.460883 9.914794 8.191426 7.325390 8.349449 39 H 13.600378 12.179924 10.264082 9.420151 10.329762 40 H 12.338915 11.504150 9.175775 8.395574 8.896433 41 H 9.903628 9.042867 6.749717 5.919392 6.462388 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540860 4.678716 4.977056 4.245040 2.979391 22 C 4.473122 5.648856 6.066906 5.449581 4.267789 23 C 6.404375 7.597880 8.193754 7.742203 6.632961 24 C 6.512283 7.602084 7.967295 7.351420 6.275394 25 C 7.810470 8.811139 9.054540 8.380766 7.380127 26 C 8.933369 9.969981 10.305866 9.699069 8.690953 27 C 10.152224 11.125976 11.370042 10.721723 9.768520 28 C 10.383721 11.256224 11.329534 10.592235 9.718106 29 C 9.440791 10.249292 10.208732 9.403347 8.569489 30 C 8.119840 8.985981 9.014745 8.225611 7.324363 31 C 11.740380 12.564725 12.575966 11.820882 10.998217 32 H 4.669367 4.760299 4.955149 4.908449 4.749288 33 H 4.030068 5.121708 6.053360 5.979613 5.062421 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945182 4.866456 4.855434 3.892400 2.678681 37 H 7.255199 8.452208 9.126557 8.746869 7.656163 38 H 8.979753 10.084572 10.558450 10.036300 8.987208 39 H 11.034442 12.032153 12.335927 11.728338 10.764688 40 H 9.852315 10.562897 10.381848 9.516240 8.771432 41 H 7.449198 8.247559 8.163855 7.304144 6.439714 42 H 4.059246 5.010402 5.103125 4.174819 2.929771 43 H 4.390558 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767797 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726616 9.834128 9.943758 11.270058 33 H 4.655812 5.336204 6.751315 7.325953 8.775359 34 H 3.866888 4.577492 6.214299 6.551378 7.915661 35 H 6.000125 7.045740 9.116598 8.856409 9.879489 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753316 4.045631 2.656775 2.139391 42 H 2.697119 3.900245 6.114633 5.922917 7.113004 43 H 2.834318 3.580121 5.324623 5.508322 6.828134 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667856 13.848539 12.817808 11.498624 33 H 9.651452 10.999983 11.537590 10.821926 9.449279 34 H 8.924798 10.199843 10.571795 9.741460 8.399765 35 H 11.126926 12.143278 12.047499 10.909852 9.772566 36 H 6.239836 7.305650 7.291441 6.199183 4.905417 37 H 2.879745 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309902 9.456473 9.568449 8.553133 7.270730 43 H 7.830571 9.082665 9.447212 8.639395 7.314589 31 32 33 34 35 31 C 0.000000 32 H 15.198833 0.000000 33 H 12.957056 4.151606 0.000000 34 H 11.955937 4.951208 3.554332 0.000000 35 H 13.249044 5.565070 7.021576 4.255030 0.000000 36 H 8.605684 6.627213 5.419552 4.505902 5.824222 37 H 6.583623 10.697564 7.382789 6.956950 10.032727 38 H 4.569308 12.464785 9.394208 8.842046 11.410166 39 H 2.663251 14.570159 11.730619 11.014722 13.110652 40 H 2.666898 13.131348 11.434337 10.253383 11.023379 41 H 4.587896 10.720746 8.992303 7.842378 8.908567 42 H 10.889341 4.572896 3.830742 4.513567 6.136950 43 H 10.822112 5.149071 2.785747 4.420424 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519827 6.306830 4.943204 4.287525 0.000000 41 H 4.093596 4.774374 4.283360 4.942904 2.477055 42 H 2.681771 7.088144 8.474855 10.385123 8.891381 43 H 3.388166 6.151143 7.777171 9.899484 9.171086 41 42 43 41 H 0.000000 42 H 6.533137 0.000000 43 H 6.798403 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371193 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145002025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792414152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 4.48D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3043 2901. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000584 -0.000000025 -0.000000064 2 9 -0.000000720 0.000000964 0.000000276 3 9 0.000000646 -0.000000146 0.000000043 4 8 -0.000000782 -0.000000098 -0.000000095 5 1 -0.000000714 0.000000197 -0.000000062 6 7 -0.000001136 -0.000000551 -0.000000363 7 7 -0.000000147 -0.000000604 -0.000000233 8 7 -0.000000547 -0.000000534 -0.000000275 9 7 0.000000204 -0.000000042 0.000000160 10 7 0.000001507 0.000000304 0.000000328 11 6 -0.000000627 -0.000000587 -0.000000338 12 6 -0.000000857 -0.000000673 -0.000000352 13 6 -0.000000237 -0.000000588 -0.000000310 14 6 -0.000000397 -0.000000271 -0.000000082 15 6 -0.000000086 0.000000136 0.000000030 16 6 -0.000000513 0.000000350 0.000000096 17 6 -0.000000382 0.000000749 0.000000172 18 6 -0.000000048 0.000000589 0.000000214 19 6 0.000000325 0.000000654 0.000000170 20 6 0.000000263 0.000000029 0.000000108 21 6 0.000000053 -0.000000098 0.000000101 22 6 -0.000000064 -0.000000148 -0.000000177 23 6 -0.000000379 0.000000004 -0.000000004 24 6 0.000000122 0.000000065 -0.000000130 25 6 0.000000385 0.000000037 0.000000104 26 6 0.000000276 0.000000105 0.000000086 27 6 0.000000583 0.000000047 0.000000106 28 6 0.000000945 0.000000221 0.000000234 29 6 0.000001084 0.000000215 0.000000154 30 6 0.000000794 0.000000148 0.000000155 31 6 0.000001252 0.000000285 0.000000340 32 1 -0.000000555 -0.000000548 -0.000000276 33 1 -0.000001150 -0.000000597 -0.000000411 34 1 -0.000000805 0.000000444 0.000000011 35 1 0.000000152 0.000000965 0.000000376 36 1 0.000000364 -0.000000173 -0.000000020 37 1 -0.000000555 0.000000110 -0.000000107 38 1 -0.000000084 0.000000108 0.000000022 39 1 0.000000432 0.000000179 0.000000126 40 1 0.000001430 0.000000225 0.000000300 41 1 0.000000910 0.000000107 0.000000198 42 1 0.000000067 -0.000000734 -0.000000250 43 1 -0.000000425 -0.000000821 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000477 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 0.000000057 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 Trust test= 0.00D+00 RLast= 6.17D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00150 0.00384 0.00612 0.00751 0.01176 Eigenvalues --- 0.01234 0.01524 0.01604 0.01699 0.01838 Eigenvalues --- 0.01850 0.01880 0.02079 0.02084 0.02119 Eigenvalues --- 0.02120 0.02124 0.02182 0.02188 0.02225 Eigenvalues --- 0.02228 0.02253 0.02257 0.02262 0.02299 Eigenvalues --- 0.02348 0.02384 0.02425 0.02480 0.02539 Eigenvalues --- 0.02570 0.02588 0.03452 0.04126 0.05509 Eigenvalues --- 0.05590 0.06262 0.06309 0.06960 0.07764 Eigenvalues --- 0.08078 0.08287 0.09387 0.12791 0.13331 Eigenvalues --- 0.15656 0.15776 0.15870 0.15960 0.15977 Eigenvalues --- 0.15999 0.16006 0.16011 0.16050 0.16112 Eigenvalues --- 0.16259 0.17068 0.20422 0.22004 0.22086 Eigenvalues --- 0.22825 0.22983 0.23448 0.23640 0.23753 Eigenvalues --- 0.23888 0.24582 0.24865 0.24913 0.25007 Eigenvalues --- 0.25274 0.25339 0.25853 0.26201 0.26393 Eigenvalues --- 0.27664 0.30626 0.32890 0.34462 0.34683 Eigenvalues --- 0.34958 0.35474 0.35518 0.35801 0.35870 Eigenvalues --- 0.35902 0.35937 0.35975 0.36065 0.36206 Eigenvalues --- 0.36424 0.36628 0.37694 0.38809 0.40045 Eigenvalues --- 0.40870 0.41520 0.42343 0.42592 0.43112 Eigenvalues --- 0.43826 0.44675 0.45458 0.46149 0.46473 Eigenvalues --- 0.47187 0.47283 0.47391 0.47890 0.49678 Eigenvalues --- 0.50551 0.51534 0.52282 0.52633 0.53393 Eigenvalues --- 0.53586 0.54536 0.55023 0.56869 0.59167 Eigenvalues --- 0.62151 0.68032 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.23995809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49724078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08711 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 0.00000 0.00000 -0.00001 -0.00001 3.12898 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26449 -0.00000 0.00000 0.00000 0.00000 1.26450 D8 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.141153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229503 5.328493 7.763827 2 9 0 -0.197836 7.355301 1.466906 3 9 0 3.060009 10.104023 4.835249 4 8 0 2.796870 5.893051 5.092810 5 1 0 1.849022 5.717100 5.063904 6 7 0 4.816648 6.251613 1.482627 7 7 0 4.790296 8.247101 2.541876 8 7 0 4.713037 7.232769 3.431503 9 7 0 1.925697 7.700853 8.772244 10 7 0 -0.170301 9.202907 15.904720 11 6 0 4.854881 7.605687 1.393749 12 6 0 4.716517 6.055216 2.779314 13 6 0 4.480673 7.502092 4.824287 14 6 0 2.996149 7.285823 5.186104 15 6 0 2.089131 8.057272 4.171784 16 6 0 1.295015 7.348559 3.271152 17 6 0 0.562175 8.047857 2.329092 18 6 0 0.533598 9.442894 2.311036 19 6 0 1.361851 10.105912 3.179712 20 6 0 2.146603 9.442799 4.069958 21 6 0 2.645198 7.810107 6.511781 22 6 0 2.261031 7.093775 7.631284 23 6 0 1.761889 5.489023 9.381822 24 6 0 1.653994 6.826241 9.752528 25 6 0 1.265334 7.314882 11.081499 26 6 0 1.073516 6.442501 12.155725 27 6 0 0.704043 6.924047 13.397294 28 6 0 0.521507 8.297120 13.582488 29 6 0 0.714079 9.178094 12.514715 30 6 0 1.083187 8.686662 11.277152 31 6 0 0.139702 8.798045 14.864289 32 1 0 4.938635 8.132743 0.458312 33 1 0 4.646355 5.110344 3.289480 34 1 0 1.287003 6.270108 3.235115 35 1 0 -0.182565 9.943277 1.668757 36 1 0 2.664592 8.883021 6.637773 37 1 0 1.578498 4.616989 9.986522 38 1 0 1.218758 5.378714 12.031904 39 1 0 0.557973 6.246543 14.225702 40 1 0 0.572608 10.238804 12.662210 41 1 0 1.234828 9.356920 10.444205 42 1 0 4.766992 8.530527 5.010639 43 1 0 5.078305 6.830195 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046356 0.000000 3 F 5.663215 5.432749 0.000000 4 O 2.788363 4.924796 4.227039 0.000000 5 H 2.754155 4.451036 4.556738 0.964474 0.000000 6 N 6.855577 5.134532 5.400640 4.152287 4.681671 7 N 6.507281 5.179993 3.420761 4.002818 4.627377 8 N 5.344459 5.290683 3.598208 2.868184 3.628300 9 N 2.595630 7.615561 4.749929 4.191101 4.206298 10 N 9.329752 14.555579 11.566335 11.690023 11.565112 11 C 7.256454 5.059446 4.615968 4.566353 5.106073 12 C 5.617717 5.250095 4.833603 3.010582 3.681874 13 C 4.293390 5.760382 2.964532 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513171 3.611004 2.360504 2.456223 2.515935 16 C 5.013787 2.341784 3.626869 2.773537 2.486471 17 C 6.301688 1.341870 4.092409 4.156343 3.816752 18 C 7.038275 2.367614 3.632009 5.045993 4.815616 19 C 6.677625 3.596136 2.371612 4.844318 4.800957 20 C 5.529834 4.077980 1.362790 3.750971 3.867469 21 C 2.810486 5.808654 2.871390 2.389893 2.666632 22 C 1.770532 6.641836 4.185424 2.858796 2.942181 23 C 1.691845 8.364772 6.607168 4.430582 4.324816 24 C 2.555267 8.506510 6.074567 4.887738 4.821973 25 C 3.985262 9.725374 7.072186 6.342839 6.253404 26 C 4.676118 10.802795 8.422723 7.290858 7.170882 27 C 6.050518 11.972198 9.432467 8.625968 8.497829 28 C 6.751800 12.173406 9.285639 9.112160 8.999171 29 C 6.299752 11.234245 8.083003 8.379392 8.293441 30 C 4.993475 9.982708 6.885845 6.999076 6.928871 31 C 8.174449 13.479070 10.526891 10.534768 10.414488 32 H 8.280929 5.291976 5.154877 5.575119 6.049175 33 H 5.090044 5.641612 5.462849 2.699115 3.367759 34 H 4.720612 2.551265 4.516955 2.423407 1.991520 35 H 8.016495 2.595881 4.535063 6.083215 5.789209 36 H 3.753928 6.104530 2.212757 3.368134 3.628398 37 H 2.422895 9.123463 7.670596 5.202037 5.051297 38 H 4.386412 10.841255 8.804010 7.134845 7.004625 39 H 6.737407 12.829165 10.455666 9.409959 9.267452 40 H 7.130962 11.586329 8.213809 9.007149 8.933605 41 H 4.939841 9.308647 5.945573 6.563215 6.524811 42 H 4.926654 6.211982 2.328184 3.293085 4.053733 43 H 3.972466 6.624393 3.892905 2.490442 3.436154 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879084 6.042506 0.000000 10 N 15.542733 14.285891 13.539186 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439295 12 C 1.315292 2.205942 1.346103 6.812636 14.354972 13 C 3.583750 2.420806 1.437490 4.706779 12.136734 14 C 4.254356 3.336909 2.455432 3.765437 11.339768 15 C 4.234539 3.160527 2.848281 4.617139 12.003303 16 C 4.099270 3.681876 3.423740 5.548323 12.852734 17 C 4.695055 4.238159 4.371422 6.594984 13.644351 18 C 5.405095 4.427493 4.858787 6.835192 13.614011 19 C 5.447140 3.951740 4.421402 6.113808 12.848686 20 C 4.899703 3.279305 3.446511 5.019429 12.061807 21 C 5.695304 4.533493 3.754650 2.374723 9.904252 22 C 6.711662 5.799088 4.865164 1.335208 8.877474 23 C 8.503550 7.972647 6.867039 2.300133 7.750773 24 C 8.872645 7.990540 7.034086 1.341538 6.842957 25 C 10.289835 9.285448 8.391415 2.432635 5.374862 26 C 11.312050 10.464087 9.485920 3.709124 4.818909 27 C 12.622399 11.674246 10.746364 4.846334 3.499266 28 C 13.001498 11.837236 11.033778 5.046358 2.586853 29 C 12.128575 10.813871 10.113392 4.201946 3.503552 30 C 10.761083 9.499522 8.766061 2.820675 4.822045 31 C 14.402327 13.182315 12.412658 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853575 16.304539 33 H 2.143877 3.227827 2.128216 6.646309 14.110050 34 H 3.940806 4.081929 3.564126 5.754543 13.086020 35 H 6.217327 5.326228 5.866945 7.741626 14.255207 36 H 6.175045 4.658260 4.147243 2.549403 9.696146 37 H 9.245206 8.883474 7.722430 3.332452 7.688563 38 H 11.180072 10.537749 9.466489 4.064170 5.617173 39 H 13.435858 12.586762 11.608270 5.807400 3.477006 40 H 12.605263 11.143471 10.553927 4.837756 3.484087 41 H 10.138157 8.736123 8.110977 2.452613 5.640508 42 H 4.200331 2.485088 2.044691 4.786542 11.979563 43 H 4.005970 3.236945 2.078778 4.670599 11.947003 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204169 1.543209 0.000000 15 C 3.945983 3.584740 2.540366 1.564181 0.000000 16 C 4.032791 3.690707 3.547424 2.562194 1.394286 17 C 4.415621 4.629458 4.677444 3.829810 2.393157 18 C 4.784374 5.403005 5.065821 4.356964 2.793209 19 C 4.652101 5.274679 4.383099 3.827459 2.389576 20 C 4.227510 4.443640 3.127817 2.572947 1.390452 21 C 5.578418 4.615335 2.512266 1.468149 2.417827 22 C 6.774730 5.536212 3.601773 2.560505 3.595277 23 C 8.823615 7.255585 5.675858 4.728207 5.817859 24 C 8.984564 7.655014 5.721402 4.781717 5.731446 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466117 10.066704 8.153614 7.278964 8.208670 27 C 12.719244 11.384038 9.385814 8.532776 9.397483 28 C 12.954596 11.803932 9.644332 8.811687 9.543391 29 C 11.970572 10.979523 8.725761 7.905509 8.529449 30 C 10.633712 9.609311 7.388206 6.536256 7.203770 31 C 14.321665 13.210488 11.014770 10.203596 10.893974 32 H 1.076961 3.122900 4.434996 5.180980 4.681373 33 H 3.140703 1.076092 2.846672 3.324616 4.000280 34 H 4.231331 3.466339 3.773961 2.785537 2.171339 35 H 5.560200 6.352272 6.136982 5.434889 3.870758 36 H 5.824838 5.205246 2.914421 2.183647 2.663478 37 H 9.669682 7.991215 6.587497 5.672427 6.775505 38 H 11.460853 9.914757 8.191372 7.325378 8.349473 39 H 13.600357 12.179897 10.264043 9.420145 10.329784 40 H 12.338938 11.504175 9.175817 8.395583 8.896418 41 H 9.903653 9.042896 6.749768 5.919402 6.462366 42 H 3.734294 3.332946 1.083690 2.171626 2.845802 43 H 4.123939 2.792818 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395446 0.000000 19 C 2.759679 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245043 2.979393 22 C 4.473126 5.648861 6.066912 5.449586 4.267793 23 C 6.404384 7.597891 8.193767 7.742214 6.632967 24 C 6.512289 7.602092 7.967305 7.351428 6.275400 25 C 7.810476 8.811147 9.054551 8.380776 7.380134 26 C 8.933400 9.970022 10.305909 9.699099 8.690968 27 C 10.152251 11.126013 11.370081 10.721752 9.768536 28 C 10.383724 11.256229 11.329544 10.592245 9.718114 29 C 9.440770 10.249265 10.208710 9.403337 8.569488 30 C 8.119817 8.985950 9.014719 8.225598 7.324360 31 C 11.740383 12.564729 12.575975 11.820893 10.998225 32 H 4.669367 4.760298 4.955143 4.908441 4.749282 33 H 4.030064 5.121704 6.053355 5.979608 5.062417 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945181 4.866455 4.855434 3.892401 2.678682 37 H 7.255207 8.452219 9.126569 8.746879 7.656169 38 H 8.979804 10.084641 10.558517 10.036343 8.987228 39 H 11.034484 12.032210 12.335985 11.728378 10.764708 40 H 9.852277 10.562845 10.381801 9.516215 8.771425 41 H 7.449149 8.247494 8.163795 7.304107 6.439700 42 H 4.059247 5.010404 5.103126 4.174819 2.929771 43 H 4.390557 5.616327 6.103945 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543469 1.468330 0.000000 26 C 6.016197 4.722807 3.012891 2.501913 1.397070 27 C 7.208569 5.974938 4.393443 3.767797 2.414685 28 C 7.398793 6.315917 5.202841 4.256126 2.788013 29 C 6.452583 5.530401 4.951987 3.747577 2.414446 30 C 5.090873 4.149332 3.778599 2.472138 1.397583 31 C 8.775985 7.727932 6.605949 5.684294 4.216197 32 H 6.481392 7.726614 9.834125 9.943755 11.270056 33 H 4.655811 5.336201 6.751309 7.325948 8.775355 34 H 3.866890 4.577495 6.214308 6.551384 7.915666 35 H 6.000129 7.045748 9.116615 8.856422 9.879504 36 H 1.080461 2.085984 4.456894 3.866956 4.915657 37 H 4.838148 3.485322 1.076911 2.222892 2.928425 38 H 6.198238 4.836654 2.707415 2.735018 2.157356 39 H 8.142838 6.863275 5.048408 4.641832 3.395250 40 H 6.929789 6.168646 5.893705 4.613159 3.395267 41 H 4.454854 3.753324 4.045625 2.656775 2.139391 42 H 2.697117 3.900241 6.114624 5.922909 7.112998 43 H 2.834316 3.580115 5.324611 5.508312 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410030 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434852 13.667845 13.848539 12.817820 11.498635 33 H 9.651431 10.999966 11.537587 10.821938 9.449292 34 H 8.924829 10.199870 10.571797 9.741438 8.399740 35 H 11.126979 12.143328 12.047512 10.909826 9.772536 36 H 6.239828 7.305645 7.291444 6.199195 4.905429 37 H 2.879747 4.209578 5.252767 5.286082 4.298057 38 H 1.080772 2.125387 3.377508 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863157 40 H 3.862558 3.397829 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309865 9.456442 9.568449 8.553163 7.270762 43 H 7.830526 9.082628 9.447209 8.639427 7.314623 31 32 33 34 35 31 C 0.000000 32 H 15.198835 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955938 4.951209 3.554329 0.000000 35 H 13.249056 5.565061 7.021570 4.255030 0.000000 36 H 8.605688 6.627212 5.419552 4.505902 5.824223 37 H 6.583614 10.697563 7.382786 6.956959 10.032742 38 H 4.569309 12.464759 9.394170 8.842100 11.410248 39 H 2.663251 14.570140 11.730591 11.014765 13.110725 40 H 2.666898 13.131368 11.434360 10.253343 11.023323 41 H 4.587896 10.720768 8.992331 7.842328 8.908497 42 H 10.889343 4.572896 3.830743 4.513569 6.136950 43 H 10.822112 5.149072 2.785748 4.420424 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592970 2.212064 0.000000 39 H 8.304549 4.654843 2.450002 0.000000 40 H 6.519846 6.306816 4.943204 4.287525 0.000000 41 H 4.093620 4.774362 4.283360 4.942904 2.477055 42 H 2.681772 7.088137 8.474789 10.385076 8.891435 43 H 3.388167 6.151133 7.777090 9.899426 9.171143 41 42 43 41 H 0.000000 42 H 6.533203 0.000000 43 H 6.798473 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584497 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144263983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791676069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000086 0.000050 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1691 217. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000550 -0.000000033 -0.000000008 2 9 -0.000000660 0.000000938 0.000000207 3 9 0.000000485 -0.000000231 -0.000000019 4 8 -0.000000502 -0.000000062 -0.000000230 5 1 -0.000000994 0.000000140 -0.000000028 6 7 -0.000000810 -0.000000572 -0.000000404 7 7 -0.000000363 -0.000000592 -0.000000296 8 7 -0.000000382 -0.000000663 -0.000000416 9 7 0.000000316 -0.000000014 -0.000000079 10 7 0.000001516 0.000000298 0.000000304 11 6 -0.000000701 -0.000000568 -0.000000216 12 6 -0.000001137 -0.000000543 -0.000000337 13 6 -0.000000333 -0.000000688 -0.000000200 14 6 -0.000000117 -0.000000049 -0.000000230 15 6 -0.000000194 -0.000000156 0.000000186 16 6 -0.000000465 0.000000539 0.000000025 17 6 -0.000000310 0.000000745 0.000000277 18 6 0.000000166 0.000000750 0.000000339 19 6 0.000000255 0.000000323 0.000000106 20 6 0.000000269 0.000000309 0.000000107 21 6 -0.000000050 -0.000000065 -0.000000306 22 6 -0.000000248 -0.000000086 0.000000211 23 6 -0.000000417 0.000000066 -0.000000208 24 6 0.000000117 -0.000000059 0.000000257 25 6 0.000000354 0.000000130 0.000000061 26 6 0.000000246 0.000000109 -0.000000022 27 6 0.000000463 0.000000186 0.000000122 28 6 0.000001016 0.000000113 0.000000104 29 6 0.000001171 0.000000239 0.000000264 30 6 0.000000854 0.000000038 0.000000138 31 6 0.000001213 0.000000318 0.000000432 32 1 -0.000000556 -0.000000573 -0.000000310 33 1 -0.000001158 -0.000000605 -0.000000373 34 1 -0.000000840 0.000000384 0.000000076 35 1 0.000000097 0.000000951 0.000000402 36 1 0.000000373 -0.000000085 0.000000051 37 1 -0.000000548 0.000000006 -0.000000066 38 1 -0.000000134 0.000000026 0.000000008 39 1 0.000000384 0.000000129 0.000000148 40 1 0.000001475 0.000000267 0.000000311 41 1 0.000000975 0.000000161 0.000000186 42 1 0.000000066 -0.000000667 -0.000000257 43 1 -0.000000343 -0.000000854 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000482 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 0.000000061 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 33 DE= 4.68D-11 DEPred=-4.14D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00067 0.00424 0.00604 0.00772 0.01191 Eigenvalues --- 0.01236 0.01536 0.01612 0.01703 0.01841 Eigenvalues --- 0.01873 0.01912 0.02079 0.02118 0.02120 Eigenvalues --- 0.02124 0.02170 0.02182 0.02188 0.02225 Eigenvalues --- 0.02230 0.02252 0.02258 0.02282 0.02300 Eigenvalues --- 0.02354 0.02397 0.02476 0.02494 0.02540 Eigenvalues --- 0.02570 0.02643 0.03498 0.04185 0.05518 Eigenvalues --- 0.05594 0.06325 0.06395 0.07035 0.07809 Eigenvalues --- 0.08083 0.08292 0.09385 0.12808 0.13330 Eigenvalues --- 0.15700 0.15821 0.15888 0.15959 0.15982 Eigenvalues --- 0.15998 0.16007 0.16012 0.16050 0.16114 Eigenvalues --- 0.16332 0.17203 0.20646 0.22035 0.22098 Eigenvalues --- 0.22830 0.22987 0.23472 0.23646 0.23770 Eigenvalues --- 0.23900 0.24589 0.24869 0.24910 0.25008 Eigenvalues --- 0.25330 0.25351 0.25858 0.26226 0.26420 Eigenvalues --- 0.27688 0.30736 0.32933 0.34466 0.34692 Eigenvalues --- 0.34958 0.35474 0.35538 0.35800 0.35871 Eigenvalues --- 0.35905 0.35936 0.35976 0.36069 0.36220 Eigenvalues --- 0.36432 0.36626 0.37701 0.38811 0.40120 Eigenvalues --- 0.40986 0.41529 0.42326 0.42592 0.43103 Eigenvalues --- 0.43871 0.44727 0.45486 0.46150 0.46473 Eigenvalues --- 0.47202 0.47290 0.47406 0.47914 0.49638 Eigenvalues --- 0.50591 0.51590 0.52287 0.52636 0.53528 Eigenvalues --- 0.53781 0.54557 0.55172 0.56868 0.59247 Eigenvalues --- 0.62108 0.68112 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.82830433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46981 0.53019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 -0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63019 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 -0.00000 0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 -0.00000 0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 -0.00000 0.00000 -0.00000 1.78813 A4 1.78358 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0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00060 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=-4.311441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328493 7.763830 2 9 0 -0.197843 7.355273 1.466919 3 9 0 3.059996 10.104023 4.835244 4 8 0 2.796889 5.893051 5.092812 5 1 0 1.849042 5.717092 5.063908 6 7 0 4.816656 6.251626 1.482623 7 7 0 4.790288 8.247114 2.541871 8 7 0 4.713040 7.232783 3.431498 9 7 0 1.925701 7.700852 8.772244 10 7 0 -0.170305 9.202912 15.904715 11 6 0 4.854876 7.605701 1.393744 12 6 0 4.716528 6.055229 2.779310 13 6 0 4.480678 7.502104 4.824283 14 6 0 2.996157 7.285824 5.186105 15 6 0 2.089129 8.057265 4.171788 16 6 0 1.295015 7.348545 3.271159 17 6 0 0.562165 8.047836 2.329102 18 6 0 0.533576 9.442873 2.311046 19 6 0 1.361829 10.105899 3.179717 20 6 0 2.146591 9.442792 4.069959 21 6 0 2.645204 7.810108 6.511781 22 6 0 2.261038 7.093775 7.631285 23 6 0 1.761899 5.489022 9.381823 24 6 0 1.653997 6.826240 9.752527 25 6 0 1.265334 7.314882 11.081498 26 6 0 1.073456 6.442496 12.155709 27 6 0 0.703982 6.924044 13.397277 28 6 0 0.521505 8.297123 13.582485 29 6 0 0.714136 9.178102 12.514726 30 6 0 1.083244 8.686668 11.277164 31 6 0 0.139699 8.798049 14.864285 32 1 0 4.938624 8.132757 0.458306 33 1 0 4.646375 5.110358 3.289477 34 1 0 1.287010 6.270094 3.235123 35 1 0 -0.182596 9.943250 1.668771 36 1 0 2.664592 8.883022 6.637772 37 1 0 1.578515 4.616987 9.986524 38 1 0 1.218647 5.378704 12.031878 39 1 0 0.557865 6.246536 14.225674 40 1 0 0.572710 10.238816 12.662232 41 1 0 1.234930 9.356929 10.444228 42 1 0 4.766990 8.530542 5.010634 43 1 0 5.078317 6.830213 5.437945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663215 5.432748 0.000000 4 O 2.788364 4.924796 4.227039 0.000000 5 H 2.754151 4.451035 4.556738 0.964474 0.000000 6 N 6.855582 5.134538 5.400637 4.152288 4.681673 7 N 6.507284 5.179996 3.420758 4.002818 4.627376 8 N 5.344464 5.290685 3.598205 2.868183 3.628300 9 N 2.595630 7.615552 4.749929 4.191102 4.206297 10 N 9.329753 14.555565 11.566332 11.690025 11.565111 11 C 7.256457 5.059451 4.615965 4.566353 5.106074 12 C 5.617722 5.250098 4.833601 3.010582 3.681875 13 C 4.293395 5.760383 2.964531 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013781 2.341784 3.626869 2.773537 2.486470 17 C 6.301679 1.341870 4.092409 4.156343 3.816751 18 C 7.038267 2.367615 3.632009 5.045993 4.815615 19 C 6.677618 3.596136 2.371612 4.844318 4.800956 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808651 2.871390 2.389893 2.666631 22 C 1.770532 6.641829 4.185424 2.858797 2.942179 23 C 1.691845 8.364759 6.607168 4.430582 4.324812 24 C 2.555267 8.506497 6.074568 4.887739 4.821970 25 C 3.985262 9.725361 7.072185 6.342840 6.253401 26 C 4.676119 10.802759 8.422727 7.290859 7.170870 27 C 6.050518 11.972163 9.432470 8.625969 8.497819 28 C 6.751801 12.173392 9.285637 9.112161 8.999170 29 C 6.299753 11.234254 8.082997 8.379393 8.293448 30 C 4.993476 9.982720 6.885839 6.999077 6.928879 31 C 8.174450 13.479056 10.526888 10.534770 10.414487 32 H 8.280931 5.291982 5.154873 5.575119 6.049176 33 H 5.090050 5.641614 5.462847 2.699115 3.367759 34 H 4.720605 2.551265 4.516955 2.423407 1.991518 35 H 8.016484 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104529 2.212757 3.368135 3.628399 37 H 2.422894 9.123449 7.670595 5.202037 5.051293 38 H 4.386413 10.841200 8.804019 7.134847 7.004606 39 H 6.737407 12.829116 10.455670 9.409960 9.267437 40 H 7.130963 11.586354 8.213800 9.007151 8.933618 41 H 4.939842 9.308681 5.945563 6.563217 6.524828 42 H 4.926658 6.211983 2.328183 3.293085 4.053733 43 H 3.972474 6.624394 3.892905 2.490442 3.436154 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974738 6.879085 6.042509 0.000000 10 N 15.542734 14.285889 13.539188 7.584298 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439294 12 C 1.315292 2.205942 1.346103 6.812639 14.354975 13 C 3.583751 2.420807 1.437490 4.706782 12.136736 14 C 4.254357 3.336908 2.455431 3.765437 11.339767 15 C 4.234541 3.160527 2.848281 4.617135 12.003297 16 C 4.099274 3.681878 3.423741 5.548316 12.852726 17 C 4.695060 4.238161 4.371424 6.594976 13.644339 18 C 5.405100 4.427496 4.858789 6.835183 13.613995 19 C 5.447143 3.951742 4.421403 6.113801 12.848673 20 C 4.899704 3.279304 3.446511 5.019425 12.061799 21 C 5.695305 4.533492 3.754650 2.374723 9.904251 22 C 6.711664 5.799089 4.865166 1.335208 8.877473 23 C 8.503555 7.972650 6.867044 2.300133 7.750775 24 C 8.872649 7.990542 7.034090 1.341539 6.842957 25 C 10.289839 9.285450 8.391419 2.432635 5.374862 26 C 11.312061 10.464099 9.485935 3.709126 4.818909 27 C 12.622409 11.674256 10.746377 4.846335 3.499266 28 C 13.001501 11.837236 11.033781 5.046357 2.586853 29 C 12.128570 10.813861 10.113384 4.201944 3.503552 30 C 10.761079 9.499512 8.766052 2.820672 4.822046 31 C 14.402329 13.182314 12.412660 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304537 33 H 2.143877 3.227827 2.128216 6.646312 14.110055 34 H 3.940811 4.081932 3.564128 5.754537 13.086013 35 H 6.217334 5.326233 5.866948 7.741614 14.255187 36 H 6.175045 4.658258 4.147242 2.549403 9.696144 37 H 9.245210 8.883477 7.722434 3.332452 7.688568 38 H 11.180090 10.537771 9.466515 4.064174 5.617172 39 H 13.435872 12.586777 11.608290 5.807401 3.477006 40 H 12.605253 11.143453 10.553910 4.837753 3.484087 41 H 10.138147 8.736103 8.110957 2.452608 5.640508 42 H 4.200331 2.485088 2.044691 4.786545 11.979564 43 H 4.005970 3.236945 2.078778 4.670605 11.947008 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204169 1.543209 0.000000 15 C 3.945985 3.584741 2.540366 1.564180 0.000000 16 C 4.032795 3.690709 3.547425 2.562194 1.394286 17 C 4.415626 4.629460 4.677446 3.829810 2.393157 18 C 4.784379 5.403008 5.065823 4.356963 2.793209 19 C 4.652104 5.274681 4.383100 3.827459 2.389576 20 C 4.227510 4.443640 3.127817 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417825 22 C 6.774731 5.536215 3.601776 2.560506 3.595273 23 C 8.823618 7.255591 5.675863 4.728207 5.817853 24 C 8.984567 7.655019 5.721408 4.781718 5.731441 25 C 10.335471 9.078755 7.037487 6.144286 6.998133 26 C 11.466127 10.066717 8.153633 7.278967 8.208658 27 C 12.719253 11.384050 9.385830 8.532778 9.397472 28 C 12.954597 11.803935 9.644335 8.811687 9.543385 29 C 11.970565 10.979518 8.725750 7.905506 8.529450 30 C 10.633705 9.609305 7.388194 6.536253 7.203771 31 C 14.321665 13.210490 11.014773 10.203596 10.893969 32 H 1.076961 3.122900 4.434997 5.180980 4.681374 33 H 3.140703 1.076092 2.846672 3.324616 4.000280 34 H 4.231335 3.466342 3.773963 2.785538 2.171339 35 H 5.560207 6.352276 6.136984 5.434889 3.870758 36 H 5.824837 5.205246 2.914420 2.183647 2.663477 37 H 9.669685 7.991220 6.587501 5.672426 6.775499 38 H 11.460871 9.914780 8.191403 7.325384 8.349458 39 H 13.600370 12.179915 10.264066 9.420149 10.329770 40 H 12.338925 11.504163 9.175797 8.395579 8.896423 41 H 9.903639 9.042882 6.749743 5.919397 6.462375 42 H 3.734294 3.332945 1.083690 2.171626 2.845802 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759679 2.366142 1.371202 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540859 4.678715 4.977055 4.245040 2.979391 22 C 4.473121 5.648854 6.066905 5.449581 4.267789 23 C 6.404375 7.597879 8.193754 7.742205 6.632962 24 C 6.512281 7.602081 7.967293 7.351419 6.275395 25 C 7.810467 8.811135 9.054537 8.380765 7.380128 26 C 8.933378 9.969992 10.305878 9.699078 8.690958 27 C 10.152230 11.125984 11.370051 10.721730 9.768525 28 C 10.383716 11.256217 11.329529 10.592233 9.718107 29 C 9.440775 10.249270 10.208712 9.403336 8.569486 30 C 8.119823 8.985958 9.014724 8.225599 7.324359 31 C 11.740374 12.564717 12.575960 11.820881 10.998218 32 H 4.669371 4.760303 4.955149 4.908445 4.749282 33 H 4.030066 5.121706 6.053357 5.979609 5.062417 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945180 4.866454 4.855432 3.892398 2.678681 37 H 7.255198 8.452207 9.126557 8.746870 7.656164 38 H 8.979771 10.084597 10.558473 10.036315 8.987215 39 H 11.034455 12.032170 12.335944 11.728351 10.764695 40 H 9.852291 10.562863 10.381816 9.516222 8.771426 41 H 7.449170 8.247521 8.163818 7.304121 6.439705 42 H 4.059249 5.010406 5.103128 4.174821 2.929772 43 H 4.390558 5.616328 6.103946 5.444447 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543469 1.468330 0.000000 26 C 6.016200 4.722809 3.012891 2.501913 1.397070 27 C 7.208571 5.974939 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202842 4.256126 2.788013 29 C 6.452579 5.530400 4.951990 3.747577 2.414446 30 C 5.090869 4.149330 3.778601 2.472138 1.397583 31 C 8.775985 7.727931 6.605951 5.684294 4.216198 32 H 6.481392 7.726615 9.834128 9.943757 11.270057 33 H 4.655812 5.336204 6.751316 7.325954 8.775361 34 H 3.866888 4.577491 6.214299 6.551376 7.915658 35 H 6.000124 7.045738 9.116599 8.856407 9.879486 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222892 2.928428 38 H 6.198246 4.836658 2.707413 2.735019 2.157356 39 H 8.142842 6.863277 5.048408 4.641832 3.395250 40 H 6.929783 6.168643 5.893708 4.613159 3.395267 41 H 4.454847 3.753320 4.045628 2.656775 2.139391 42 H 2.697118 3.900244 6.114630 5.922914 7.113002 43 H 2.834318 3.580121 5.324621 5.508321 6.828135 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782363 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434860 13.667851 13.848539 12.817812 11.498628 33 H 9.651446 10.999979 11.537592 10.821935 9.449288 34 H 8.924807 10.199850 10.571789 9.741444 8.399748 35 H 11.126940 12.143289 12.047492 10.909827 9.772541 36 H 6.239832 7.305648 7.291443 6.199189 4.905423 37 H 2.879745 4.209579 5.252771 5.286088 4.298063 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309886 9.456460 9.568451 8.553149 7.270746 43 H 7.830554 9.082653 9.447216 8.639415 7.314609 31 32 33 34 35 31 C 0.000000 32 H 15.198833 0.000000 33 H 12.957060 4.151606 0.000000 34 H 11.955931 4.951213 3.554331 0.000000 35 H 13.249036 5.565070 7.021573 4.255030 0.000000 36 H 8.605686 6.627210 5.419552 4.505901 5.824219 37 H 6.583619 10.697565 7.382792 6.956949 10.032726 38 H 4.569309 12.464774 9.394195 8.842066 11.410194 39 H 2.663251 14.570151 11.730610 11.014736 13.110674 40 H 2.666898 13.131356 11.434351 10.253358 11.023340 41 H 4.587896 10.720755 8.992318 7.842350 8.908523 42 H 10.889345 4.572896 3.830743 4.513571 6.136952 43 H 10.822117 5.149071 2.785748 4.420425 7.181565 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592979 2.212056 0.000000 39 H 8.304554 4.654842 2.450001 0.000000 40 H 6.519836 6.306823 4.943204 4.287525 0.000000 41 H 4.093608 4.774369 4.283360 4.942904 2.477055 42 H 2.681771 7.088142 8.474826 10.385103 8.891408 43 H 3.388168 6.151142 7.777138 9.899462 9.171117 41 42 43 41 H 0.000000 42 H 6.533169 0.000000 43 H 6.798440 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371192 0.0584497 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145617239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793029354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000048 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2974 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2845. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2052 1760. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000072 -0.000000159 2 9 -0.000000660 0.000000976 0.000000251 3 9 0.000000422 -0.000000242 -0.000000052 4 8 -0.000000704 -0.000000152 -0.000000176 5 1 -0.000000789 0.000000187 -0.000000035 6 7 -0.000001017 -0.000000568 -0.000000352 7 7 -0.000000320 -0.000000590 -0.000000281 8 7 -0.000000477 -0.000000654 -0.000000287 9 7 0.000000242 -0.000000002 0.000000022 10 7 0.000001497 0.000000311 0.000000342 11 6 -0.000000600 -0.000000581 -0.000000298 12 6 -0.000000939 -0.000000586 -0.000000366 13 6 -0.000000245 -0.000000634 -0.000000251 14 6 -0.000000293 -0.000000165 -0.000000132 15 6 -0.000000205 0.000000195 0.000000019 16 6 -0.000000485 0.000000476 0.000000078 17 6 -0.000000382 0.000000650 0.000000212 18 6 0.000000088 0.000000729 0.000000264 19 6 0.000000423 0.000000290 0.000000294 20 6 0.000000290 0.000000246 0.000000097 21 6 0.000000007 -0.000000101 -0.000000054 22 6 -0.000000046 -0.000000038 -0.000000041 23 6 -0.000000369 0.000000027 -0.000000042 24 6 0.000000068 0.000000031 0.000000085 25 6 0.000000389 0.000000107 0.000000074 26 6 0.000000222 0.000000113 0.000000075 27 6 0.000000511 0.000000198 0.000000145 28 6 0.000000979 0.000000189 0.000000190 29 6 0.000001121 0.000000172 0.000000258 30 6 0.000000829 0.000000126 0.000000196 31 6 0.000001276 0.000000247 0.000000251 32 1 -0.000000562 -0.000000561 -0.000000289 33 1 -0.000001159 -0.000000588 -0.000000388 34 1 -0.000000815 0.000000424 0.000000044 35 1 0.000000114 0.000000962 0.000000353 36 1 0.000000369 -0.000000138 0.000000012 37 1 -0.000000564 -0.000000004 -0.000000043 38 1 -0.000000099 0.000000032 0.000000003 39 1 0.000000410 0.000000160 0.000000118 40 1 0.000001460 0.000000218 0.000000297 41 1 0.000000941 0.000000130 0.000000180 42 1 0.000000072 -0.000000697 -0.000000256 43 1 -0.000000394 -0.000000822 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000023 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= -3.23D-11 DEPred=-4.31D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00385 0.00604 0.00754 0.01185 Eigenvalues --- 0.01234 0.01525 0.01606 0.01699 0.01841 Eigenvalues --- 0.01866 0.01884 0.02078 0.02098 0.02119 Eigenvalues --- 0.02121 0.02125 0.02182 0.02188 0.02225 Eigenvalues --- 0.02228 0.02252 0.02258 0.02264 0.02299 Eigenvalues --- 0.02354 0.02397 0.02451 0.02483 0.02540 Eigenvalues --- 0.02569 0.02606 0.03492 0.04156 0.05517 Eigenvalues --- 0.05602 0.06279 0.06345 0.06987 0.07778 Eigenvalues --- 0.08080 0.08288 0.09383 0.12796 0.13335 Eigenvalues --- 0.15649 0.15774 0.15873 0.15958 0.15977 Eigenvalues --- 0.15998 0.16006 0.16012 0.16045 0.16116 Eigenvalues --- 0.16243 0.17057 0.20479 0.22013 0.22078 Eigenvalues --- 0.22820 0.22984 0.23435 0.23641 0.23800 Eigenvalues --- 0.23890 0.24572 0.24868 0.24911 0.25011 Eigenvalues --- 0.25303 0.25333 0.25854 0.26215 0.26469 Eigenvalues --- 0.27680 0.30670 0.32917 0.34463 0.34672 Eigenvalues --- 0.34957 0.35475 0.35525 0.35801 0.35871 Eigenvalues --- 0.35905 0.35938 0.35976 0.36071 0.36209 Eigenvalues --- 0.36430 0.36631 0.37623 0.38819 0.40110 Eigenvalues --- 0.40912 0.41523 0.42319 0.42584 0.43106 Eigenvalues --- 0.43834 0.44680 0.45475 0.46151 0.46454 Eigenvalues --- 0.47197 0.47282 0.47422 0.47919 0.49584 Eigenvalues --- 0.50577 0.51617 0.52278 0.52638 0.53459 Eigenvalues --- 0.53622 0.54533 0.55106 0.56867 0.59259 Eigenvalues --- 0.62049 0.68013 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.27043386D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10785055D-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 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63019 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 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2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12289 -0.00000 0.00000 0.00000 0.00000 2.12289 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08711 -0.00000 0.00000 -0.00000 -0.00000 3.08711 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 0.00000 0.00000 0.00000 0.00000 3.12899 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26449 0.00000 0.00000 -0.00000 -0.00000 1.26449 D8 0.00419 -0.00000 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93176 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07269 -0.00000 0.00000 -0.00000 -0.00000 -0.07269 D40 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 -0.00000 0.00000 -0.00000 -0.00000 -1.09468 D43 -2.20375 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 0.00000 -0.00000 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-3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11110 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 -0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12253 -0.00000 0.00000 -0.00000 -0.00000 -3.12253 D78 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05513 -0.00000 0.00000 -0.00002 -0.00002 -3.05515 D80 0.08603 -0.00000 0.00000 -0.00002 -0.00002 0.08601 D81 0.09926 -0.00000 0.00000 -0.00002 -0.00002 0.09924 D82 -3.04276 -0.00000 0.00000 -0.00002 -0.00002 -3.04279 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.01112 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13004 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00341 D90 3.13923 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.296962D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328495 7.763830 2 9 0 -0.197830 7.355262 1.466903 3 9 0 3.059978 10.104028 4.835245 4 8 0 2.796888 5.893054 5.092812 5 1 0 1.849042 5.717092 5.063909 6 7 0 4.816663 6.251627 1.482630 7 7 0 4.790285 8.247117 2.541873 8 7 0 4.713038 7.232788 3.431502 9 7 0 1.925694 7.700853 8.772244 10 7 0 -0.170292 9.202911 15.904721 11 6 0 4.854879 7.605702 1.393747 12 6 0 4.716533 6.055233 2.779317 13 6 0 4.480673 7.502112 4.824286 14 6 0 2.996152 7.285827 5.186105 15 6 0 2.089124 8.057264 4.171784 16 6 0 1.295017 7.348541 3.271152 17 6 0 0.562170 8.047829 2.329090 18 6 0 0.533575 9.442866 2.311034 19 6 0 1.361820 10.105895 3.179709 20 6 0 2.146580 9.442792 4.069956 21 6 0 2.645194 7.810111 6.511781 22 6 0 2.261032 7.093777 7.631285 23 6 0 1.761901 5.489022 9.381823 24 6 0 1.653995 6.826240 9.752528 25 6 0 1.265334 7.314881 11.081499 26 6 0 1.073438 6.442493 12.155705 27 6 0 0.703967 6.924040 13.397275 28 6 0 0.521512 8.297122 13.582489 29 6 0 0.714161 9.178103 12.514735 30 6 0 1.083265 8.686669 11.277172 31 6 0 0.139709 8.798048 14.864290 32 1 0 4.938627 8.132755 0.458308 33 1 0 4.646383 5.110362 3.289486 34 1 0 1.287018 6.270089 3.235117 35 1 0 -0.182596 9.943239 1.668755 36 1 0 2.664578 8.883025 6.637771 37 1 0 1.578523 4.616986 9.986525 38 1 0 1.218611 5.378699 12.031869 39 1 0 0.557836 6.246531 14.225667 40 1 0 0.572751 10.238819 12.662246 41 1 0 1.234964 9.356932 10.444239 42 1 0 4.766980 8.530551 5.010635 43 1 0 5.078313 6.830224 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451038 4.556737 0.964474 0.000000 6 N 6.855579 5.134530 5.400645 4.152286 4.681673 7 N 6.507282 5.179986 3.420765 4.002816 4.627376 8 N 5.344461 5.290678 3.598211 2.868182 3.628300 9 N 2.595630 7.615563 4.749927 4.191102 4.206296 10 N 9.329754 14.555589 11.566329 11.690025 11.565113 11 C 7.256455 5.059440 4.615973 4.566352 5.106074 12 C 5.617718 5.250092 4.833607 3.010581 3.681876 13 C 4.293393 5.760379 2.964533 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486473 17 C 6.301684 1.341870 4.092409 4.156342 3.816753 18 C 7.038271 2.367615 3.632009 5.045992 4.815616 19 C 6.677620 3.596136 2.371612 4.844318 4.800956 20 C 5.529831 4.077980 1.362789 3.750971 3.867469 21 C 2.810486 5.808654 2.871389 2.389893 2.666630 22 C 1.770532 6.641836 4.185423 2.858798 2.942179 23 C 1.691845 8.364769 6.607167 4.430582 4.324811 24 C 2.555267 8.506510 6.074566 4.887739 4.821971 25 C 3.985262 9.725376 7.072183 6.342841 6.253402 26 C 4.676119 10.802767 8.422726 7.290859 7.170868 27 C 6.050519 11.972174 9.432468 8.625970 8.497817 28 C 6.751802 12.173413 9.285634 9.112162 8.999171 29 C 6.299754 11.234282 8.082993 8.379394 8.293453 30 C 4.993476 9.982746 6.885835 6.999078 6.928884 31 C 8.174451 13.479079 10.526885 10.534770 10.414489 32 H 8.280929 5.291969 5.154882 5.575117 6.049175 33 H 5.090046 5.641611 5.462852 2.699115 3.367761 34 H 4.720609 2.551265 4.516955 2.423406 1.991521 35 H 8.016489 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104532 2.212756 3.368135 3.628398 37 H 2.422893 9.123461 7.670594 5.202037 5.051293 38 H 4.386413 10.841200 8.804020 7.134847 7.004600 39 H 6.737408 12.829123 10.455670 9.409960 9.267434 40 H 7.130964 11.586389 8.213794 9.007152 8.933625 41 H 4.939843 9.308714 5.945557 6.563218 6.524836 42 H 4.926658 6.211978 2.328185 3.293085 4.053733 43 H 3.972472 6.624392 3.892906 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042507 0.000000 10 N 15.542732 14.285887 13.539183 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439293 12 C 1.315292 2.205942 1.346103 6.812637 14.354970 13 C 3.583751 2.420807 1.437490 4.706780 12.136730 14 C 4.254358 3.336908 2.455431 3.765438 11.339767 15 C 4.234543 3.160526 2.848281 4.617138 12.003302 16 C 4.099271 3.681872 3.423737 5.548323 12.852739 17 C 4.695056 4.238154 4.371420 6.594984 13.644356 18 C 5.405100 4.427491 4.858786 6.835191 13.614012 19 C 5.447147 3.951742 4.421403 6.113806 12.848684 20 C 4.899708 3.279307 3.446513 5.019428 12.061803 21 C 5.695306 4.533493 3.754650 2.374723 9.904251 22 C 6.711663 5.799089 4.865165 1.335208 8.877473 23 C 8.503552 7.972648 6.867041 2.300133 7.750776 24 C 8.872647 7.990542 7.034088 1.341539 6.842957 25 C 10.289837 9.285449 8.391416 2.432635 5.374862 26 C 11.312060 10.464100 9.485936 3.709127 4.818909 27 C 12.622407 11.674257 10.746376 4.846335 3.499266 28 C 13.001498 11.837235 11.033777 5.046357 2.586853 29 C 12.128567 10.813857 10.113377 4.201943 3.503552 30 C 10.761075 9.499508 8.766046 2.820671 4.822046 31 C 14.402326 13.182312 12.412656 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304538 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940805 4.081924 3.564122 5.754543 13.086026 35 H 6.217333 5.326228 5.866946 7.741623 14.255208 36 H 6.175047 4.658260 4.147244 2.549403 9.696143 37 H 9.245206 8.883474 7.722430 3.332453 7.688570 38 H 11.180091 10.537776 9.466519 4.064176 5.617172 39 H 13.435872 12.586780 11.608291 5.807402 3.477006 40 H 12.605249 11.143447 10.553901 4.837751 3.484087 41 H 10.138142 8.736097 8.110948 2.452606 5.640508 42 H 4.200331 2.485088 2.044691 4.786544 11.979559 43 H 4.005970 3.236945 2.078778 4.670600 11.946998 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945985 3.584742 2.540366 1.564180 0.000000 16 C 4.032789 3.690707 3.547423 2.562193 1.394286 17 C 4.415619 4.629458 4.677443 3.829810 2.393157 18 C 4.784376 5.403007 5.065821 4.356963 2.793209 19 C 4.652106 5.274683 4.383099 3.827459 2.389575 20 C 4.227514 4.443644 3.127818 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536213 3.601775 2.560506 3.595275 23 C 8.823616 7.255587 5.675861 4.728207 5.817856 24 C 8.984566 7.655016 5.721405 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998137 26 C 11.466128 10.066716 8.153634 7.278968 8.208660 27 C 12.719253 11.384048 9.385830 8.532779 9.397474 28 C 12.954596 11.803931 9.644330 8.811687 9.543390 29 C 11.970562 10.979512 8.725742 7.905506 8.529457 30 C 10.633703 9.609299 7.388186 6.536252 7.203779 31 C 14.321664 13.210486 11.014767 10.203595 10.893974 32 H 1.076961 3.122900 4.434997 5.180980 4.681375 33 H 3.140703 1.076092 2.846672 3.324616 4.000282 34 H 4.231327 3.466337 3.773959 2.785537 2.171339 35 H 5.560203 6.352276 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914421 2.183648 2.663479 37 H 9.669682 7.991214 6.587498 5.672426 6.775502 38 H 11.460874 9.914781 8.191409 7.325386 8.349457 39 H 13.600371 12.179914 10.264069 9.420150 10.329771 40 H 12.338921 11.504156 9.175785 8.395577 8.896432 41 H 9.903635 9.042875 6.749730 5.919395 6.462385 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792818 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540861 4.678717 4.977057 4.245041 2.979391 22 C 4.473125 5.648860 6.066910 5.449584 4.267790 23 C 6.404381 7.597887 8.193761 7.742209 6.632964 24 C 6.512289 7.602091 7.967302 7.351425 6.275397 25 C 7.810476 8.811147 9.054548 8.380773 7.380131 26 C 8.933382 9.969998 10.305884 9.699081 8.690959 27 C 10.152236 11.125992 11.370059 10.721735 9.768527 28 C 10.383727 11.256233 11.329544 10.592242 9.718111 29 C 9.440791 10.249292 10.208733 9.403349 8.569491 30 C 8.119838 8.985979 9.014744 8.225612 7.324365 31 C 11.740386 12.564734 12.575976 11.820891 10.998222 32 H 4.669365 4.760295 4.955145 4.908447 4.749286 33 H 4.030066 5.121705 6.053358 5.979611 5.062420 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945182 4.866457 4.855435 3.892400 2.678682 37 H 7.255205 8.452216 9.126565 8.746874 7.656166 38 H 8.979771 10.084596 10.558473 10.036315 8.987216 39 H 11.034459 12.032175 12.335949 11.728353 10.764696 40 H 9.852310 10.562890 10.381843 9.516239 8.771433 41 H 7.449190 8.247548 8.163845 7.304138 6.439713 42 H 4.059245 5.010402 5.103124 4.174819 2.929771 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016202 4.722810 3.012891 2.501913 1.397070 27 C 7.208572 5.974939 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202843 4.256126 2.788013 29 C 6.452578 5.530399 4.951991 3.747577 2.414446 30 C 5.090867 4.149329 3.778602 2.472138 1.397583 31 C 8.775984 7.727931 6.605952 5.684294 4.216198 32 H 6.481393 7.726615 9.834126 9.943757 11.270057 33 H 4.655812 5.336202 6.751311 7.325950 8.775356 34 H 3.866889 4.577495 6.214305 6.551384 7.915667 35 H 6.000127 7.045744 9.116607 8.856418 9.879500 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198248 4.836660 2.707412 2.735019 2.157357 39 H 8.142843 6.863278 5.048407 4.641832 3.395250 40 H 6.929781 6.168642 5.893710 4.613159 3.395267 41 H 4.454844 3.753318 4.045629 2.656775 2.139391 42 H 2.697118 3.900244 6.114629 5.922913 7.113000 43 H 2.834317 3.580118 5.324616 5.508316 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434861 13.667852 13.848539 12.817812 11.498628 33 H 9.651443 10.999976 11.537587 10.821927 9.449281 34 H 8.924810 10.199856 10.571801 9.741459 8.399763 35 H 11.126947 12.143299 12.047511 10.909853 9.772565 36 H 6.239834 7.305649 7.291442 6.199186 4.905420 37 H 2.879745 4.209580 5.252773 5.286091 4.298065 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309890 9.456462 9.568447 8.553139 7.270737 43 H 7.830554 9.082650 9.447207 8.639400 7.314595 31 32 33 34 35 31 C 0.000000 32 H 15.198834 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955943 4.951205 3.554329 0.000000 35 H 13.249056 5.565065 7.021574 4.255030 0.000000 36 H 8.605685 6.627213 5.419552 4.505903 5.824223 37 H 6.583620 10.697562 7.382785 6.956956 10.032736 38 H 4.569309 12.464777 9.394195 8.842065 11.410194 39 H 2.663251 14.570153 11.730608 11.014739 13.110680 40 H 2.666898 13.131354 11.434342 10.253378 11.023373 41 H 4.587896 10.720753 8.992310 7.842369 8.908555 42 H 10.889340 4.572896 3.830743 4.513567 6.136949 43 H 10.822108 5.149072 2.785748 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592983 2.212053 0.000000 39 H 8.304555 4.654841 2.450001 0.000000 40 H 6.519832 6.306826 4.943204 4.287525 0.000000 41 H 4.093603 4.774371 4.283360 4.942904 2.477055 42 H 2.681772 7.088140 8.474835 10.385108 8.891394 43 H 3.388167 6.151136 7.777145 9.899463 9.171098 41 42 43 41 H 0.000000 42 H 6.533154 0.000000 43 H 6.798419 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144485806 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791897903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000013 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2125 421. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000596 -0.000000058 -0.000000128 2 9 -0.000000696 0.000000971 0.000000268 3 9 0.000000611 -0.000000119 0.000000085 4 8 -0.000000801 -0.000000052 -0.000000097 5 1 -0.000000727 0.000000173 -0.000000072 6 7 -0.000001029 -0.000000547 -0.000000336 7 7 -0.000000295 -0.000000628 -0.000000245 8 7 -0.000000465 -0.000000582 -0.000000263 9 7 0.000000223 0.000000049 0.000000080 10 7 0.000001495 0.000000311 0.000000336 11 6 -0.000000625 -0.000000600 -0.000000342 12 6 -0.000000923 -0.000000604 -0.000000358 13 6 -0.000000259 -0.000000571 -0.000000308 14 6 -0.000000334 -0.000000242 -0.000000114 15 6 -0.000000164 0.000000215 -0.000000032 16 6 -0.000000463 0.000000364 0.000000143 17 6 -0.000000366 0.000000747 0.000000185 18 6 0.000000030 0.000000731 0.000000263 19 6 0.000000300 0.000000388 0.000000157 20 6 0.000000186 0.000000027 0.000000042 21 6 0.000000064 -0.000000137 0.000000023 22 6 -0.000000023 -0.000000135 -0.000000092 23 6 -0.000000357 -0.000000054 0.000000004 24 6 0.000000105 0.000000046 -0.000000089 25 6 0.000000382 0.000000074 0.000000110 26 6 0.000000222 0.000000071 0.000000110 27 6 0.000000521 0.000000118 0.000000135 28 6 0.000000936 0.000000244 0.000000282 29 6 0.000001121 0.000000189 0.000000232 30 6 0.000000838 0.000000180 0.000000167 31 6 0.000001288 0.000000242 0.000000244 32 1 -0.000000557 -0.000000554 -0.000000272 33 1 -0.000001156 -0.000000601 -0.000000401 34 1 -0.000000805 0.000000469 0.000000024 35 1 0.000000175 0.000000933 0.000000381 36 1 0.000000357 -0.000000148 -0.000000017 37 1 -0.000000577 0.000000061 -0.000000077 38 1 -0.000000109 0.000000071 -0.000000001 39 1 0.000000404 0.000000170 0.000000107 40 1 0.000001463 0.000000223 0.000000298 41 1 0.000000942 0.000000116 0.000000183 42 1 0.000000078 -0.000000733 -0.000000241 43 1 -0.000000415 -0.000000821 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000476 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 0.000000022 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= -1.50D-11 DEPred=-2.30D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00098 0.00404 0.00604 0.00759 0.01182 Eigenvalues --- 0.01233 0.01525 0.01610 0.01698 0.01841 Eigenvalues --- 0.01871 0.01888 0.02078 0.02115 0.02119 Eigenvalues --- 0.02122 0.02126 0.02182 0.02188 0.02225 Eigenvalues --- 0.02228 0.02252 0.02258 0.02265 0.02299 Eigenvalues --- 0.02352 0.02396 0.02453 0.02483 0.02540 Eigenvalues --- 0.02569 0.02607 0.03499 0.04167 0.05512 Eigenvalues --- 0.05604 0.06300 0.06357 0.06986 0.07786 Eigenvalues --- 0.08080 0.08291 0.09376 0.12801 0.13332 Eigenvalues --- 0.15649 0.15774 0.15876 0.15959 0.15980 Eigenvalues --- 0.15999 0.16006 0.16012 0.16045 0.16115 Eigenvalues --- 0.16282 0.17073 0.20571 0.22014 0.22069 Eigenvalues --- 0.22825 0.22986 0.23434 0.23641 0.23802 Eigenvalues --- 0.23894 0.24571 0.24864 0.24912 0.25010 Eigenvalues --- 0.25320 0.25339 0.25857 0.26230 0.26488 Eigenvalues --- 0.27672 0.30643 0.32917 0.34447 0.34700 Eigenvalues --- 0.34956 0.35476 0.35521 0.35801 0.35871 Eigenvalues --- 0.35905 0.35940 0.35975 0.36074 0.36211 Eigenvalues --- 0.36430 0.36627 0.37614 0.38802 0.40139 Eigenvalues --- 0.40876 0.41519 0.42317 0.42598 0.43120 Eigenvalues --- 0.43837 0.44674 0.45475 0.46152 0.46453 Eigenvalues --- 0.47208 0.47294 0.47405 0.47923 0.49581 Eigenvalues --- 0.50583 0.51617 0.52286 0.52642 0.53477 Eigenvalues --- 0.53615 0.54531 0.55080 0.56864 0.59313 Eigenvalues --- 0.62065 0.68100 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.66380560D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76538016D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 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-0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91417 -0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12289 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08711 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12899 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26449 0.00000 0.00000 0.00000 0.00000 1.26449 D8 0.00419 0.00000 0.00000 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-3.10333 -0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D77 -3.12253 0.00000 0.00000 -0.00000 -0.00000 -3.12253 D78 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05515 -0.00000 0.00000 -0.00004 -0.00004 -3.05518 D80 0.08601 -0.00000 0.00000 -0.00003 -0.00003 0.08598 D81 0.09924 -0.00000 0.00000 -0.00004 -0.00004 0.09920 D82 -3.04279 -0.00000 0.00000 -0.00004 -0.00004 -3.04282 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-3.210338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229531 5.328494 7.763832 2 9 0 -0.197836 7.355244 1.466913 3 9 0 3.059969 10.104028 4.835243 4 8 0 2.796901 5.893053 5.092814 5 1 0 1.849055 5.717087 5.063912 6 7 0 4.816666 6.251635 1.482626 7 7 0 4.790279 8.247126 2.541869 8 7 0 4.713040 7.232796 3.431498 9 7 0 1.925698 7.700852 8.772244 10 7 0 -0.170298 9.202915 15.904716 11 6 0 4.854874 7.605710 1.393743 12 6 0 4.716540 6.055241 2.779314 13 6 0 4.480677 7.502120 4.824283 14 6 0 2.996158 7.285828 5.186105 15 6 0 2.089123 8.057260 4.171787 16 6 0 1.295017 7.348532 3.271158 17 6 0 0.562163 8.047816 2.329098 18 6 0 0.533560 9.442852 2.311042 19 6 0 1.361805 10.105886 3.179713 20 6 0 2.146572 9.442788 4.069958 21 6 0 2.645200 7.810111 6.511781 22 6 0 2.261040 7.093777 7.631286 23 6 0 1.761910 5.489021 9.381824 24 6 0 1.653999 6.826239 9.752528 25 6 0 1.265335 7.314881 11.081498 26 6 0 1.073398 6.442490 12.155695 27 6 0 0.703925 6.924039 13.397263 28 6 0 0.521509 8.297124 13.582486 29 6 0 0.714198 9.178108 12.514742 30 6 0 1.083303 8.686672 11.277179 31 6 0 0.139704 8.798051 14.864287 32 1 0 4.938616 8.132764 0.458304 33 1 0 4.646396 5.110370 3.289483 34 1 0 1.287023 6.270080 3.235123 35 1 0 -0.182616 9.943221 1.668766 36 1 0 2.664580 8.883025 6.637771 37 1 0 1.578536 4.616985 9.986526 38 1 0 1.218537 5.378693 12.031852 39 1 0 0.557761 6.246527 14.225648 40 1 0 0.572819 10.238827 12.662259 41 1 0 1.235034 9.356938 10.444254 42 1 0 4.766979 8.530561 5.010631 43 1 0 5.078321 6.830235 5.437946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924795 4.227039 0.000000 5 H 2.754148 4.451036 4.556738 0.964474 0.000000 6 N 6.855581 5.134533 5.400643 4.152287 4.681673 7 N 6.507284 5.179987 3.420763 4.002816 4.627375 8 N 5.344464 5.290679 3.598210 2.868182 3.628300 9 N 2.595630 7.615556 4.749927 4.191102 4.206295 10 N 9.329755 14.555576 11.566325 11.690025 11.565112 11 C 7.256457 5.059442 4.615971 4.566352 5.106073 12 C 5.617722 5.250095 4.833606 3.010582 3.681876 13 C 4.293396 5.760380 2.964533 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456222 2.515935 16 C 5.013780 2.341784 3.626869 2.773536 2.486471 17 C 6.301679 1.341870 4.092408 4.156342 3.816752 18 C 7.038265 2.367615 3.632009 5.045992 4.815615 19 C 6.677616 3.596136 2.371612 4.844318 4.800956 20 C 5.529828 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808652 2.871389 2.389893 2.666630 22 C 1.770532 6.641832 4.185423 2.858798 2.942178 23 C 1.691845 8.364760 6.607167 4.430582 4.324809 24 C 2.555267 8.506501 6.074566 4.887740 4.821969 25 C 3.985263 9.725366 7.072183 6.342841 6.253400 26 C 4.676120 10.802741 8.422728 7.290859 7.170860 27 C 6.050520 11.972149 9.432469 8.625970 8.497811 28 C 6.751803 12.173401 9.285632 9.112162 8.999170 29 C 6.299755 11.234285 8.082987 8.379394 8.293457 30 C 4.993477 9.982752 6.885830 6.999078 6.928889 31 C 8.174452 13.479067 10.526882 10.534770 10.414488 32 H 8.280931 5.291972 5.154880 5.575117 6.049175 33 H 5.090050 5.641613 5.462851 2.699116 3.367762 34 H 4.720605 2.551265 4.516955 2.423406 1.991520 35 H 8.016482 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104531 2.212756 3.368135 3.628399 37 H 2.422893 9.123451 7.670594 5.202036 5.051290 38 H 4.386414 10.841162 8.804025 7.134848 7.004588 39 H 6.737408 12.829088 10.455672 9.409960 9.267424 40 H 7.130964 11.586402 8.213786 9.007152 8.933632 41 H 4.939843 9.308735 5.945548 6.563219 6.524846 42 H 4.926661 6.211979 2.328185 3.293085 4.053733 43 H 3.972477 6.624392 3.892906 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974738 6.879085 6.042509 0.000000 10 N 15.542733 14.285887 13.539185 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439293 12 C 1.315292 2.205942 1.346103 6.812639 14.354972 13 C 3.583751 2.420807 1.437490 4.706783 12.136732 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160527 2.848281 4.617135 12.003297 16 C 4.099273 3.681873 3.423738 5.548318 12.852731 17 C 4.695058 4.238155 4.371421 6.594978 13.644346 18 C 5.405102 4.427493 4.858788 6.835184 13.613999 19 C 5.447148 3.951743 4.421404 6.113801 12.848673 20 C 4.899708 3.279307 3.446513 5.019424 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904250 22 C 6.711665 5.799089 4.865167 1.335208 8.877473 23 C 8.503555 7.972651 6.867045 2.300133 7.750778 24 C 8.872649 7.990544 7.034091 1.341539 6.842958 25 C 10.289839 9.285450 8.391419 2.432634 5.374862 26 C 11.312067 10.464109 9.485947 3.709128 4.818909 27 C 12.622414 11.674264 10.746386 4.846336 3.499266 28 C 13.001500 11.837235 11.033779 5.046357 2.586853 29 C 12.128564 10.813851 10.113372 4.201941 3.503552 30 C 10.761072 9.499501 8.766040 2.820669 4.822046 31 C 14.402327 13.182312 12.412658 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304536 33 H 2.143877 3.227827 2.128216 6.646311 14.110052 34 H 3.940808 4.081926 3.564124 5.754539 13.086019 35 H 6.217336 5.326230 5.866947 7.741615 14.255192 36 H 6.175047 4.658259 4.147243 2.549403 9.696141 37 H 9.245208 8.883476 7.722433 3.332453 7.688573 38 H 11.180104 10.537791 9.466538 4.064179 5.617172 39 H 13.435881 12.586791 11.608305 5.807404 3.477006 40 H 12.605242 11.143435 10.553890 4.837749 3.484087 41 H 10.138134 8.736083 8.110934 2.452602 5.640508 42 H 4.200331 2.485088 2.044691 4.786546 11.979561 43 H 4.005970 3.236945 2.078778 4.670605 11.947004 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945985 3.584743 2.540366 1.564180 0.000000 16 C 4.032791 3.690709 3.547423 2.562193 1.394286 17 C 4.415621 4.629460 4.677444 3.829810 2.393157 18 C 4.784378 5.403009 5.065822 4.356963 2.793209 19 C 4.652107 5.274684 4.383100 3.827459 2.389576 20 C 4.227514 4.443644 3.127818 2.572947 1.390453 21 C 5.578418 4.615337 2.512267 1.468149 2.417824 22 C 6.774732 5.536215 3.601777 2.560506 3.595273 23 C 8.823618 7.255591 5.675865 4.728207 5.817852 24 C 8.984568 7.655019 5.721409 4.781719 5.731441 25 C 10.335471 9.078754 7.037487 6.144286 6.998133 26 C 11.466135 10.066726 8.153647 7.278970 8.208651 27 C 12.719259 11.384056 9.385841 8.532780 9.397466 28 C 12.954596 11.803934 9.644333 8.811686 9.543385 29 C 11.970557 10.979508 8.725735 7.905503 8.529456 30 C 10.633698 9.609295 7.388178 6.536250 7.203779 31 C 14.321663 13.210489 11.014770 10.203595 10.893969 32 H 1.076961 3.122900 4.434997 5.180980 4.681375 33 H 3.140703 1.076092 2.846672 3.324617 4.000283 34 H 4.231329 3.466339 3.773960 2.785537 2.171339 35 H 5.560206 6.352278 6.136983 5.434889 3.870758 36 H 5.824838 5.205247 2.914420 2.183647 2.663478 37 H 9.669684 7.991218 6.587502 5.672426 6.775498 38 H 11.460886 9.914798 8.191432 7.325391 8.349447 39 H 13.600380 12.179926 10.264085 9.420152 10.329760 40 H 12.338912 11.504148 9.175772 8.395573 8.896433 41 H 9.903625 9.042865 6.749713 5.919391 6.462389 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540860 4.678716 4.977055 4.245040 2.979390 22 C 4.473122 5.648856 6.066906 5.449580 4.267788 23 C 6.404375 7.597879 8.193753 7.742203 6.632960 24 C 6.512282 7.602083 7.967294 7.351419 6.275394 25 C 7.810470 8.811138 9.054538 8.380765 7.380127 26 C 8.933366 9.969977 10.305862 9.699066 8.690951 27 C 10.152221 11.125972 11.370037 10.721720 9.768519 28 C 10.383720 11.256222 11.329532 10.592233 9.718105 29 C 9.440792 10.249294 10.208733 9.403347 8.569489 30 C 8.119841 8.985982 9.014746 8.225611 7.324363 31 C 11.740379 12.564723 12.575963 11.820880 10.998215 32 H 4.669366 4.760297 4.955147 4.908448 4.749286 33 H 4.030067 5.121707 6.053360 5.979612 5.062421 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945181 4.866456 4.855434 3.892399 2.678681 37 H 7.255199 8.452208 9.126556 8.746868 7.656162 38 H 8.979748 10.084566 10.558444 10.036296 8.987207 39 H 11.034438 12.032147 12.335920 11.728334 10.764686 40 H 9.852318 10.562900 10.381850 9.516241 8.771432 41 H 7.449202 8.247564 8.163859 7.304146 6.439715 42 H 4.059246 5.010403 5.103126 4.174820 2.929772 43 H 4.390557 5.616327 6.103946 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501913 1.397070 27 C 7.208574 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747578 2.414447 30 C 5.090864 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726615 9.834127 9.943758 11.270057 33 H 4.655812 5.336204 6.751315 7.325953 8.775360 34 H 3.866888 4.577492 6.214299 6.551378 7.915661 35 H 6.000125 7.045739 9.116597 8.856407 9.879487 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707411 2.735020 2.157357 39 H 8.142846 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168640 5.893712 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697119 3.900245 6.114633 5.922917 7.113004 43 H 2.834318 3.580121 5.324624 5.508323 6.828135 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848538 12.817806 11.498622 33 H 9.651454 10.999986 11.537590 10.821925 9.449278 34 H 8.924795 10.199841 10.571794 9.741462 8.399767 35 H 11.126921 12.143272 12.047496 10.909852 9.772567 36 H 6.239836 7.305651 7.291441 6.199182 4.905416 37 H 2.879744 4.209581 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309905 9.456475 9.568449 8.553130 7.270727 43 H 7.830575 9.082669 9.447213 8.639393 7.314586 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957057 4.151606 0.000000 34 H 11.955937 4.951207 3.554331 0.000000 35 H 13.249040 5.565069 7.021576 4.255030 0.000000 36 H 8.605683 6.627212 5.419552 4.505902 5.824221 37 H 6.583624 10.697563 7.382789 6.956950 10.032726 38 H 4.569308 12.464787 9.394212 8.842042 11.410158 39 H 2.663251 14.570160 11.730622 11.014718 13.110645 40 H 2.666899 13.131345 11.434335 10.253386 11.023382 41 H 4.587896 10.720743 8.992301 7.842383 8.908572 42 H 10.889342 4.572896 3.830743 4.513568 6.136951 43 H 10.822113 5.149071 2.785747 4.420424 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592989 2.212048 0.000000 39 H 8.304559 4.654841 2.450001 0.000000 40 H 6.519825 6.306831 4.943204 4.287525 0.000000 41 H 4.093594 4.774376 4.283360 4.942904 2.477055 42 H 2.681772 7.088143 8.474861 10.385128 8.891376 43 H 3.388167 6.151142 7.777179 9.899489 9.171082 41 42 43 41 H 0.000000 42 H 6.533131 0.000000 43 H 6.798397 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371193 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145565351 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792977462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000033 -0.000019 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1928 1812. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000576 -0.000000045 -0.000000148 2 9 -0.000000701 0.000000963 0.000000258 3 9 0.000000541 -0.000000161 0.000000034 4 8 -0.000000822 -0.000000131 -0.000000120 5 1 -0.000000663 0.000000213 -0.000000068 6 7 -0.000001005 -0.000000587 -0.000000303 7 7 -0.000000306 -0.000000585 -0.000000256 8 7 -0.000000434 -0.000000559 -0.000000241 9 7 0.000000213 -0.000000026 0.000000192 10 7 0.000001491 0.000000318 0.000000359 11 6 -0.000000627 -0.000000599 -0.000000340 12 6 -0.000000970 -0.000000648 -0.000000402 13 6 -0.000000208 -0.000000564 -0.000000312 14 6 -0.000000424 -0.000000305 -0.000000061 15 6 -0.000000140 0.000000336 -0.000000075 16 6 -0.000000482 0.000000357 0.000000136 17 6 -0.000000409 0.000000703 0.000000181 18 6 -0.000000014 0.000000670 0.000000200 19 6 0.000000415 0.000000454 0.000000290 20 6 0.000000261 0.000000046 0.000000075 21 6 0.000000066 -0.000000109 0.000000120 22 6 -0.000000035 -0.000000114 -0.000000235 23 6 -0.000000395 0.000000010 0.000000053 24 6 0.000000095 0.000000079 -0.000000103 25 6 0.000000398 0.000000043 0.000000100 26 6 0.000000221 0.000000109 0.000000091 27 6 0.000000540 0.000000092 0.000000109 28 6 0.000000942 0.000000248 0.000000254 29 6 0.000001116 0.000000179 0.000000195 30 6 0.000000829 0.000000162 0.000000191 31 6 0.000001288 0.000000245 0.000000246 32 1 -0.000000556 -0.000000549 -0.000000274 33 1 -0.000001153 -0.000000578 -0.000000411 34 1 -0.000000797 0.000000447 0.000000010 35 1 0.000000154 0.000000960 0.000000343 36 1 0.000000369 -0.000000168 -0.000000013 37 1 -0.000000565 0.000000075 -0.000000077 38 1 -0.000000099 0.000000083 0.000000005 39 1 0.000000408 0.000000176 0.000000113 40 1 0.000001459 0.000000213 0.000000301 41 1 0.000000935 0.000000108 0.000000192 42 1 0.000000065 -0.000000740 -0.000000250 43 1 -0.000000427 -0.000000820 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001491 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= -2.55D-11 DEPred=-3.21D-12 R= 7.93D+00 Trust test= 7.93D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00100 0.00395 0.00604 0.00756 0.01181 Eigenvalues --- 0.01233 0.01527 0.01610 0.01698 0.01841 Eigenvalues --- 0.01869 0.01888 0.02078 0.02113 0.02119 Eigenvalues --- 0.02123 0.02129 0.02182 0.02188 0.02225 Eigenvalues --- 0.02228 0.02252 0.02257 0.02264 0.02299 Eigenvalues --- 0.02351 0.02393 0.02452 0.02481 0.02540 Eigenvalues --- 0.02568 0.02610 0.03506 0.04167 0.05512 Eigenvalues --- 0.05599 0.06290 0.06351 0.06985 0.07792 Eigenvalues --- 0.08080 0.08293 0.09373 0.12802 0.13334 Eigenvalues --- 0.15640 0.15773 0.15867 0.15960 0.15979 Eigenvalues --- 0.15999 0.16006 0.16012 0.16044 0.16116 Eigenvalues --- 0.16281 0.17068 0.20555 0.22019 0.22067 Eigenvalues --- 0.22821 0.22985 0.23425 0.23640 0.23793 Eigenvalues --- 0.23893 0.24567 0.24863 0.24914 0.25015 Eigenvalues --- 0.25312 0.25347 0.25857 0.26226 0.26487 Eigenvalues --- 0.27680 0.30615 0.32906 0.34445 0.34695 Eigenvalues --- 0.34957 0.35477 0.35520 0.35801 0.35871 Eigenvalues --- 0.35906 0.35940 0.35976 0.36077 0.36217 Eigenvalues --- 0.36429 0.36626 0.37592 0.38789 0.40141 Eigenvalues --- 0.40879 0.41510 0.42309 0.42611 0.43127 Eigenvalues --- 0.43814 0.44681 0.45474 0.46152 0.46450 Eigenvalues --- 0.47206 0.47292 0.47384 0.47949 0.49551 Eigenvalues --- 0.50588 0.51621 0.52288 0.52637 0.53486 Eigenvalues --- 0.53622 0.54540 0.55092 0.56862 0.59384 Eigenvalues --- 0.62031 0.68077 1.28838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.69523283D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00406575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 -0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91417 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07269 0.00000 0.00000 -0.00000 -0.00000 -0.07269 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09468 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 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0.00000 0.00000 0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-5.950070D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229525 5.328495 7.763831 2 9 0 -0.197830 7.355248 1.466905 3 9 0 3.059967 10.104029 4.835244 4 8 0 2.796895 5.893054 5.092813 5 1 0 1.849050 5.717089 5.063910 6 7 0 4.816668 6.251632 1.482630 7 7 0 4.790280 8.247124 2.541871 8 7 0 4.713039 7.232795 3.431501 9 7 0 1.925695 7.700853 8.772244 10 7 0 -0.170290 9.202913 15.904720 11 6 0 4.854876 7.605708 1.393746 12 6 0 4.716540 6.055239 2.779317 13 6 0 4.480673 7.502119 4.824285 14 6 0 2.996154 7.285829 5.186105 15 6 0 2.089122 8.057261 4.171785 16 6 0 1.295018 7.348534 3.271153 17 6 0 0.562167 8.047818 2.329092 18 6 0 0.533566 9.442855 2.311035 19 6 0 1.361808 10.105888 3.179709 20 6 0 2.146572 9.442790 4.069956 21 6 0 2.645195 7.810111 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752528 25 6 0 1.265334 7.314881 11.081499 26 6 0 1.073409 6.442491 12.155698 27 6 0 0.703938 6.924038 13.397267 28 6 0 0.521512 8.297123 13.582488 29 6 0 0.714191 9.178106 12.514742 30 6 0 1.083294 8.686671 11.277178 31 6 0 0.139710 8.798049 14.864290 32 1 0 4.938621 8.132761 0.458307 33 1 0 4.646394 5.110369 3.289487 34 1 0 1.287023 6.270083 3.235118 35 1 0 -0.182607 9.943225 1.668756 36 1 0 2.664576 8.883026 6.637771 37 1 0 1.578531 4.616985 9.986526 38 1 0 1.218556 5.378694 12.031856 39 1 0 0.557783 6.246527 14.225654 40 1 0 0.572804 10.238824 12.662258 41 1 0 1.235016 9.356936 10.444252 42 1 0 4.766976 8.530559 5.010633 43 1 0 5.078316 6.830234 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754149 4.451037 4.556737 0.964474 0.000000 6 N 6.855580 5.134531 5.400646 4.152286 4.681673 7 N 6.507283 5.179984 3.420766 4.002816 4.627375 8 N 5.344462 5.290678 3.598212 2.868182 3.628300 9 N 2.595630 7.615562 4.749926 4.191102 4.206297 10 N 9.329754 14.555588 11.566326 11.690025 11.565115 11 C 7.256455 5.059439 4.615974 4.566351 5.106073 12 C 5.617720 5.250093 4.833608 3.010582 3.681876 13 C 4.293395 5.760379 2.964534 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013782 2.341784 3.626869 2.773536 2.486472 17 C 6.301682 1.341870 4.092409 4.156342 3.816752 18 C 7.038269 2.367615 3.632009 5.045992 4.815616 19 C 6.677619 3.596136 2.371612 4.844318 4.800956 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808654 2.871389 2.389893 2.666631 22 C 1.770532 6.641835 4.185422 2.858798 2.942179 23 C 1.691845 8.364766 6.607167 4.430582 4.324811 24 C 2.555267 8.506507 6.074566 4.887739 4.821971 25 C 3.985263 9.725374 7.072182 6.342841 6.253403 26 C 4.676119 10.802753 8.422727 7.290859 7.170864 27 C 6.050519 11.972162 9.432468 8.625970 8.497814 28 C 6.751802 12.173411 9.285631 9.112162 8.999173 29 C 6.299754 11.234291 8.082988 8.379395 8.293458 30 C 4.993477 9.982757 6.885831 6.999078 6.928889 31 C 8.174452 13.479078 10.526882 10.534770 10.414490 32 H 8.280929 5.291968 5.154883 5.575117 6.049174 33 H 5.090048 5.641613 5.462853 2.699116 3.367762 34 H 4.720607 2.551265 4.516955 2.423406 1.991521 35 H 8.016486 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104533 2.212755 3.368135 3.628399 37 H 2.422893 9.123458 7.670594 5.202036 5.051292 38 H 4.386413 10.841177 8.804023 7.134847 7.004592 39 H 6.737408 12.829104 10.455671 9.409960 9.267429 40 H 7.130964 11.586407 8.213787 9.007152 8.933632 41 H 4.939843 9.308736 5.945550 6.563219 6.524845 42 H 4.926660 6.211978 2.328186 3.293085 4.053733 43 H 3.972475 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042507 0.000000 10 N 15.542731 14.285886 13.539183 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439292 12 C 1.315292 2.205942 1.346103 6.812637 14.354970 13 C 3.583751 2.420806 1.437490 4.706781 12.136730 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160526 2.848281 4.617137 12.003301 16 C 4.099271 3.681871 3.423737 5.548323 12.852738 17 C 4.695057 4.238153 4.371420 6.594983 13.644355 18 C 5.405101 4.427490 4.858787 6.835190 13.614011 19 C 5.447148 3.951741 4.421404 6.113805 12.848681 20 C 4.899709 3.279307 3.446513 5.019427 12.061801 21 C 5.695306 4.533492 3.754650 2.374723 9.904250 22 C 6.711664 5.799089 4.865166 1.335208 8.877473 23 C 8.503553 7.972649 6.867043 2.300133 7.750777 24 C 8.872648 7.990542 7.034089 1.341539 6.842958 25 C 10.289838 9.285449 8.391417 2.432634 5.374862 26 C 11.312064 10.464105 9.485942 3.709128 4.818909 27 C 12.622411 11.674261 10.746381 4.846336 3.499266 28 C 13.001498 11.837234 11.033777 5.046357 2.586853 29 C 12.128564 10.813852 10.113372 4.201942 3.503552 30 C 10.761072 9.499502 8.766040 2.820669 4.822046 31 C 14.402326 13.182311 12.412656 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304536 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940805 4.081923 3.564122 5.754543 13.086026 35 H 6.217334 5.326227 5.866946 7.741622 14.255206 36 H 6.175047 4.658260 4.147243 2.549403 9.696141 37 H 9.245206 8.883475 7.722431 3.332453 7.688572 38 H 11.180099 10.537786 9.466531 4.064178 5.617172 39 H 13.435877 12.586787 11.608299 5.807403 3.477006 40 H 12.605243 11.143438 10.553892 4.837750 3.484087 41 H 10.138136 8.736086 8.110937 2.452603 5.640508 42 H 4.200331 2.485088 2.044691 4.786544 11.979558 43 H 4.005970 3.236945 2.078778 4.670601 11.946998 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945985 3.584743 2.540366 1.564180 0.000000 16 C 4.032789 3.690708 3.547423 2.562193 1.394286 17 C 4.415618 4.629459 4.677443 3.829810 2.393157 18 C 4.784376 5.403008 5.065821 4.356963 2.793209 19 C 4.652106 5.274684 4.383100 3.827459 2.389576 20 C 4.227515 4.443645 3.127818 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601775 2.560506 3.595275 23 C 8.823617 7.255588 5.675863 4.728207 5.817855 24 C 8.984567 7.655017 5.721407 4.781718 5.731444 25 C 10.335470 9.078752 7.037484 6.144286 6.998136 26 C 11.466132 10.066722 8.153642 7.278969 8.208656 27 C 12.719256 11.384052 9.385836 8.532780 9.397470 28 C 12.954595 11.803932 9.644330 8.811687 9.543389 29 C 11.970558 10.979508 8.725735 7.905504 8.529459 30 C 10.633699 9.609295 7.388178 6.536250 7.203781 31 C 14.321663 13.210486 11.014767 10.203595 10.893973 32 H 1.076961 3.122900 4.434997 5.180980 4.681374 33 H 3.140703 1.076092 2.846672 3.324617 4.000283 34 H 4.231326 3.466338 3.773959 2.785537 2.171339 35 H 5.560203 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914420 2.183647 2.663479 37 H 9.669682 7.991216 6.587499 5.672426 6.775501 38 H 11.460882 9.914791 8.191424 7.325389 8.349451 39 H 13.600377 12.179921 10.264079 9.420151 10.329765 40 H 12.338914 11.504149 9.175773 8.395574 8.896436 41 H 9.903628 9.042866 6.749716 5.919392 6.462391 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540861 4.678718 4.977057 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404379 7.597884 8.193758 7.742207 6.632963 24 C 6.512287 7.602089 7.967300 7.351423 6.275396 25 C 7.810475 8.811145 9.054546 8.380771 7.380130 26 C 8.933374 9.969987 10.305873 9.699074 8.690955 27 C 10.152229 11.125983 11.370049 10.721728 9.768523 28 C 10.383726 11.256231 11.329542 10.592240 9.718109 29 C 9.440796 10.249299 10.208740 9.403352 8.569492 30 C 8.119845 8.985987 9.014752 8.225616 7.324366 31 C 11.740386 12.564733 12.575974 11.820888 10.998220 32 H 4.669364 4.760294 4.955145 4.908447 4.749287 33 H 4.030067 5.121707 6.053360 5.979613 5.062422 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945183 4.866458 4.855436 3.892401 2.678682 37 H 7.255203 8.452213 9.126562 8.746872 7.656165 38 H 8.979757 10.084578 10.558456 10.036304 8.987210 39 H 11.034447 12.032160 12.335934 11.728343 10.764690 40 H 9.852321 10.562904 10.381856 9.516246 8.771435 41 H 7.449203 8.247566 8.163861 7.304148 6.439717 42 H 4.059245 5.010402 5.103124 4.174819 2.929771 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767797 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943757 11.270057 33 H 4.655812 5.336203 6.751313 7.325951 8.775357 34 H 3.866890 4.577495 6.214303 6.551382 7.915666 35 H 6.000127 7.045743 9.116604 8.856415 9.879497 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900244 6.114631 5.922915 7.113001 43 H 2.834317 3.580119 5.324620 5.508318 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434864 13.667855 13.848538 12.817808 11.498624 33 H 9.651449 10.999981 11.537587 10.821924 9.449277 34 H 8.924802 10.199849 10.571800 9.741466 8.399770 35 H 11.126935 12.143287 12.047509 10.909861 9.772575 36 H 6.239836 7.305650 7.291441 6.199183 4.905417 37 H 2.879744 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309899 9.456470 9.568446 8.553131 7.270727 43 H 7.830566 9.082660 9.447208 8.639391 7.314585 31 32 33 34 35 31 C 0.000000 32 H 15.198833 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955943 4.951204 3.554331 0.000000 35 H 13.249054 5.565065 7.021575 4.255030 0.000000 36 H 8.605684 6.627213 5.419552 4.505903 5.824224 37 H 6.583623 10.697562 7.382786 6.956954 10.032733 38 H 4.569308 12.464783 9.394205 8.842051 11.410173 39 H 2.663251 14.570157 11.730616 11.014728 13.110662 40 H 2.666899 13.131348 11.434335 10.253389 11.023389 41 H 4.587896 10.720746 8.992302 7.842383 8.908575 42 H 10.889339 4.572896 3.830743 4.513566 6.136949 43 H 10.822108 5.149071 2.785747 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519827 6.306830 4.943204 4.287525 0.000000 41 H 4.093596 4.774374 4.283360 4.942904 2.477055 42 H 2.681771 7.088142 8.474852 10.385120 8.891379 43 H 3.388166 6.151139 7.777167 9.899479 9.171083 41 42 43 41 H 0.000000 42 H 6.533135 0.000000 43 H 6.798400 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144582341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791994446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000010 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2907 543. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3125 3046. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.98D-09 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000591 -0.000000057 -0.000000119 2 9 -0.000000690 0.000000967 0.000000264 3 9 0.000000566 -0.000000162 0.000000037 4 8 -0.000000783 -0.000000088 -0.000000116 5 1 -0.000000734 0.000000180 -0.000000068 6 7 -0.000001037 -0.000000548 -0.000000334 7 7 -0.000000272 -0.000000622 -0.000000264 8 7 -0.000000489 -0.000000577 -0.000000262 9 7 0.000000214 0.000000038 0.000000094 10 7 0.000001494 0.000000313 0.000000343 11 6 -0.000000625 -0.000000587 -0.000000336 12 6 -0.000000915 -0.000000620 -0.000000366 13 6 -0.000000249 -0.000000585 -0.000000311 14 6 -0.000000352 -0.000000218 -0.000000103 15 6 -0.000000174 0.000000211 -0.000000048 16 6 -0.000000453 0.000000394 0.000000143 17 6 -0.000000377 0.000000734 0.000000192 18 6 0.000000035 0.000000723 0.000000259 19 6 0.000000335 0.000000379 0.000000191 20 6 0.000000228 0.000000075 0.000000084 21 6 0.000000062 -0.000000116 0.000000002 22 6 -0.000000046 -0.000000131 -0.000000103 23 6 -0.000000369 -0.000000036 -0.000000015 24 6 0.000000118 0.000000044 -0.000000042 25 6 0.000000375 0.000000076 0.000000102 26 6 0.000000224 0.000000083 0.000000105 27 6 0.000000516 0.000000140 0.000000134 28 6 0.000000943 0.000000234 0.000000268 29 6 0.000001123 0.000000181 0.000000242 30 6 0.000000831 0.000000170 0.000000180 31 6 0.000001292 0.000000233 0.000000217 32 1 -0.000000558 -0.000000558 -0.000000271 33 1 -0.000001155 -0.000000596 -0.000000396 34 1 -0.000000806 0.000000450 0.000000022 35 1 0.000000163 0.000000946 0.000000375 36 1 0.000000363 -0.000000145 -0.000000009 37 1 -0.000000572 0.000000055 -0.000000076 38 1 -0.000000112 0.000000068 0.000000004 39 1 0.000000404 0.000000169 0.000000105 40 1 0.000001463 0.000000220 0.000000296 41 1 0.000000944 0.000000120 0.000000186 42 1 0.000000076 -0.000000729 -0.000000247 43 1 -0.000000409 -0.000000827 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000475 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 0.000000017 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 Trust test= 0.00D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00088 0.00403 0.00604 0.00758 0.01183 Eigenvalues --- 0.01233 0.01529 0.01610 0.01698 0.01841 Eigenvalues --- 0.01872 0.01893 0.02078 0.02115 0.02119 Eigenvalues --- 0.02124 0.02133 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02252 0.02257 0.02264 0.02300 Eigenvalues --- 0.02351 0.02394 0.02454 0.02480 0.02541 Eigenvalues --- 0.02568 0.02613 0.03518 0.04178 0.05513 Eigenvalues --- 0.05599 0.06301 0.06367 0.06996 0.07791 Eigenvalues --- 0.08081 0.08293 0.09369 0.12803 0.13336 Eigenvalues --- 0.15636 0.15776 0.15866 0.15961 0.15979 Eigenvalues --- 0.15999 0.16006 0.16012 0.16043 0.16118 Eigenvalues --- 0.16291 0.17072 0.20579 0.22035 0.22070 Eigenvalues --- 0.22822 0.22986 0.23424 0.23640 0.23801 Eigenvalues --- 0.23895 0.24567 0.24863 0.24914 0.25016 Eigenvalues --- 0.25315 0.25357 0.25859 0.26235 0.26508 Eigenvalues --- 0.27687 0.30636 0.32904 0.34442 0.34706 Eigenvalues --- 0.34957 0.35477 0.35522 0.35801 0.35871 Eigenvalues --- 0.35907 0.35941 0.35976 0.36079 0.36219 Eigenvalues --- 0.36429 0.36625 0.37568 0.38793 0.40156 Eigenvalues --- 0.40883 0.41512 0.42307 0.42625 0.43137 Eigenvalues --- 0.43815 0.44686 0.45482 0.46153 0.46444 Eigenvalues --- 0.47209 0.47297 0.47382 0.47965 0.49519 Eigenvalues --- 0.50605 0.51630 0.52290 0.52635 0.53533 Eigenvalues --- 0.53633 0.54544 0.55120 0.56861 0.59440 Eigenvalues --- 0.62032 0.68110 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.08931336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.78655535D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 -0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26449 0.00000 0.00000 -0.00000 -0.00000 1.26449 D8 0.00419 -0.00000 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-3.10333 -0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05517 -0.00000 0.00000 -0.00004 -0.00004 -3.05522 D80 0.08599 -0.00000 0.00000 -0.00004 -0.00004 0.08595 D81 0.09921 -0.00000 0.00000 -0.00004 -0.00004 0.09917 D82 -3.04281 -0.00000 0.00000 -0.00004 -0.00004 -3.04285 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-3.618512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229540 5.328494 7.763833 2 9 0 -0.197836 7.355228 1.466915 3 9 0 3.059957 10.104030 4.835241 4 8 0 2.796909 5.893054 5.092815 5 1 0 1.849064 5.717083 5.063914 6 7 0 4.816671 6.251642 1.482627 7 7 0 4.790274 8.247134 2.541867 8 7 0 4.713041 7.232805 3.431498 9 7 0 1.925699 7.700852 8.772244 10 7 0 -0.170297 9.202917 15.904716 11 6 0 4.854872 7.605718 1.393742 12 6 0 4.716547 6.055249 2.779314 13 6 0 4.480677 7.502128 4.824282 14 6 0 2.996159 7.285830 5.186105 15 6 0 2.089120 8.057256 4.171787 16 6 0 1.295018 7.348524 3.271158 17 6 0 0.562160 8.047803 2.329099 18 6 0 0.533550 9.442840 2.311041 19 6 0 1.361791 10.105878 3.179712 20 6 0 2.146562 9.442785 4.069957 21 6 0 2.645199 7.810112 6.511781 22 6 0 2.261043 7.093777 7.631287 23 6 0 1.761917 5.489021 9.381825 24 6 0 1.654001 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081498 26 6 0 1.073363 6.442487 12.155686 27 6 0 0.703890 6.924036 13.397254 28 6 0 0.521510 8.297125 13.582486 29 6 0 0.714234 9.178111 12.514750 30 6 0 1.083338 8.686675 11.277188 31 6 0 0.139705 8.798053 14.864286 32 1 0 4.938611 8.132771 0.458302 33 1 0 4.646408 5.110378 3.289485 34 1 0 1.287029 6.270072 3.235125 35 1 0 -0.182629 9.943205 1.668766 36 1 0 2.664576 8.883027 6.637770 37 1 0 1.578549 4.616984 9.986528 38 1 0 1.218472 5.378686 12.031837 39 1 0 0.557699 6.246522 14.225633 40 1 0 0.572881 10.238833 12.662274 41 1 0 1.235095 9.356943 10.444269 42 1 0 4.766975 8.530570 5.010629 43 1 0 5.078325 6.830247 5.437946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046345 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924795 4.227039 0.000000 5 H 2.754147 4.451036 4.556738 0.964474 0.000000 6 N 6.855582 5.134533 5.400644 4.152287 4.681673 7 N 6.507284 5.179987 3.420764 4.002816 4.627375 8 N 5.344465 5.290679 3.598210 2.868182 3.628299 9 N 2.595629 7.615556 4.749926 4.191102 4.206296 10 N 9.329755 14.555577 11.566323 11.690026 11.565113 11 C 7.256457 5.059442 4.615972 4.566352 5.106073 12 C 5.617723 5.250095 4.833607 3.010582 3.681876 13 C 4.293397 5.760380 2.964533 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513164 3.611004 2.360504 2.456223 2.515935 16 C 5.013779 2.341784 3.626869 2.773536 2.486471 17 C 6.301677 1.341870 4.092408 4.156342 3.816752 18 C 7.038264 2.367615 3.632009 5.045992 4.815615 19 C 6.677615 3.596136 2.371612 4.844318 4.800955 20 C 5.529828 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808653 2.871389 2.389893 2.666631 22 C 1.770532 6.641831 4.185422 2.858798 2.942179 23 C 1.691845 8.364758 6.607167 4.430582 4.324808 24 C 2.555267 8.506499 6.074566 4.887740 4.821969 25 C 3.985263 9.725364 7.072182 6.342841 6.253401 26 C 4.676120 10.802726 8.422730 7.290860 7.170855 27 C 6.050520 11.972136 9.432470 8.625970 8.497807 28 C 6.751803 12.173401 9.285630 9.112162 8.999171 29 C 6.299755 11.234298 8.082983 8.379395 8.293463 30 C 4.993477 9.982766 6.885826 6.999079 6.928895 31 C 8.174453 13.479067 10.526880 10.534771 10.414489 32 H 8.280931 5.291972 5.154881 5.575117 6.049174 33 H 5.090051 5.641614 5.462852 2.699116 3.367762 34 H 4.720603 2.551265 4.516955 2.423406 1.991520 35 H 8.016480 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104532 2.212756 3.368135 3.628399 37 H 2.422893 9.123449 7.670594 5.202036 5.051290 38 H 4.386414 10.841136 8.804030 7.134848 7.004578 39 H 6.737409 12.829066 10.455674 9.409960 9.267417 40 H 7.130965 11.586425 8.213779 9.007153 8.933641 41 H 4.939844 9.308762 5.945541 6.563219 6.524857 42 H 4.926662 6.211979 2.328185 3.293085 4.053733 43 H 3.972479 6.624392 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974738 6.879085 6.042509 0.000000 10 N 15.542732 14.285885 13.539184 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439291 12 C 1.315292 2.205942 1.346103 6.812639 14.354972 13 C 3.583751 2.420807 1.437490 4.706783 12.136731 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234544 3.160526 2.848281 4.617135 12.003296 16 C 4.099273 3.681873 3.423738 5.548318 12.852731 17 C 4.695059 4.238155 4.371421 6.594978 13.644345 18 C 5.405103 4.427493 4.858788 6.835184 13.613998 19 C 5.447149 3.951743 4.421405 6.113800 12.848671 20 C 4.899709 3.279307 3.446513 5.019424 12.061795 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711665 5.799089 4.865167 1.335208 8.877472 23 C 8.503555 7.972651 6.867045 2.300133 7.750779 24 C 8.872650 7.990544 7.034092 1.341539 6.842958 25 C 10.289840 9.285451 8.391419 2.432634 5.374863 26 C 11.312072 10.464115 9.485954 3.709129 4.818909 27 C 12.622418 11.674269 10.746391 4.846337 3.499266 28 C 13.001500 11.837234 11.033778 5.046357 2.586853 29 C 12.128560 10.813844 10.113365 4.201940 3.503552 30 C 10.761068 9.499495 8.766033 2.820667 4.822046 31 C 14.402327 13.182311 12.412657 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304534 33 H 2.143877 3.227827 2.128216 6.646312 14.110052 34 H 3.940808 4.081925 3.564123 5.754539 13.086020 35 H 6.217337 5.326230 5.866948 7.741614 14.255191 36 H 6.175046 4.658259 4.147243 2.549403 9.696139 37 H 9.245208 8.883476 7.722433 3.332453 7.688575 38 H 11.180113 10.537803 9.466552 4.064181 5.617171 39 H 13.435887 12.586800 11.608315 5.807405 3.477006 40 H 12.605235 11.143424 10.553879 4.837747 3.484087 41 H 10.138127 8.736071 8.110921 2.452598 5.640508 42 H 4.200331 2.485088 2.044691 4.786547 11.979559 43 H 4.005970 3.236945 2.078778 4.670605 11.947003 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945986 3.584744 2.540366 1.564180 0.000000 16 C 4.032791 3.690709 3.547423 2.562193 1.394286 17 C 4.415621 4.629460 4.677444 3.829810 2.393157 18 C 4.784378 5.403010 5.065822 4.356963 2.793209 19 C 4.652107 5.274685 4.383100 3.827459 2.389576 20 C 4.227515 4.443645 3.127818 2.572947 1.390453 21 C 5.578418 4.615337 2.512266 1.468149 2.417824 22 C 6.774732 5.536215 3.601777 2.560506 3.595273 23 C 8.823619 7.255592 5.675866 4.728207 5.817851 24 C 8.984568 7.655020 5.721410 4.781719 5.731440 25 C 10.335472 9.078755 7.037488 6.144286 6.998132 26 C 11.466139 10.066732 8.153656 7.278972 8.208647 27 C 12.719262 11.384062 9.385849 8.532781 9.397462 28 C 12.954595 11.803934 9.644332 8.811686 9.543384 29 C 11.970552 10.979504 8.725727 7.905501 8.529459 30 C 10.633693 9.609290 7.388169 6.536248 7.203782 31 C 14.321662 13.210488 11.014769 10.203594 10.893968 32 H 1.076961 3.122900 4.434997 5.180980 4.681375 33 H 3.140703 1.076092 2.846671 3.324617 4.000283 34 H 4.231329 3.466340 3.773960 2.785537 2.171339 35 H 5.560207 6.352279 6.136983 5.434889 3.870758 36 H 5.824838 5.205247 2.914419 2.183647 2.663478 37 H 9.669684 7.991218 6.587502 5.672426 6.775497 38 H 11.460896 9.914809 8.191448 7.325395 8.349440 39 H 13.600387 12.179935 10.264097 9.420154 10.329754 40 H 12.338904 11.504140 9.175758 8.395570 8.896439 41 H 9.903616 9.042855 6.749696 5.919387 6.462397 42 H 3.734293 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540860 4.678716 4.977055 4.245040 2.979390 22 C 4.473122 5.648855 6.066905 5.449580 4.267788 23 C 6.404373 7.597877 8.193751 7.742201 6.632959 24 C 6.512281 7.602082 7.967292 7.351417 6.275393 25 C 7.810469 8.811137 9.054537 8.380763 7.380126 26 C 8.933357 9.969964 10.305850 9.699058 8.690947 27 C 10.152214 11.125961 11.370027 10.721712 9.768515 28 C 10.383719 11.256222 11.329531 10.592231 9.718104 29 C 9.440799 10.249303 10.208742 9.403351 8.569490 30 C 8.119850 8.985993 9.014756 8.225617 7.324365 31 C 11.740379 12.564723 12.575962 11.820878 10.998214 32 H 4.669366 4.760297 4.955148 4.908448 4.749286 33 H 4.030068 5.121708 6.053361 5.979613 5.062422 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945182 4.866456 4.855434 3.892400 2.678681 37 H 7.255197 8.452206 9.126555 8.746867 7.656161 38 H 8.979733 10.084545 10.558424 10.036284 8.987201 39 H 11.034426 12.032130 12.335903 11.728323 10.764680 40 H 9.852331 10.562918 10.381867 9.516251 8.771435 41 H 7.449219 8.247586 8.163880 7.304159 6.439721 42 H 4.059246 5.010403 5.103126 4.174820 2.929772 43 H 4.390557 5.616326 6.103946 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202846 4.256127 2.788013 29 C 6.452573 5.530397 4.951994 3.747578 2.414447 30 C 5.090862 4.149326 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726615 9.834128 9.943758 11.270057 33 H 4.655812 5.336205 6.751317 7.325955 8.775361 34 H 3.866888 4.577492 6.214297 6.551377 7.915660 35 H 6.000125 7.045738 9.116595 8.856405 9.879485 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198258 4.836665 2.707409 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929773 6.168638 5.893714 4.613159 3.395267 41 H 4.454834 3.753313 4.045633 2.656775 2.139391 42 H 2.697119 3.900246 6.114634 5.922918 7.113005 43 H 2.834318 3.580122 5.324626 5.508324 6.828137 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848537 12.817802 11.498618 33 H 9.651461 10.999991 11.537591 10.821921 9.449273 34 H 8.924786 10.199833 10.571795 9.741470 8.399776 35 H 11.126906 12.143259 12.047494 10.909863 9.772580 36 H 6.239839 7.305653 7.291439 6.199178 4.905411 37 H 2.879744 4.209581 5.252778 5.286098 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309916 9.456484 9.568448 8.553120 7.270715 43 H 7.830589 9.082680 9.447213 8.639382 7.314574 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957058 4.151606 0.000000 34 H 11.955937 4.951206 3.554332 0.000000 35 H 13.249039 5.565069 7.021577 4.255030 0.000000 36 H 8.605682 6.627212 5.419552 4.505903 5.824221 37 H 6.583626 10.697563 7.382790 6.956948 10.032724 38 H 4.569308 12.464795 9.394224 8.842025 11.410134 39 H 2.663251 14.570165 11.730631 11.014706 13.110624 40 H 2.666899 13.131337 11.434327 10.253400 11.023403 41 H 4.587896 10.720735 8.992292 7.842400 8.908597 42 H 10.889340 4.572896 3.830742 4.513568 6.136951 43 H 10.822113 5.149071 2.785747 4.420424 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592994 2.212043 0.000000 39 H 8.304562 4.654840 2.450000 0.000000 40 H 6.519819 6.306835 4.943204 4.287525 0.000000 41 H 4.093586 4.774380 4.283360 4.942904 2.477055 42 H 2.681771 7.088144 8.474881 10.385142 8.891358 43 H 3.388166 6.151144 7.777204 9.899507 9.171063 41 42 43 41 H 0.000000 42 H 6.533109 0.000000 43 H 6.798374 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371192 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145641049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793053165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000038 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 3305 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3152 1079. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000031 -0.000000158 2 9 -0.000000730 0.000000946 0.000000224 3 9 0.000000419 -0.000000252 -0.000000064 4 8 -0.000000849 -0.000000144 -0.000000131 5 1 -0.000000631 0.000000233 -0.000000064 6 7 -0.000000985 -0.000000585 -0.000000263 7 7 -0.000000309 -0.000000537 -0.000000286 8 7 -0.000000408 -0.000000588 -0.000000224 9 7 0.000000207 -0.000000037 0.000000248 10 7 0.000001469 0.000000343 0.000000424 11 6 -0.000000637 -0.000000614 -0.000000330 12 6 -0.000001008 -0.000000685 -0.000000448 13 6 -0.000000178 -0.000000545 -0.000000277 14 6 -0.000000473 -0.000000384 -0.000000041 15 6 -0.000000161 0.000000484 -0.000000115 16 6 -0.000000454 0.000000336 0.000000184 17 6 -0.000000427 0.000000619 0.000000169 18 6 -0.000000022 0.000000703 0.000000170 19 6 0.000000524 0.000000461 0.000000414 20 6 0.000000371 0.000000096 0.000000142 21 6 0.000000065 -0.000000078 0.000000155 22 6 -0.000000006 -0.000000133 -0.000000324 23 6 -0.000000408 0.000000056 0.000000059 24 6 0.000000073 0.000000076 -0.000000035 25 6 0.000000406 0.000000052 0.000000074 26 6 0.000000240 0.000000136 0.000000065 27 6 0.000000547 0.000000149 0.000000126 28 6 0.000000926 0.000000284 0.000000296 29 6 0.000001093 0.000000139 0.000000226 30 6 0.000000809 0.000000126 0.000000219 31 6 0.000001347 0.000000171 0.000000062 32 1 -0.000000552 -0.000000548 -0.000000273 33 1 -0.000001155 -0.000000562 -0.000000412 34 1 -0.000000799 0.000000440 0.000000005 35 1 0.000000121 0.000000985 0.000000306 36 1 0.000000374 -0.000000184 -0.000000016 37 1 -0.000000566 0.000000070 -0.000000078 38 1 -0.000000080 0.000000084 0.000000011 39 1 0.000000429 0.000000179 0.000000106 40 1 0.000001446 0.000000190 0.000000288 41 1 0.000000916 0.000000108 0.000000191 42 1 0.000000063 -0.000000739 -0.000000257 43 1 -0.000000431 -0.000000819 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001469 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000049 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= 1.82D-12 DEPred=-3.62D-12 R=-5.03D-01 Trust test=-5.03D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00121 0.00382 0.00603 0.00744 0.01178 Eigenvalues --- 0.01232 0.01526 0.01609 0.01696 0.01841 Eigenvalues --- 0.01871 0.01889 0.02078 0.02108 0.02119 Eigenvalues --- 0.02122 0.02129 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02252 0.02257 0.02263 0.02299 Eigenvalues --- 0.02351 0.02392 0.02450 0.02480 0.02541 Eigenvalues --- 0.02568 0.02613 0.03515 0.04167 0.05513 Eigenvalues --- 0.05596 0.06263 0.06324 0.06979 0.07781 Eigenvalues --- 0.08077 0.08294 0.09365 0.12802 0.13335 Eigenvalues --- 0.15608 0.15763 0.15861 0.15959 0.15977 Eigenvalues --- 0.15998 0.16006 0.16011 0.16040 0.16119 Eigenvalues --- 0.16267 0.17027 0.20516 0.21993 0.22056 Eigenvalues --- 0.22812 0.22984 0.23408 0.23634 0.23796 Eigenvalues --- 0.23893 0.24554 0.24859 0.24915 0.25019 Eigenvalues --- 0.25301 0.25351 0.25856 0.26218 0.26507 Eigenvalues --- 0.27690 0.30586 0.32891 0.34434 0.34685 Eigenvalues --- 0.34957 0.35478 0.35518 0.35801 0.35871 Eigenvalues --- 0.35907 0.35939 0.35976 0.36082 0.36223 Eigenvalues --- 0.36428 0.36623 0.37535 0.38759 0.40123 Eigenvalues --- 0.40855 0.41503 0.42295 0.42608 0.43126 Eigenvalues --- 0.43783 0.44676 0.45466 0.46153 0.46441 Eigenvalues --- 0.47204 0.47290 0.47367 0.47981 0.49482 Eigenvalues --- 0.50590 0.51627 0.52286 0.52630 0.53503 Eigenvalues --- 0.53627 0.54545 0.55128 0.56858 0.59503 Eigenvalues --- 0.61994 0.68061 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.30166035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21348100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12289 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08711 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00001 -0.00001 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79896 D7 1.26449 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14111 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89460 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24681 D39 -0.07269 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 0.00000 -0.00000 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0.00009 0.09926 D82 -3.04285 0.00000 0.00000 0.00009 0.00009 -3.04276 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00001 0.00001 0.01112 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13004 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13923 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00001 -0.00001 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.460066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229506 5.328495 7.763828 2 9 0 -0.197816 7.355271 1.466883 3 9 0 3.059974 10.104030 4.835249 4 8 0 2.796875 5.893056 5.092811 5 1 0 1.849028 5.717097 5.063904 6 7 0 4.816665 6.251619 1.482638 7 7 0 4.790286 8.247111 2.541878 8 7 0 4.713035 7.232783 3.431508 9 7 0 1.925689 7.700854 8.772245 10 7 0 -0.170280 9.202906 15.904728 11 6 0 4.854883 7.605694 1.393753 12 6 0 4.716531 6.055227 2.779325 13 6 0 4.480665 7.502109 4.824291 14 6 0 2.996142 7.285829 5.186104 15 6 0 2.089121 8.057269 4.171780 16 6 0 1.295019 7.348547 3.271142 17 6 0 0.562179 8.047837 2.329076 18 6 0 0.533589 9.442873 2.311018 19 6 0 1.361829 10.105900 3.179700 20 6 0 2.146581 9.442796 4.069952 21 6 0 2.645184 7.810112 6.511780 22 6 0 2.261024 7.093778 7.631285 23 6 0 1.761893 5.489023 9.381823 24 6 0 1.653991 6.826240 9.752529 25 6 0 1.265334 7.314881 11.081502 26 6 0 1.073465 6.442494 12.155714 27 6 0 0.703997 6.924040 13.397284 28 6 0 0.521518 8.297119 13.582494 29 6 0 0.714141 9.178099 12.514735 30 6 0 1.083242 8.686666 11.277169 31 6 0 0.139718 8.798044 14.864297 32 1 0 4.938634 8.132746 0.458314 33 1 0 4.646377 5.110357 3.289494 34 1 0 1.287019 6.270096 3.235106 35 1 0 -0.182574 9.943249 1.668732 36 1 0 2.664569 8.883026 6.637771 37 1 0 1.578513 4.616987 9.986524 38 1 0 1.218658 5.378703 12.031881 39 1 0 0.557887 6.246532 14.225682 40 1 0 0.572713 10.238812 12.662241 41 1 0 1.234922 9.356928 10.444233 42 1 0 4.766973 8.530548 5.010639 43 1 0 5.078301 6.830221 5.437959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046363 0.000000 3 F 5.663213 5.432749 0.000000 4 O 2.788362 4.924795 4.227039 0.000000 5 H 2.754154 4.451039 4.556737 0.964474 0.000000 6 N 6.855574 5.134522 5.400651 4.152285 4.681672 7 N 6.507279 5.179977 3.420772 4.002815 4.627374 8 N 5.344457 5.290673 3.598216 2.868182 3.628300 9 N 2.595630 7.615577 4.749926 4.191101 4.206300 10 N 9.329753 14.555613 11.566328 11.690024 11.565117 11 C 7.256451 5.059429 4.615980 4.566350 5.106072 12 C 5.617713 5.250088 4.833613 3.010581 3.681876 13 C 4.293389 5.760376 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513172 3.611004 2.360504 2.456223 2.515936 16 C 5.013791 2.341784 3.626869 2.773536 2.486473 17 C 6.301692 1.341870 4.092409 4.156342 3.816754 18 C 7.038279 2.367615 3.632009 5.045992 4.815617 19 C 6.677626 3.596136 2.371612 4.844317 4.800956 20 C 5.529834 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808659 2.871388 2.389893 2.666631 22 C 1.770532 6.641846 4.185421 2.858797 2.942182 23 C 1.691845 8.364785 6.607166 4.430581 4.324816 24 C 2.555267 8.506526 6.074565 4.887738 4.821975 25 C 3.985262 9.725396 7.072182 6.342840 6.253406 26 C 4.676119 10.802797 8.422723 7.290858 7.170876 27 C 6.050518 11.972205 9.432466 8.625969 8.497825 28 C 6.751801 12.173436 9.285633 9.112161 8.999175 29 C 6.299753 11.234295 8.082993 8.379393 8.293453 30 C 4.993476 9.982757 6.885835 6.999077 6.928884 31 C 8.174450 13.479103 10.526884 10.534769 10.414493 32 H 8.280926 5.291957 5.154889 5.575115 6.049173 33 H 5.090040 5.641610 5.462856 2.699116 3.367763 34 H 4.720616 2.551265 4.516954 2.423405 1.991523 35 H 8.016500 2.595881 4.535063 6.083214 5.789210 36 H 3.753928 6.104537 2.212754 3.368135 3.628398 37 H 2.422894 9.123477 7.670593 5.202036 5.051298 38 H 4.386413 10.841236 8.804015 7.134845 7.004611 39 H 6.737407 12.829159 10.455666 9.409959 9.267444 40 H 7.130963 11.586396 8.213796 9.007151 8.933623 41 H 4.939842 9.308715 5.945559 6.563217 6.524832 42 H 4.926655 6.211974 2.328187 3.293085 4.053733 43 H 3.972465 6.624389 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974735 6.879083 6.042504 0.000000 10 N 15.542728 14.285886 13.539179 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439292 12 C 1.315292 2.205942 1.346103 6.812634 14.354965 13 C 3.583751 2.420806 1.437490 4.706776 12.136725 14 C 4.254358 3.336908 2.455432 3.765437 11.339767 15 C 4.234542 3.160524 2.848281 4.617144 12.003310 16 C 4.099266 3.681865 3.423733 5.548333 12.852753 17 C 4.695051 4.238146 4.371416 6.594997 13.644377 18 C 5.405096 4.427484 4.858783 6.835205 13.614036 19 C 5.447146 3.951738 4.421402 6.113816 12.848701 20 C 4.899710 3.279307 3.446514 5.019433 12.061812 21 C 5.695305 4.533493 3.754650 2.374723 9.904251 22 C 6.711661 5.799087 4.865162 1.335208 8.877473 23 C 8.503547 7.972645 6.867036 2.300133 7.750775 24 C 8.872643 7.990539 7.034084 1.341539 6.842957 25 C 10.289833 9.285447 8.391411 2.432635 5.374862 26 C 11.312052 10.464093 9.485926 3.709126 4.818909 27 C 12.622400 11.674251 10.746367 4.846335 3.499266 28 C 13.001495 11.837233 11.033772 5.046357 2.586853 29 C 12.128567 10.813860 10.113378 4.201944 3.503551 30 C 10.761076 9.499511 8.766047 2.820672 4.822045 31 C 14.402323 13.182311 12.412652 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304538 33 H 2.143877 3.227827 2.128216 6.646305 14.110041 34 H 3.940798 4.081916 3.564117 5.754553 13.086039 35 H 6.217327 5.326218 5.866941 7.741641 14.255239 36 H 6.175048 4.658262 4.147245 2.549403 9.696143 37 H 9.245200 8.883471 7.722425 3.332452 7.688567 38 H 11.180079 10.537764 9.466504 4.064174 5.617172 39 H 13.435862 12.586771 11.608279 5.807401 3.477006 40 H 12.605252 11.143454 10.553905 4.837753 3.484087 41 H 10.138146 8.736105 8.110954 2.452608 5.640508 42 H 4.200331 2.485088 2.044691 4.786540 11.979554 43 H 4.005970 3.236945 2.078778 4.670592 11.946987 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690705 3.547420 2.562193 1.394286 17 C 4.415611 4.629455 4.677440 3.829810 2.393157 18 C 4.784369 5.403005 5.065818 4.356963 2.793209 19 C 4.652103 5.274683 4.383098 3.827459 2.389575 20 C 4.227515 4.443646 3.127817 2.572947 1.390452 21 C 5.578419 4.615336 2.512265 1.468149 2.417829 22 C 6.774729 5.536210 3.601771 2.560506 3.595280 23 C 8.823612 7.255581 5.675856 4.728207 5.817862 24 C 8.984564 7.655011 5.721400 4.781718 5.731451 25 C 10.335468 9.078746 7.037478 6.144286 6.998144 26 C 11.466121 10.066706 8.153622 7.278966 8.208670 27 C 12.719247 11.384038 9.385819 8.532778 9.397484 28 C 12.954594 11.803926 9.644325 8.811687 9.543398 29 C 11.970565 10.979511 8.725742 7.905506 8.529462 30 C 10.633705 9.609299 7.388186 6.536253 7.203784 31 C 14.321662 13.210481 11.014762 10.203595 10.893982 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231318 3.466332 3.773956 2.785536 2.171339 35 H 5.560193 6.352272 6.136979 5.434889 3.870758 36 H 5.824841 5.205248 2.914420 2.183648 2.663481 37 H 9.669678 7.991208 6.587493 5.672426 6.775508 38 H 11.460863 9.914767 8.191392 7.325383 8.349468 39 H 13.600363 12.179902 10.264054 9.420148 10.329782 40 H 12.338927 11.504158 9.175789 8.395579 8.896436 41 H 9.903641 9.042878 6.749737 5.919397 6.462387 42 H 3.734293 3.332945 1.083690 2.171626 2.845799 43 H 4.123939 2.792817 1.088665 2.146252 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540865 4.678722 4.977062 4.245045 2.979394 22 C 4.473133 5.648869 6.066920 5.449591 4.267795 23 C 6.404391 7.597900 8.193775 7.742218 6.632969 24 C 6.512300 7.602106 7.967318 7.351436 6.275403 25 C 7.810489 8.811164 9.054567 8.380786 7.380138 26 C 8.933400 9.970023 10.305909 9.699099 8.690968 27 C 10.152255 11.126018 11.370086 10.721754 9.768536 28 C 10.383741 11.256252 11.329566 10.592258 9.718119 29 C 9.440799 10.249304 10.208748 9.403361 8.569498 30 C 8.119845 8.985989 9.014757 8.225622 7.324370 31 C 11.740400 12.564754 12.575998 11.820907 10.998230 32 H 4.669357 4.760285 4.955136 4.908443 4.749287 33 H 4.030066 5.121705 6.053358 5.979612 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855440 3.892404 2.678684 37 H 7.255215 8.452229 9.126578 8.746884 7.656171 38 H 8.979792 10.084626 10.558503 10.036335 8.987225 39 H 11.034480 12.032205 12.335980 11.728374 10.764706 40 H 9.852315 10.562897 10.381853 9.516247 8.771438 41 H 7.449191 8.247550 8.163849 7.304143 6.439716 42 H 4.059242 5.010398 5.103120 4.174815 2.929769 43 H 4.390555 5.616324 6.103943 5.444444 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543469 1.468330 0.000000 26 C 6.016200 4.722809 3.012891 2.501913 1.397070 27 C 7.208571 5.974939 4.393444 3.767797 2.414685 28 C 7.398792 6.315916 5.202842 4.256126 2.788013 29 C 6.452579 5.530400 4.951990 3.747577 2.414446 30 C 5.090869 4.149330 3.778601 2.472138 1.397583 31 C 8.775984 7.727931 6.605951 5.684294 4.216197 32 H 6.481394 7.726614 9.834123 9.943755 11.270056 33 H 4.655811 5.336198 6.751304 7.325943 8.775349 34 H 3.866893 4.577502 6.214315 6.551394 7.915679 35 H 6.000134 7.045757 9.116625 8.856437 9.879524 36 H 1.080461 2.085984 4.456894 3.866956 4.915657 37 H 4.838148 3.485322 1.076911 2.222892 2.928427 38 H 6.198245 4.836658 2.707413 2.735019 2.157356 39 H 8.142841 6.863277 5.048408 4.641832 3.395250 40 H 6.929783 6.168643 5.893708 4.613159 3.395267 41 H 4.454847 3.753320 4.045628 2.656775 2.139391 42 H 2.697117 3.900240 6.114624 5.922908 7.112995 43 H 2.834314 3.580111 5.324607 5.508306 6.828117 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434856 13.667848 13.848539 12.817815 11.498631 33 H 9.651432 10.999965 11.537580 10.821925 9.449279 34 H 8.924828 10.199873 10.571813 9.741467 8.399769 35 H 11.126980 12.143334 12.047539 10.909873 9.772582 36 H 6.239831 7.305647 7.291442 6.199188 4.905422 37 H 2.879745 4.209579 5.252771 5.286088 4.298063 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309877 9.456451 9.568441 8.553141 7.270739 43 H 7.830535 9.082632 9.447196 8.639397 7.314593 31 32 33 34 35 31 C 0.000000 32 H 15.198834 0.000000 33 H 12.957046 4.151606 0.000000 34 H 11.955956 4.951196 3.554327 0.000000 35 H 13.249086 5.565052 7.021573 4.255030 0.000000 36 H 8.605685 6.627215 5.419553 4.505905 5.824229 37 H 6.583618 10.697559 7.382778 6.956966 10.032754 38 H 4.569309 12.464768 9.394179 8.842087 11.410232 39 H 2.663251 14.570146 11.730594 11.014760 13.110720 40 H 2.666898 13.131360 11.434342 10.253381 11.023387 41 H 4.587896 10.720759 8.992312 7.842369 8.908562 42 H 10.889335 4.572896 3.830743 4.513563 6.136944 43 H 10.822096 5.149072 2.785748 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592979 2.212056 0.000000 39 H 8.304553 4.654842 2.450001 0.000000 40 H 6.519836 6.306823 4.943204 4.287525 0.000000 41 H 4.093608 4.774368 4.283360 4.942904 2.477055 42 H 2.681772 7.088136 8.474816 10.385093 8.891400 43 H 3.388165 6.151128 7.777118 9.899440 9.171100 41 42 43 41 H 0.000000 42 H 6.533164 0.000000 43 H 6.798426 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371202 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7142838874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6790250934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000084 0.000048 -0.000027 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2766 94. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000053 -0.000000077 2 9 -0.000000669 0.000000969 0.000000262 3 9 0.000000570 -0.000000172 0.000000030 4 8 -0.000000654 -0.000000025 -0.000000130 5 1 -0.000000858 0.000000152 -0.000000064 6 7 -0.000001026 -0.000000552 -0.000000389 7 7 -0.000000242 -0.000000628 -0.000000266 8 7 -0.000000535 -0.000000615 -0.000000350 9 7 0.000000247 0.000000011 -0.000000050 10 7 0.000001512 0.000000294 0.000000287 11 6 -0.000000645 -0.000000564 -0.000000287 12 6 -0.000000891 -0.000000580 -0.000000319 13 6 -0.000000315 -0.000000621 -0.000000274 14 6 -0.000000192 -0.000000193 -0.000000133 15 6 -0.000000205 0.000000031 0.000000066 16 6 -0.000000478 0.000000450 0.000000067 17 6 -0.000000330 0.000000739 0.000000226 18 6 0.000000096 0.000000719 0.000000316 19 6 0.000000240 0.000000408 0.000000078 20 6 0.000000240 0.000000151 0.000000112 21 6 0.000000008 -0.000000095 -0.000000155 22 6 -0.000000138 -0.000000096 0.000000103 23 6 -0.000000364 -0.000000006 -0.000000092 24 6 0.000000125 0.000000002 0.000000061 25 6 0.000000364 0.000000105 0.000000078 26 6 0.000000241 0.000000072 0.000000066 27 6 0.000000507 0.000000106 0.000000122 28 6 0.000000977 0.000000173 0.000000173 29 6 0.000001146 0.000000236 0.000000208 30 6 0.000000841 0.000000135 0.000000142 31 6 0.000001224 0.000000312 0.000000437 32 1 -0.000000559 -0.000000565 -0.000000287 33 1 -0.000001161 -0.000000608 -0.000000383 34 1 -0.000000828 0.000000427 0.000000042 35 1 0.000000141 0.000000943 0.000000406 36 1 0.000000370 -0.000000125 0.000000009 37 1 -0.000000561 0.000000029 -0.000000080 38 1 -0.000000132 0.000000053 0.000000009 39 1 0.000000394 0.000000147 0.000000132 40 1 0.000001465 0.000000253 0.000000305 41 1 0.000000955 0.000000133 0.000000192 42 1 0.000000084 -0.000000710 -0.000000241 43 1 -0.000000384 -0.000000842 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000476 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 0.000000031 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= 1.05D-11 DEPred=-2.46D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00083 0.00410 0.00603 0.00753 0.01184 Eigenvalues --- 0.01232 0.01530 0.01611 0.01696 0.01841 Eigenvalues --- 0.01875 0.01908 0.02078 0.02117 0.02119 Eigenvalues --- 0.02125 0.02144 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02252 0.02257 0.02264 0.02301 Eigenvalues --- 0.02352 0.02395 0.02454 0.02479 0.02541 Eigenvalues --- 0.02569 0.02618 0.03540 0.04191 0.05515 Eigenvalues --- 0.05600 0.06309 0.06371 0.07007 0.07781 Eigenvalues --- 0.08082 0.08291 0.09359 0.12806 0.13335 Eigenvalues --- 0.15627 0.15773 0.15865 0.15961 0.15980 Eigenvalues --- 0.15998 0.16006 0.16012 0.16042 0.16119 Eigenvalues --- 0.16307 0.17036 0.20621 0.22030 0.22055 Eigenvalues --- 0.22821 0.22985 0.23420 0.23634 0.23808 Eigenvalues --- 0.23897 0.24559 0.24860 0.24913 0.25019 Eigenvalues --- 0.25329 0.25350 0.25860 0.26239 0.26528 Eigenvalues --- 0.27697 0.30645 0.32902 0.34429 0.34711 Eigenvalues --- 0.34957 0.35479 0.35519 0.35800 0.35871 Eigenvalues --- 0.35909 0.35943 0.35976 0.36084 0.36226 Eigenvalues --- 0.36430 0.36621 0.37508 0.38764 0.40169 Eigenvalues --- 0.40906 0.41508 0.42288 0.42623 0.43131 Eigenvalues --- 0.43812 0.44695 0.45482 0.46154 0.46420 Eigenvalues --- 0.47212 0.47299 0.47372 0.47987 0.49464 Eigenvalues --- 0.50610 0.51641 0.52293 0.52631 0.53593 Eigenvalues --- 0.53646 0.54546 0.55161 0.56855 0.59555 Eigenvalues --- 0.61998 0.68164 1.28867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.02215396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53657 0.46343 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R4 2.57530 0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.598220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229522 5.328495 7.763830 2 9 0 -0.197825 7.355251 1.466898 3 9 0 3.059966 10.104030 4.835245 4 8 0 2.796891 5.893055 5.092813 5 1 0 1.849045 5.717091 5.063908 6 7 0 4.816668 6.251630 1.482633 7 7 0 4.790280 8.247122 2.541873 8 7 0 4.713038 7.232793 3.431503 9 7 0 1.925693 7.700853 8.772244 10 7 0 -0.170287 9.202911 15.904723 11 6 0 4.854877 7.605705 1.393748 12 6 0 4.716539 6.055237 2.779320 13 6 0 4.480670 7.502118 4.824287 14 6 0 2.996150 7.285829 5.186105 15 6 0 2.089121 8.057263 4.171783 16 6 0 1.295019 7.348536 3.271149 17 6 0 0.562170 8.047821 2.329086 18 6 0 0.533571 9.442858 2.311029 19 6 0 1.361812 10.105890 3.179706 20 6 0 2.146572 9.442791 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261032 7.093778 7.631285 23 6 0 1.761904 5.489022 9.381824 24 6 0 1.653996 6.826240 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073418 6.442491 12.155701 27 6 0 0.703948 6.924038 13.397270 28 6 0 0.521514 8.297122 13.582490 29 6 0 0.714184 9.178104 12.514742 30 6 0 1.083287 8.686670 11.277178 31 6 0 0.139712 8.798048 14.864292 32 1 0 4.938622 8.132757 0.458308 33 1 0 4.646392 5.110367 3.289490 34 1 0 1.287023 6.270085 3.235115 35 1 0 -0.182599 9.943228 1.668747 36 1 0 2.664572 8.883027 6.637771 37 1 0 1.578529 4.616986 9.986526 38 1 0 1.218572 5.378695 12.031860 39 1 0 0.557800 6.246527 14.225659 40 1 0 0.572791 10.238822 12.662257 41 1 0 1.235002 9.356935 10.444250 42 1 0 4.766974 8.530559 5.010635 43 1 0 5.078312 6.830233 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046355 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134527 5.400648 4.152286 4.681672 7 N 6.507281 5.179980 3.420768 4.002815 4.627374 8 N 5.344461 5.290676 3.598213 2.868182 3.628299 9 N 2.595630 7.615567 4.749926 4.191102 4.206298 10 N 9.329754 14.555597 11.566325 11.690025 11.565116 11 C 7.256453 5.059434 4.615976 4.566351 5.106071 12 C 5.617717 5.250092 4.833610 3.010582 3.681876 13 C 4.293393 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486472 17 C 6.301685 1.341870 4.092409 4.156342 3.816753 18 C 7.038272 2.367615 3.632009 5.045992 4.815616 19 C 6.677621 3.596136 2.371612 4.844317 4.800956 20 C 5.529831 4.077981 1.362789 3.750971 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666631 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364772 6.607166 4.430582 4.324813 24 C 2.555267 8.506514 6.074565 4.887739 4.821973 25 C 3.985263 9.725382 7.072182 6.342840 6.253404 26 C 4.676119 10.802764 8.422726 7.290859 7.170867 27 C 6.050519 11.972173 9.432468 8.625969 8.497817 28 C 6.751802 12.173420 9.285631 9.112161 8.999174 29 C 6.299754 11.234297 8.082989 8.379394 8.293458 30 C 4.993477 9.982761 6.885831 6.999078 6.928889 31 C 8.174451 13.479086 10.526882 10.534770 10.414492 32 H 8.280928 5.291962 5.154885 5.575116 6.049172 33 H 5.090045 5.641612 5.462854 2.699117 3.367763 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104535 2.212755 3.368135 3.628399 37 H 2.422893 9.123464 7.670593 5.202036 5.051294 38 H 4.386413 10.841190 8.804022 7.134846 7.004596 39 H 6.737408 12.829116 10.455670 9.409960 9.267432 40 H 7.130964 11.586410 8.213788 9.007152 8.933632 41 H 4.939843 9.308737 5.945551 6.563218 6.524844 42 H 4.926658 6.211976 2.328186 3.293085 4.053733 43 H 3.972472 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542730 14.285885 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420807 1.437490 4.706779 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160524 2.848281 4.617140 12.003304 16 C 4.099269 3.681868 3.423735 5.548326 12.852743 17 C 4.695054 4.238149 4.371418 6.594988 13.644363 18 C 5.405099 4.427487 4.858785 6.835195 13.614019 19 C 5.447147 3.951740 4.421403 6.113809 12.848687 20 C 4.899709 3.279306 3.446514 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867040 2.300133 7.750777 24 C 8.872646 7.990541 7.034087 1.341539 6.842957 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312061 10.464103 9.485939 3.709128 4.818909 27 C 12.622408 11.674259 10.746378 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128564 10.813853 10.113372 4.201942 3.503552 30 C 10.761072 9.499503 8.766040 2.820670 4.822045 31 C 14.402325 13.182311 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304536 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940802 4.081919 3.564120 5.754546 13.086031 35 H 6.217331 5.326223 5.866944 7.741629 14.255217 36 H 6.175047 4.658260 4.147244 2.549403 9.696141 37 H 9.245204 8.883473 7.722429 3.332453 7.688571 38 H 11.180094 10.537782 9.466526 4.064177 5.617172 39 H 13.435873 12.586784 11.608295 5.807403 3.477006 40 H 12.605244 11.143440 10.553893 4.837750 3.484087 41 H 10.138137 8.736089 8.110939 2.452604 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979556 43 H 4.005970 3.236946 2.078778 4.670598 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540365 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675860 4.728207 5.817857 24 C 8.984565 7.655015 5.721404 4.781718 5.731446 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466129 10.066718 8.153638 7.278969 8.208659 27 C 12.719254 11.384049 9.385833 8.532779 9.397474 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970559 10.979507 8.725735 7.905504 8.529461 30 C 10.633699 9.609295 7.388178 6.536251 7.203783 31 C 14.321662 13.210484 11.014765 10.203595 10.893975 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824840 5.205247 2.914420 2.183647 2.663480 37 H 9.669680 7.991213 6.587497 5.672426 6.775503 38 H 11.460878 9.914786 8.191418 7.325388 8.349455 39 H 13.600374 12.179917 10.264074 9.420151 10.329769 40 H 12.338916 11.504150 9.175774 8.395575 8.896437 41 H 9.903630 9.042868 6.749718 5.919393 6.462392 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245043 2.979392 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404383 7.597890 8.193764 7.742210 6.632965 24 C 6.512291 7.602095 7.967306 7.351427 6.275398 25 C 7.810480 8.811152 9.054553 8.380775 7.380132 26 C 8.933380 9.969996 10.305882 9.699080 8.690958 27 C 10.152236 11.125992 11.370059 10.721735 9.768526 28 C 10.383731 11.256238 11.329550 10.592246 9.718112 29 C 9.440799 10.249304 10.208745 9.403357 8.569494 30 C 8.119848 8.985991 9.014757 8.225620 7.324368 31 C 11.740391 12.564740 12.575982 11.820894 10.998223 32 H 4.669360 4.760289 4.955140 4.908445 4.749286 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855438 3.892402 2.678683 37 H 7.255207 8.452218 9.126567 8.746876 7.656166 38 H 8.979765 10.084589 10.558467 10.036311 8.987214 39 H 11.034455 12.032170 12.335945 11.728350 10.764694 40 H 9.852323 10.562907 10.381860 9.516249 8.771437 41 H 7.449204 8.247567 8.163864 7.304151 6.439718 42 H 4.059244 5.010400 5.103123 4.174818 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722810 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767797 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684294 4.216198 32 H 6.481393 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751310 7.325948 8.775355 34 H 3.866891 4.577497 6.214307 6.551387 7.915670 35 H 6.000130 7.045748 9.116611 8.856423 9.879506 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198251 4.836661 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454841 3.753317 4.045630 2.656775 2.139391 42 H 2.697118 3.900243 6.114629 5.922913 7.112999 43 H 2.834316 3.580116 5.324616 5.508314 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667853 13.848538 12.817809 11.498625 33 H 9.651445 10.999977 11.537585 10.821923 9.449276 34 H 8.924809 10.199855 10.571805 9.741469 8.399772 35 H 11.126946 12.143300 12.047519 10.909869 9.772581 36 H 6.239835 7.305650 7.291441 6.199184 4.905417 37 H 2.879744 4.209580 5.252774 5.286093 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309895 9.456466 9.568444 8.553131 7.270728 43 H 7.830560 9.082654 9.447204 8.639390 7.314584 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955948 4.951199 3.554330 0.000000 35 H 13.249065 5.565059 7.021575 4.255030 0.000000 36 H 8.605684 6.627214 5.419553 4.505904 5.824226 37 H 6.583622 10.697560 7.382783 6.956958 10.032740 38 H 4.569308 12.464780 9.394200 8.842059 11.410187 39 H 2.663251 14.570155 11.730611 11.014735 13.110676 40 H 2.666898 13.131350 11.434335 10.253390 11.023395 41 H 4.587896 10.720748 8.992303 7.842384 8.908579 42 H 10.889337 4.572897 3.830743 4.513565 6.136947 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592986 2.212050 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519828 6.306829 4.943204 4.287525 0.000000 41 H 4.093598 4.774374 4.283360 4.942904 2.477055 42 H 2.681771 7.088140 8.474846 10.385115 8.891381 43 H 3.388165 6.151135 7.777158 9.899471 9.171083 41 42 43 41 H 0.000000 42 H 6.533138 0.000000 43 H 6.798402 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144453304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791865379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2471 2413. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000596 -0.000000078 -0.000000106 2 9 -0.000000659 0.000000992 0.000000287 3 9 0.000000594 -0.000000130 0.000000064 4 8 -0.000000724 -0.000000087 -0.000000137 5 1 -0.000000785 0.000000169 -0.000000057 6 7 -0.000001019 -0.000000572 -0.000000373 7 7 -0.000000290 -0.000000637 -0.000000246 8 7 -0.000000485 -0.000000597 -0.000000285 9 7 0.000000237 0.000000017 0.000000039 10 7 0.000001511 0.000000294 0.000000301 11 6 -0.000000617 -0.000000567 -0.000000317 12 6 -0.000000938 -0.000000578 -0.000000341 13 6 -0.000000256 -0.000000623 -0.000000308 14 6 -0.000000293 -0.000000171 -0.000000121 15 6 -0.000000176 0.000000101 -0.000000005 16 6 -0.000000490 0.000000441 0.000000076 17 6 -0.000000366 0.000000769 0.000000208 18 6 0.000000048 0.000000668 0.000000283 19 6 0.000000284 0.000000381 0.000000126 20 6 0.000000212 0.000000100 0.000000067 21 6 0.000000040 -0.000000134 -0.000000029 22 6 -0.000000074 -0.000000078 -0.000000018 23 6 -0.000000369 -0.000000024 -0.000000040 24 6 0.000000105 0.000000038 -0.000000042 25 6 0.000000382 0.000000076 0.000000098 26 6 0.000000231 0.000000081 0.000000105 27 6 0.000000528 0.000000126 0.000000129 28 6 0.000000967 0.000000189 0.000000206 29 6 0.000001115 0.000000206 0.000000222 30 6 0.000000825 0.000000166 0.000000160 31 6 0.000001242 0.000000294 0.000000364 32 1 -0.000000557 -0.000000558 -0.000000285 33 1 -0.000001161 -0.000000605 -0.000000390 34 1 -0.000000812 0.000000443 0.000000037 35 1 0.000000170 0.000000940 0.000000390 36 1 0.000000363 -0.000000129 0.000000001 37 1 -0.000000567 0.000000038 -0.000000067 38 1 -0.000000104 0.000000056 0.000000003 39 1 0.000000407 0.000000164 0.000000120 40 1 0.000001457 0.000000234 0.000000301 41 1 0.000000941 0.000000125 0.000000179 42 1 0.000000079 -0.000000711 -0.000000243 43 1 -0.000000401 -0.000000828 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000475 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 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= -3.96D-11 DEPred=-1.60D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00101 0.00390 0.00603 0.00746 0.01182 Eigenvalues --- 0.01230 0.01528 0.01609 0.01695 0.01841 Eigenvalues --- 0.01874 0.01894 0.02078 0.02109 0.02119 Eigenvalues --- 0.02123 0.02133 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02251 0.02257 0.02262 0.02300 Eigenvalues --- 0.02352 0.02393 0.02450 0.02478 0.02541 Eigenvalues --- 0.02569 0.02618 0.03543 0.04181 0.05515 Eigenvalues --- 0.05598 0.06284 0.06349 0.06994 0.07771 Eigenvalues --- 0.08079 0.08290 0.09355 0.12803 0.13336 Eigenvalues --- 0.15588 0.15765 0.15861 0.15959 0.15977 Eigenvalues --- 0.15998 0.16006 0.16012 0.16039 0.16119 Eigenvalues --- 0.16270 0.16989 0.20546 0.21998 0.22051 Eigenvalues --- 0.22811 0.22982 0.23406 0.23633 0.23816 Eigenvalues --- 0.23892 0.24549 0.24857 0.24914 0.25019 Eigenvalues --- 0.25310 0.25348 0.25858 0.26234 0.26541 Eigenvalues --- 0.27698 0.30600 0.32897 0.34427 0.34689 Eigenvalues --- 0.34957 0.35479 0.35518 0.35800 0.35871 Eigenvalues --- 0.35910 0.35943 0.35976 0.36086 0.36225 Eigenvalues --- 0.36427 0.36619 0.37470 0.38733 0.40156 Eigenvalues --- 0.40888 0.41499 0.42272 0.42613 0.43120 Eigenvalues --- 0.43784 0.44701 0.45470 0.46155 0.46417 Eigenvalues --- 0.47209 0.47294 0.47371 0.48005 0.49431 Eigenvalues --- 0.50595 0.51637 0.52297 0.52628 0.53538 Eigenvalues --- 0.53638 0.54545 0.55168 0.56856 0.59599 Eigenvalues --- 0.61940 0.68087 1.28869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.38066641D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00589014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12899 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 0.00000 -0.00000 -0.00000 0.00419 D9 3.13883 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-3.04281 -0.00000 0.00000 -0.00001 -0.00001 -3.04281 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.556309D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229523 5.328495 7.763831 2 9 0 -0.197825 7.355248 1.466899 3 9 0 3.059964 10.104030 4.835245 4 8 0 2.796892 5.893055 5.092813 5 1 0 1.849047 5.717090 5.063908 6 7 0 4.816668 6.251631 1.482632 7 7 0 4.790279 8.247123 2.541872 8 7 0 4.713038 7.232795 3.431503 9 7 0 1.925694 7.700853 8.772244 10 7 0 -0.170287 9.202912 15.904722 11 6 0 4.854876 7.605706 1.393748 12 6 0 4.716540 6.055239 2.779320 13 6 0 4.480671 7.502120 4.824287 14 6 0 2.996151 7.285829 5.186105 15 6 0 2.089121 8.057262 4.171783 16 6 0 1.295019 7.348535 3.271150 17 6 0 0.562170 8.047819 2.329087 18 6 0 0.533569 9.442856 2.311030 19 6 0 1.361809 10.105889 3.179706 20 6 0 2.146570 9.442790 4.069955 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261033 7.093777 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073412 6.442490 12.155700 27 6 0 0.703941 6.924038 13.397269 28 6 0 0.521514 8.297122 13.582490 29 6 0 0.714190 9.178105 12.514743 30 6 0 1.083292 8.686671 11.277179 31 6 0 0.139712 8.798048 14.864292 32 1 0 4.938621 8.132759 0.458308 33 1 0 4.646394 5.110368 3.289490 34 1 0 1.287025 6.270083 3.235115 35 1 0 -0.182602 9.943225 1.668749 36 1 0 2.664573 8.883026 6.637771 37 1 0 1.578531 4.616985 9.986526 38 1 0 1.218560 5.378694 12.031858 39 1 0 0.557789 6.246527 14.225656 40 1 0 0.572802 10.238823 12.662259 41 1 0 1.235012 9.356936 10.444252 42 1 0 4.766974 8.530560 5.010634 43 1 0 5.078313 6.830235 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451037 4.556737 0.964474 0.000000 6 N 6.855578 5.134527 5.400648 4.152286 4.681671 7 N 6.507282 5.179980 3.420768 4.002815 4.627373 8 N 5.344461 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749926 4.191102 4.206299 10 N 9.329754 14.555596 11.566324 11.690025 11.565116 11 C 7.256454 5.059434 4.615976 4.566351 5.106071 12 C 5.617718 5.250091 4.833610 3.010582 3.681875 13 C 4.293394 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486472 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815616 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666631 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364771 6.607166 4.430582 4.324813 24 C 2.555267 8.506513 6.074565 4.887739 4.821973 25 C 3.985263 9.725381 7.072181 6.342841 6.253404 26 C 4.676119 10.802761 8.422726 7.290859 7.170866 27 C 6.050519 11.972170 9.432467 8.625970 8.497817 28 C 6.751803 12.173419 9.285630 9.112162 8.999174 29 C 6.299754 11.234298 8.082987 8.379394 8.293459 30 C 4.993477 9.982763 6.885830 6.999078 6.928891 31 C 8.174452 13.479085 10.526881 10.534770 10.414492 32 H 8.280928 5.291962 5.154885 5.575116 6.049172 33 H 5.090046 5.641612 5.462855 2.699117 3.367762 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104535 2.212755 3.368135 3.628399 37 H 2.422893 9.123463 7.670593 5.202036 5.051294 38 H 4.386414 10.841185 8.804022 7.134847 7.004595 39 H 6.737408 12.829112 10.455670 9.409960 9.267431 40 H 7.130964 11.586413 8.213786 9.007152 8.933633 41 H 4.939843 9.308741 5.945549 6.563218 6.524846 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285885 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354969 13 C 3.583751 2.420807 1.437490 4.706780 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160525 2.848281 4.617140 12.003303 16 C 4.099269 3.681868 3.423735 5.548326 12.852743 17 C 4.695054 4.238149 4.371418 6.594988 13.644362 18 C 5.405099 4.427488 4.858785 6.835194 13.614017 19 C 5.447147 3.951740 4.421404 6.113808 12.848686 20 C 4.899710 3.279307 3.446514 5.019428 12.061803 21 C 5.695306 4.533492 3.754650 2.374723 9.904250 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285449 8.391415 2.432634 5.374862 26 C 11.312062 10.464104 9.485941 3.709128 4.818909 27 C 12.622409 11.674260 10.746380 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128563 10.813852 10.113371 4.201942 3.503552 30 C 10.761071 9.499502 8.766039 2.820669 4.822046 31 C 14.402325 13.182311 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304536 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940801 4.081919 3.564120 5.754546 13.086031 35 H 6.217331 5.326223 5.866944 7.741628 14.255215 36 H 6.175047 4.658260 4.147244 2.549403 9.696141 37 H 9.245204 8.883473 7.722430 3.332453 7.688572 38 H 11.180097 10.537784 9.466529 4.064178 5.617172 39 H 13.435875 12.586786 11.608297 5.807403 3.477006 40 H 12.605243 11.143438 10.553891 4.837750 3.484087 41 H 10.138136 8.736087 8.110936 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979556 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629457 4.677442 3.829810 2.393157 18 C 4.784373 5.403008 5.065820 4.356963 2.793209 19 C 4.652105 5.274684 4.383099 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601774 2.560506 3.595276 23 C 8.823616 7.255587 5.675861 4.728207 5.817857 24 C 8.984566 7.655015 5.721405 4.781718 5.731446 25 C 10.335470 9.078751 7.037483 6.144286 6.998138 26 C 11.466131 10.066720 8.153640 7.278969 8.208658 27 C 12.719255 11.384050 9.385834 8.532780 9.397473 28 C 12.954594 11.803930 9.644329 8.811686 9.543391 29 C 11.970558 10.979507 8.725734 7.905504 8.529461 30 C 10.633698 9.609294 7.388177 6.536250 7.203783 31 C 14.321662 13.210485 11.014765 10.203595 10.893975 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231322 3.466335 3.773958 2.785537 2.171339 35 H 5.560199 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914420 2.183647 2.663480 37 H 9.669681 7.991214 6.587498 5.672426 6.775503 38 H 11.460880 9.914789 8.191422 7.325389 8.349454 39 H 13.600375 12.179919 10.264077 9.420151 10.329768 40 H 12.338914 11.504148 9.175772 8.395574 8.896438 41 H 9.903628 9.042866 6.749715 5.919392 6.462392 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404382 7.597889 8.193763 7.742209 6.632964 24 C 6.512291 7.602094 7.967305 7.351426 6.275398 25 C 7.810479 8.811151 9.054552 8.380774 7.380132 26 C 8.933378 9.969993 10.305879 9.699078 8.690957 27 C 10.152234 11.125989 11.370056 10.721732 9.768525 28 C 10.383730 11.256237 11.329548 10.592244 9.718111 29 C 9.440800 10.249305 10.208746 9.403356 8.569494 30 C 8.119849 8.985992 9.014757 8.225620 7.324368 31 C 11.740390 12.564739 12.575980 11.820893 10.998222 32 H 4.669360 4.760289 4.955140 4.908445 4.749286 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855438 3.892402 2.678683 37 H 7.255206 8.452218 9.126566 8.746875 7.656166 38 H 8.979762 10.084585 10.558462 10.036308 8.987212 39 H 11.034453 12.032167 12.335941 11.728348 10.764692 40 H 9.852324 10.562909 10.381861 9.516249 8.771437 41 H 7.449206 8.247570 8.163866 7.304152 6.439718 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012891 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414447 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751311 7.325949 8.775355 34 H 3.866891 4.577497 6.214307 6.551386 7.915670 35 H 6.000130 7.045747 9.116610 8.856421 9.879504 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753317 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922914 7.113000 43 H 2.834316 3.580116 5.324617 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667854 13.848538 12.817808 11.498624 33 H 9.651447 10.999978 11.537586 10.821923 9.449276 34 H 8.924807 10.199854 10.571805 9.741470 8.399774 35 H 11.126943 12.143296 12.047517 10.909869 9.772582 36 H 6.239835 7.305650 7.291441 6.199183 4.905417 37 H 2.879745 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309897 9.456468 9.568444 8.553129 7.270727 43 H 7.830563 9.082657 9.447204 8.639389 7.314583 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955948 4.951199 3.554329 0.000000 35 H 13.249063 5.565059 7.021575 4.255030 0.000000 36 H 8.605683 6.627214 5.419553 4.505905 5.824226 37 H 6.583623 10.697561 7.382784 6.956958 10.032739 38 H 4.569308 12.464782 9.394203 8.842056 11.410182 39 H 2.663251 14.570156 11.730613 11.014733 13.110671 40 H 2.666899 13.131348 11.434334 10.253392 11.023397 41 H 4.587896 10.720746 8.992301 7.842386 8.908582 42 H 10.889337 4.572897 3.830743 4.513565 6.136948 43 H 10.822105 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519827 6.306830 4.943204 4.287525 0.000000 41 H 4.093596 4.774374 4.283360 4.942904 2.477055 42 H 2.681771 7.088140 8.474850 10.385118 8.891378 43 H 3.388165 6.151136 7.777163 9.899475 9.171080 41 42 43 41 H 0.000000 42 H 6.533135 0.000000 43 H 6.798398 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144236954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791649037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3186 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000545 -0.000000121 -0.000000258 2 9 -0.000000630 0.000001037 0.000000335 3 9 0.000000539 -0.000000204 -0.000000007 4 8 -0.000000664 -0.000000104 -0.000000153 5 1 -0.000000832 0.000000180 -0.000000039 6 7 -0.000001023 -0.000000549 -0.000000354 7 7 -0.000000297 -0.000000612 -0.000000281 8 7 -0.000000488 -0.000000590 -0.000000309 9 7 0.000000214 0.000000196 0.000000131 10 7 0.000001496 0.000000315 0.000000350 11 6 -0.000000614 -0.000000564 -0.000000296 12 6 -0.000000936 -0.000000607 -0.000000356 13 6 -0.000000274 -0.000000617 -0.000000331 14 6 -0.000000237 -0.000000241 -0.000000289 15 6 -0.000000232 0.000000304 -0.000000052 16 6 -0.000000553 0.000000401 0.000000029 17 6 -0.000000322 0.000000889 0.000000205 18 6 0.000000236 0.000001028 0.000000481 19 6 0.000000281 -0.000000544 0.000000143 20 6 0.000000062 0.000000514 -0.000000099 21 6 0.000000102 -0.000000065 -0.000000172 22 6 -0.000000114 -0.000000206 0.000000007 23 6 -0.000000402 -0.000000015 0.000000079 24 6 0.000000072 -0.000000062 0.000000094 25 6 0.000000387 0.000000080 0.000000077 26 6 0.000000238 0.000000091 0.000000076 27 6 0.000000541 0.000000040 0.000000121 28 6 0.000000976 0.000000184 0.000000172 29 6 0.000001124 0.000000265 0.000000160 30 6 0.000000832 0.000000138 0.000000150 31 6 0.000001214 0.000000328 0.000000454 32 1 -0.000000557 -0.000000571 -0.000000261 33 1 -0.000001162 -0.000000613 -0.000000385 34 1 -0.000000804 0.000000429 0.000000048 35 1 0.000000209 0.000000869 0.000000445 36 1 0.000000359 -0.000000021 0.000000027 37 1 -0.000000583 -0.000000028 -0.000000026 38 1 -0.000000093 0.000000023 0.000000000 39 1 0.000000404 0.000000147 0.000000160 40 1 0.000001443 0.000000268 0.000000315 41 1 0.000000939 0.000000149 0.000000152 42 1 0.000000072 -0.000000683 -0.000000230 43 1 -0.000000379 -0.000000858 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000080 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00104 0.00395 0.00604 0.00743 0.01182 Eigenvalues --- 0.01231 0.01527 0.01610 0.01694 0.01841 Eigenvalues --- 0.01874 0.01890 0.02078 0.02110 0.02119 Eigenvalues --- 0.02123 0.02133 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02251 0.02257 0.02262 0.02300 Eigenvalues --- 0.02351 0.02390 0.02447 0.02478 0.02541 Eigenvalues --- 0.02570 0.02619 0.03551 0.04174 0.05514 Eigenvalues --- 0.05597 0.06284 0.06344 0.06987 0.07759 Eigenvalues --- 0.08079 0.08292 0.09351 0.12799 0.13377 Eigenvalues --- 0.15569 0.15758 0.15861 0.15960 0.15978 Eigenvalues --- 0.15998 0.16006 0.16012 0.16039 0.16120 Eigenvalues --- 0.16274 0.17008 0.20563 0.21969 0.22049 Eigenvalues --- 0.22811 0.22981 0.23418 0.23634 0.23820 Eigenvalues --- 0.23894 0.24536 0.24853 0.24914 0.25016 Eigenvalues --- 0.25307 0.25344 0.25858 0.26226 0.26551 Eigenvalues --- 0.27699 0.30559 0.32902 0.34420 0.34695 Eigenvalues --- 0.34956 0.35481 0.35540 0.35800 0.35872 Eigenvalues --- 0.35910 0.35942 0.35977 0.36088 0.36224 Eigenvalues --- 0.36427 0.36614 0.37451 0.38704 0.40122 Eigenvalues --- 0.40914 0.41489 0.42264 0.42626 0.43126 Eigenvalues --- 0.43819 0.44736 0.45464 0.46157 0.46412 Eigenvalues --- 0.47213 0.47317 0.47365 0.48012 0.49424 Eigenvalues --- 0.50653 0.51655 0.52290 0.52651 0.53560 Eigenvalues --- 0.53664 0.54541 0.55267 0.56865 0.59628 Eigenvalues --- 0.61912 0.68114 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.66189871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03873327D-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 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10615 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 -0.00000 0.00000 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2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79896 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26449 D8 0.00419 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-2.735075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229521 5.328494 7.763831 2 9 0 -0.197825 7.355255 1.466897 3 9 0 3.059969 10.104030 4.835245 4 8 0 2.796889 5.893055 5.092812 5 1 0 1.849043 5.717091 5.063909 6 7 0 4.816664 6.251629 1.482632 7 7 0 4.790280 8.247121 2.541873 8 7 0 4.713038 7.232792 3.431503 9 7 0 1.925694 7.700852 8.772245 10 7 0 -0.170289 9.202913 15.904723 11 6 0 4.854875 7.605704 1.393748 12 6 0 4.716537 6.055236 2.779319 13 6 0 4.480671 7.502116 4.824287 14 6 0 2.996150 7.285829 5.186105 15 6 0 2.089122 8.057264 4.171783 16 6 0 1.295019 7.348538 3.271149 17 6 0 0.562172 8.047824 2.329086 18 6 0 0.533574 9.442861 2.311028 19 6 0 1.361815 10.105890 3.179705 20 6 0 2.146575 9.442792 4.069955 21 6 0 2.645192 7.810111 6.511781 22 6 0 2.261032 7.093777 7.631286 23 6 0 1.761903 5.489021 9.381825 24 6 0 1.653996 6.826238 9.752529 25 6 0 1.265334 7.314880 11.081501 26 6 0 1.073425 6.442491 12.155704 27 6 0 0.703954 6.924039 13.397273 28 6 0 0.521513 8.297122 13.582490 29 6 0 0.714176 9.178104 12.514740 30 6 0 1.083279 8.686669 11.277176 31 6 0 0.139711 8.798049 14.864292 32 1 0 4.938620 8.132757 0.458308 33 1 0 4.646390 5.110365 3.289489 34 1 0 1.287023 6.270087 3.235114 35 1 0 -0.182595 9.943232 1.668747 36 1 0 2.664574 8.883026 6.637771 37 1 0 1.578527 4.616984 9.986526 38 1 0 1.218585 5.378696 12.031865 39 1 0 0.557812 6.246529 14.225663 40 1 0 0.572777 10.238821 12.662252 41 1 0 1.234989 9.356933 10.444246 42 1 0 4.766976 8.530556 5.010635 43 1 0 5.078312 6.830230 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046356 0.000000 3 F 5.663215 5.432748 0.000000 4 O 2.788364 4.924795 4.227040 0.000000 5 H 2.754151 4.451038 4.556738 0.964474 0.000000 6 N 6.855578 5.134524 5.400647 4.152285 4.681672 7 N 6.507282 5.179979 3.420766 4.002815 4.627374 8 N 5.344461 5.290675 3.598213 2.868182 3.628300 9 N 2.595630 7.615568 4.749928 4.191102 4.206297 10 N 9.329755 14.555597 11.566327 11.690026 11.565115 11 C 7.256454 5.059431 4.615974 4.566350 5.106071 12 C 5.617718 5.250090 4.833609 3.010581 3.681876 13 C 4.293394 5.760378 2.964535 2.344420 3.188918 14 C 3.326192 4.902938 2.840675 1.410046 1.947235 15 C 4.513170 3.611004 2.360504 2.456223 2.515936 16 C 5.013787 2.341784 3.626869 2.773536 2.486474 17 C 6.301687 1.341870 4.092409 4.156342 3.816754 18 C 7.038274 2.367614 3.632009 5.045992 4.815617 19 C 6.677622 3.596134 2.371612 4.844316 4.800955 20 C 5.529833 4.077981 1.362789 3.750971 3.867469 21 C 2.810487 5.808656 2.871390 2.389893 2.666630 22 C 1.770532 6.641840 4.185424 2.858798 2.942180 23 C 1.691845 8.364774 6.607169 4.430583 4.324813 24 C 2.555267 8.506515 6.074567 4.887740 4.821972 25 C 3.985263 9.725383 7.072184 6.342841 6.253403 26 C 4.676120 10.802768 8.422728 7.290861 7.170867 27 C 6.050520 11.972177 9.432469 8.625971 8.497818 28 C 6.751803 12.173420 9.285633 9.112163 8.999173 29 C 6.299755 11.234293 8.082990 8.379394 8.293456 30 C 4.993477 9.982758 6.885833 6.999078 6.928887 31 C 8.174452 13.479087 10.526884 10.534771 10.414491 32 H 8.280928 5.291958 5.154883 5.575115 6.049172 33 H 5.090046 5.641612 5.462855 2.699117 3.367764 34 H 4.720612 2.551265 4.516955 2.423405 1.991523 35 H 8.016493 2.595881 4.535062 6.083214 5.789209 36 H 3.753928 6.104535 2.212757 3.368135 3.628398 37 H 2.422894 9.123466 7.670596 5.202038 5.051294 38 H 4.386415 10.841197 8.804023 7.134849 7.004599 39 H 6.737409 12.829122 10.455672 9.409962 9.267434 40 H 7.130964 11.586404 8.213790 9.007152 8.933628 41 H 4.939842 9.308730 5.945553 6.563218 6.524840 42 H 4.926658 6.211977 2.328187 3.293085 4.053733 43 H 3.972472 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542731 14.285886 13.539182 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439292 12 C 1.315292 2.205942 1.346103 6.812637 14.354970 13 C 3.583750 2.420806 1.437490 4.706780 12.136729 14 C 4.254357 3.336907 2.455431 3.765438 11.339767 15 C 4.234541 3.160523 2.848281 4.617141 12.003305 16 C 4.099267 3.681867 3.423735 5.548327 12.852743 17 C 4.695051 4.238147 4.371418 6.594989 13.644363 18 C 5.405096 4.427485 4.858785 6.835196 13.614019 19 C 5.447143 3.951737 4.421401 6.113810 12.848688 20 C 4.899708 3.279305 3.446513 5.019430 12.061805 21 C 5.695305 4.533492 3.754650 2.374724 9.904251 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750778 24 C 8.872646 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432635 5.374863 26 C 11.312061 10.464103 9.485939 3.709128 4.818910 27 C 12.622408 11.674259 10.746379 4.846336 3.499267 28 C 13.001497 11.837234 11.033776 5.046357 2.586853 29 C 12.128564 10.813854 10.113374 4.201942 3.503552 30 C 10.761072 9.499504 8.766042 2.820670 4.822046 31 C 14.402325 13.182311 12.412655 6.442563 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304536 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940800 4.081918 3.564120 5.754547 13.086031 35 H 6.217328 5.326221 5.866943 7.741630 14.255217 36 H 6.175047 4.658260 4.147244 2.549403 9.696141 37 H 9.245205 8.883474 7.722431 3.332453 7.688572 38 H 11.180095 10.537781 9.466525 4.064177 5.617172 39 H 13.435874 12.586784 11.608295 5.807403 3.477007 40 H 12.605245 11.143441 10.553895 4.837750 3.484088 41 H 10.138138 8.736091 8.110941 2.452604 5.640508 42 H 4.200332 2.485089 2.044691 4.786544 11.979557 43 H 4.005970 3.236946 2.078778 4.670599 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540366 1.564181 0.000000 16 C 4.032783 3.690706 3.547422 2.562193 1.394286 17 C 4.415611 4.629456 4.677442 3.829810 2.393157 18 C 4.784369 5.403006 5.065820 4.356964 2.793209 19 C 4.652100 5.274681 4.383098 3.827458 2.389574 20 C 4.227512 4.443645 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417828 22 C 6.774730 5.536213 3.601775 2.560506 3.595278 23 C 8.823616 7.255587 5.675862 4.728208 5.817859 24 C 8.984566 7.655016 5.721405 4.781719 5.731448 25 C 10.335470 9.078751 7.037483 6.144287 6.998140 26 C 11.466129 10.066719 8.153638 7.278970 8.208662 27 C 12.719254 11.384050 9.385833 8.532780 9.397476 28 C 12.954595 11.803931 9.644329 8.811687 9.543393 29 C 11.970559 10.979509 8.725737 7.905505 8.529460 30 C 10.633700 9.609296 7.388181 6.536251 7.203782 31 C 14.321662 13.210486 11.014766 10.203596 10.893976 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231320 3.466335 3.773957 2.785536 2.171339 35 H 5.560195 6.352274 6.136980 5.434889 3.870757 36 H 5.824839 5.205248 2.914420 2.183648 2.663480 37 H 9.669681 7.991214 6.587499 5.672427 6.775505 38 H 11.460877 9.914786 8.191417 7.325390 8.349459 39 H 13.600374 12.179917 10.264074 9.420152 10.329772 40 H 12.338916 11.504151 9.175777 8.395575 8.896436 41 H 9.903630 9.042869 6.749721 5.919393 6.462389 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759676 2.366140 1.371201 0.000000 20 C 2.397736 2.736219 2.386544 1.359445 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979393 22 C 4.473129 5.648864 6.066914 5.449586 4.267793 23 C 6.404385 7.597892 8.193766 7.742212 6.632967 24 C 6.512293 7.602096 7.967308 7.351429 6.275400 25 C 7.810481 8.811153 9.054555 8.380777 7.380134 26 C 8.933383 9.970000 10.305886 9.699083 8.690961 27 C 10.152238 11.125995 11.370062 10.721737 9.768528 28 C 10.383732 11.256239 11.329551 10.592247 9.718113 29 C 9.440798 10.249302 10.208743 9.403356 8.569494 30 C 8.119846 8.985989 9.014755 8.225619 7.324368 31 C 11.740391 12.564741 12.575983 11.820895 10.998223 32 H 4.669357 4.760285 4.955136 4.908440 4.749284 33 H 4.030067 5.121707 6.053359 5.979611 5.062423 34 H 1.079083 2.122886 3.389412 3.836932 3.391437 35 H 3.388727 2.140864 1.084341 2.166715 3.382495 36 H 3.945184 4.866460 4.855438 3.892403 2.678683 37 H 7.255209 8.452221 9.126570 8.746877 7.656169 38 H 8.979770 10.084595 10.558473 10.036315 8.987217 39 H 11.034459 12.032175 12.335950 11.728354 10.764696 40 H 9.852319 10.562903 10.381856 9.516247 8.771436 41 H 7.449200 8.247562 8.163859 7.304148 6.439717 42 H 4.059244 5.010400 5.103123 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444444 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799125 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012891 2.501914 1.397070 27 C 7.208573 5.974940 4.393445 3.767798 2.414685 28 C 7.398792 6.315916 5.202844 4.256127 2.788013 29 C 6.452576 5.530398 4.951992 3.747578 2.414447 30 C 5.090866 4.149328 3.778603 2.472138 1.397583 31 C 8.775984 7.727932 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751311 7.325950 8.775356 34 H 3.866891 4.577498 6.214308 6.551387 7.915671 35 H 6.000130 7.045749 9.116614 8.856424 9.879507 36 H 1.080461 2.085984 4.456895 3.866958 4.915657 37 H 4.838149 3.485322 1.076911 2.222893 2.928430 38 H 6.198251 4.836662 2.707412 2.735020 2.157357 39 H 8.142845 6.863279 5.048408 4.641833 3.395250 40 H 6.929779 6.168641 5.893711 4.613160 3.395267 41 H 4.454841 3.753317 4.045630 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922913 7.113000 43 H 2.834316 3.580116 5.324616 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782363 2.420698 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709033 2.445900 1.428186 2.448438 3.710812 32 H 12.434862 13.667853 13.848538 12.817809 11.498625 33 H 9.651446 10.999978 11.537586 10.821925 9.449278 34 H 8.924812 10.199858 10.571805 9.741466 8.399770 35 H 11.126951 12.143303 12.047519 10.909866 9.772579 36 H 6.239835 7.305650 7.291441 6.199184 4.905418 37 H 2.879746 4.209581 5.252775 5.286093 4.298067 38 H 1.080772 2.125387 3.377508 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309894 9.456465 9.568445 8.553133 7.270731 43 H 7.830559 9.082653 9.447205 8.639393 7.314587 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554330 0.000000 35 H 13.249065 5.565054 7.021574 4.255030 0.000000 36 H 8.605684 6.627213 5.419553 4.505904 5.824226 37 H 6.583623 10.697561 7.382785 6.956960 10.032742 38 H 4.569309 12.464780 9.394200 8.842064 11.410194 39 H 2.663252 14.570154 11.730612 11.014739 13.110681 40 H 2.666899 13.131349 11.434337 10.253386 11.023390 41 H 4.587896 10.720748 8.992305 7.842379 8.908573 42 H 10.889338 4.572897 3.830743 4.513565 6.136947 43 H 10.822106 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531073 0.000000 38 H 6.592986 2.212052 0.000000 39 H 8.304557 4.654842 2.450001 0.000000 40 H 6.519829 6.306829 4.943204 4.287525 0.000000 41 H 4.093599 4.774373 4.283360 4.942904 2.477055 42 H 2.681772 7.088141 8.474843 10.385114 8.891384 43 H 3.388166 6.151136 7.777154 9.899469 9.171088 41 42 43 41 H 0.000000 42 H 6.533143 0.000000 43 H 6.798407 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143318359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6790730428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000011 0.000006 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1711 537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3415 2619. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000623 0.000000036 0.000000014 2 9 -0.000000757 0.000000877 0.000000147 3 9 0.000000625 -0.000000129 0.000000110 4 8 -0.000000786 -0.000000062 -0.000000138 5 1 -0.000000736 0.000000169 -0.000000060 6 7 -0.000001003 -0.000000569 -0.000000387 7 7 -0.000000275 -0.000000602 -0.000000225 8 7 -0.000000520 -0.000000617 -0.000000339 9 7 0.000000271 -0.000000169 -0.000000042 10 7 0.000001507 0.000000304 0.000000327 11 6 -0.000000623 -0.000000630 -0.000000283 12 6 -0.000000920 -0.000000579 -0.000000348 13 6 -0.000000265 -0.000000607 -0.000000171 14 6 -0.000000345 -0.000000146 -0.000000032 15 6 -0.000000063 -0.000000036 0.000000166 16 6 -0.000000390 0.000000421 0.000000159 17 6 -0.000000401 0.000000516 0.000000212 18 6 -0.000000113 0.000000535 0.000000058 19 6 0.000000460 0.000001160 0.000000309 20 6 0.000000302 -0.000000183 0.000000142 21 6 -0.000000053 -0.000000168 0.000000118 22 6 -0.000000036 0.000000025 -0.000000104 23 6 -0.000000350 0.000000032 -0.000000158 24 6 0.000000107 0.000000101 -0.000000050 25 6 0.000000370 0.000000105 0.000000130 26 6 0.000000242 0.000000122 0.000000030 27 6 0.000000492 0.000000285 0.000000152 28 6 0.000000963 0.000000202 0.000000233 29 6 0.000001112 0.000000117 0.000000325 30 6 0.000000827 0.000000098 0.000000188 31 6 0.000001315 0.000000186 0.000000097 32 1 -0.000000559 -0.000000547 -0.000000306 33 1 -0.000001167 -0.000000578 -0.000000399 34 1 -0.000000831 0.000000450 0.000000039 35 1 0.000000034 0.000001022 0.000000289 36 1 0.000000369 -0.000000254 -0.000000016 37 1 -0.000000547 0.000000104 -0.000000110 38 1 -0.000000118 0.000000086 0.000000005 39 1 0.000000406 0.000000174 0.000000085 40 1 0.000001474 0.000000186 0.000000288 41 1 0.000000944 0.000000101 0.000000220 42 1 0.000000074 -0.000000740 -0.000000268 43 1 -0.000000411 -0.000000799 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000075 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= -4.55D-12 DEPred=-2.74D-12 R= 1.66D+00 Trust test= 1.66D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00085 0.00404 0.00603 0.00749 0.01182 Eigenvalues --- 0.01229 0.01529 0.01610 0.01693 0.01841 Eigenvalues --- 0.01875 0.01902 0.02078 0.02115 0.02119 Eigenvalues --- 0.02124 0.02143 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02251 0.02257 0.02261 0.02300 Eigenvalues --- 0.02351 0.02390 0.02450 0.02478 0.02541 Eigenvalues --- 0.02570 0.02624 0.03563 0.04195 0.05516 Eigenvalues --- 0.05599 0.06301 0.06366 0.07000 0.07766 Eigenvalues --- 0.08080 0.08295 0.09345 0.12808 0.13337 Eigenvalues --- 0.15591 0.15763 0.15861 0.15959 0.15980 Eigenvalues --- 0.15998 0.16006 0.16012 0.16039 0.16120 Eigenvalues --- 0.16300 0.16987 0.20614 0.21975 0.22048 Eigenvalues --- 0.22815 0.22983 0.23408 0.23634 0.23818 Eigenvalues --- 0.23900 0.24538 0.24853 0.24913 0.25020 Eigenvalues --- 0.25335 0.25353 0.25859 0.26250 0.26558 Eigenvalues --- 0.27713 0.30582 0.32906 0.34414 0.34696 Eigenvalues --- 0.34956 0.35487 0.35527 0.35800 0.35872 Eigenvalues --- 0.35911 0.35943 0.35977 0.36091 0.36239 Eigenvalues --- 0.36427 0.36612 0.37442 0.38689 0.40187 Eigenvalues --- 0.40893 0.41492 0.42259 0.42627 0.43124 Eigenvalues --- 0.43841 0.44694 0.45462 0.46157 0.46462 Eigenvalues --- 0.47212 0.47299 0.47355 0.48113 0.49385 Eigenvalues --- 0.50648 0.51744 0.52299 0.52685 0.53593 Eigenvalues --- 0.53663 0.54552 0.55227 0.56857 0.59698 Eigenvalues --- 0.61916 0.68118 1.28882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.71162743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.52627023D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10615 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79896 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26449 0.00000 0.00000 0.00000 0.00000 1.26449 D8 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0.00000 1.03780 D45 0.08902 -0.00000 0.00000 -0.00000 -0.00000 0.08902 D46 -3.02795 -0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 -0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20872 -0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 -0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 -0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 -0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 -0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 -0.00000 0.00000 0.00000 0.00000 0.05203 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11110 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00001 -0.00001 0.00685 D79 -3.05516 -0.00000 0.00000 -0.00006 -0.00006 -3.05523 D80 0.08600 -0.00000 0.00000 -0.00006 -0.00006 0.08594 D81 0.09923 -0.00000 0.00000 -0.00007 -0.00007 0.09916 D82 -3.04280 -0.00000 0.00000 -0.00007 -0.00007 -3.04287 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00001 -0.00001 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00001 0.00001 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.032845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229542 5.328495 7.763833 2 9 0 -0.197834 7.355223 1.466912 3 9 0 3.059951 10.104031 4.835240 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849064 5.717083 5.063914 6 7 0 4.816674 6.251643 1.482629 7 7 0 4.790273 8.247136 2.541867 8 7 0 4.713040 7.232807 3.431499 9 7 0 1.925697 7.700853 8.772244 10 7 0 -0.170293 9.202916 15.904718 11 6 0 4.854872 7.605718 1.393743 12 6 0 4.716549 6.055251 2.779317 13 6 0 4.480675 7.502131 4.824283 14 6 0 2.996157 7.285831 5.186105 15 6 0 2.089118 8.057256 4.171786 16 6 0 1.295018 7.348522 3.271157 17 6 0 0.562160 8.047800 2.329096 18 6 0 0.533549 9.442836 2.311037 19 6 0 1.361788 10.105876 3.179709 20 6 0 2.146559 9.442784 4.069955 21 6 0 2.645196 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761919 5.489022 9.381826 24 6 0 1.654001 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081499 26 6 0 1.073354 6.442486 12.155684 27 6 0 0.703882 6.924035 13.397252 28 6 0 0.521511 8.297124 13.582487 29 6 0 0.714244 9.178112 12.514754 30 6 0 1.083348 8.686676 11.277191 31 6 0 0.139708 8.798052 14.864288 32 1 0 4.938612 8.132771 0.458303 33 1 0 4.646411 5.110380 3.289488 34 1 0 1.287030 6.270070 3.235124 35 1 0 -0.182630 9.943200 1.668760 36 1 0 2.664571 8.883028 6.637769 37 1 0 1.578554 4.616984 9.986529 38 1 0 1.218454 5.378684 12.031832 39 1 0 0.557683 6.246519 14.225629 40 1 0 0.572899 10.238834 12.662280 41 1 0 1.235111 9.356945 10.444274 42 1 0 4.766971 8.530574 5.010629 43 1 0 5.078324 6.830251 5.437947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754148 4.451036 4.556737 0.964474 0.000000 6 N 6.855581 5.134533 5.400645 4.152287 4.681673 7 N 6.507283 5.179985 3.420764 4.002816 4.627374 8 N 5.344463 5.290678 3.598211 2.868182 3.628299 9 N 2.595629 7.615558 4.749926 4.191102 4.206296 10 N 9.329756 14.555582 11.566323 11.690025 11.565114 11 C 7.256456 5.059441 4.615973 4.566351 5.106072 12 C 5.617721 5.250095 4.833608 3.010582 3.681876 13 C 4.293396 5.760380 2.964534 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513165 3.611004 2.360504 2.456222 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486471 17 C 6.301678 1.341870 4.092409 4.156342 3.816751 18 C 7.038265 2.367615 3.632009 5.045992 4.815615 19 C 6.677616 3.596136 2.371612 4.844317 4.800955 20 C 5.529828 4.077980 1.362790 3.750970 3.867468 21 C 2.810486 5.808653 2.871388 2.389893 2.666631 22 C 1.770532 6.641833 4.185422 2.858797 2.942179 23 C 1.691845 8.364760 6.607166 4.430582 4.324809 24 C 2.555267 8.506502 6.074566 4.887739 4.821969 25 C 3.985263 9.725368 7.072182 6.342841 6.253401 26 C 4.676120 10.802725 8.422730 7.290859 7.170854 27 C 6.050520 11.972136 9.432470 8.625969 8.497806 28 C 6.751804 12.173405 9.285629 9.112162 8.999172 29 C 6.299756 11.234306 8.082982 8.379395 8.293465 30 C 4.993478 9.982774 6.885825 6.999079 6.928897 31 C 8.174453 13.479072 10.526880 10.534770 10.414490 32 H 8.280930 5.291970 5.154882 5.575117 6.049173 33 H 5.090049 5.641614 5.462852 2.699117 3.367763 34 H 4.720604 2.551265 4.516955 2.423405 1.991519 35 H 8.016482 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104533 2.212755 3.368135 3.628399 37 H 2.422892 9.123452 7.670593 5.202035 5.051290 38 H 4.386414 10.841131 8.804031 7.134847 7.004575 39 H 6.737409 12.829064 10.455675 9.409960 9.267416 40 H 7.130965 11.586437 8.213778 9.007153 8.933644 41 H 4.939844 9.308774 5.945540 6.563220 6.524861 42 H 4.926661 6.211979 2.328185 3.293085 4.053733 43 H 3.972477 6.624391 3.892906 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974738 6.879085 6.042508 0.000000 10 N 15.542731 14.285884 13.539182 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439291 12 C 1.315292 2.205942 1.346103 6.812638 14.354971 13 C 3.583751 2.420807 1.437490 4.706782 12.136729 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234544 3.160526 2.848281 4.617136 12.003298 16 C 4.099273 3.681871 3.423737 5.548320 12.852734 17 C 4.695059 4.238153 4.371420 6.594980 13.644350 18 C 5.405103 4.427491 4.858787 6.835186 13.614004 19 C 5.447149 3.951741 4.421404 6.113802 12.848675 20 C 4.899710 3.279306 3.446513 5.019425 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289839 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485954 3.709130 4.818909 27 C 12.622417 11.674269 10.746391 4.846337 3.499266 28 C 13.001499 11.837233 11.033777 5.046356 2.586853 29 C 12.128559 10.813842 10.113363 4.201939 3.503552 30 C 10.761067 9.499493 8.766030 2.820666 4.822046 31 C 14.402326 13.182310 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304534 33 H 2.143877 3.227827 2.128216 6.646311 14.110050 34 H 3.940808 4.081924 3.564123 5.754540 13.086022 35 H 6.217337 5.326228 5.866947 7.741617 14.255197 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245206 8.883474 7.722431 3.332453 7.688576 38 H 11.180113 10.537805 9.466553 4.064182 5.617171 39 H 13.435887 12.586801 11.608316 5.807405 3.477006 40 H 12.605233 11.143421 10.553875 4.837746 3.484087 41 H 10.138125 8.736068 8.110917 2.452598 5.640508 42 H 4.200331 2.485089 2.044691 4.786546 11.979557 43 H 4.005970 3.236945 2.078778 4.670603 11.946999 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945985 3.584744 2.540366 1.564180 0.000000 16 C 4.032790 3.690709 3.547423 2.562193 1.394286 17 C 4.415620 4.629460 4.677443 3.829810 2.393157 18 C 4.784377 5.403010 5.065821 4.356963 2.793209 19 C 4.652107 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443645 3.127818 2.572947 1.390453 21 C 5.578418 4.615337 2.512266 1.468149 2.417825 22 C 6.774731 5.536215 3.601776 2.560506 3.595273 23 C 8.823617 7.255590 5.675865 4.728207 5.817852 24 C 8.984568 7.655019 5.721409 4.781719 5.731441 25 C 10.335471 9.078754 7.037487 6.144286 6.998133 26 C 11.466140 10.066732 8.153657 7.278972 8.208647 27 C 12.719263 11.384061 9.385849 8.532782 9.397462 28 C 12.954595 11.803933 9.644331 8.811686 9.543386 29 C 11.970551 10.979501 8.725724 7.905501 8.529461 30 C 10.633692 9.609288 7.388166 6.536247 7.203785 31 C 14.321662 13.210487 11.014767 10.203594 10.893969 32 H 1.076961 3.122900 4.434997 5.180980 4.681375 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231328 3.466340 3.773959 2.785537 2.171339 35 H 5.560205 6.352279 6.136983 5.434889 3.870758 36 H 5.824839 5.205247 2.914420 2.183648 2.663479 37 H 9.669682 7.991216 6.587500 5.672425 6.775498 38 H 11.460897 9.914810 8.191451 7.325395 8.349439 39 H 13.600387 12.179935 10.264099 9.420154 10.329754 40 H 12.338902 11.504137 9.175753 8.395570 8.896442 41 H 9.903614 9.042852 6.749690 5.919387 6.462401 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540860 4.678717 4.977056 4.245040 2.979391 22 C 4.473123 5.648857 6.066907 5.449581 4.267789 23 C 6.404375 7.597879 8.193753 7.742202 6.632960 24 C 6.512283 7.602084 7.967295 7.351419 6.275394 25 C 7.810471 8.811140 9.054540 8.380766 7.380127 26 C 8.933357 9.969964 10.305851 9.699059 8.690948 27 C 10.152214 11.125962 11.370028 10.721714 9.768515 28 C 10.383722 11.256226 11.329535 10.592234 9.718106 29 C 9.440804 10.249311 10.208749 9.403357 8.569493 30 C 8.119855 8.986000 9.014764 8.225623 7.324368 31 C 11.740382 12.564727 12.575967 11.820882 10.998216 32 H 4.669365 4.760296 4.955146 4.908448 4.749287 33 H 4.030068 5.121708 6.053361 5.979613 5.062422 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945182 4.866457 4.855435 3.892400 2.678681 37 H 7.255199 8.452209 9.126557 8.746869 7.656162 38 H 8.979730 10.084542 10.558422 10.036283 8.987201 39 H 11.034425 12.032129 12.335903 11.728323 10.764680 40 H 9.852337 10.562927 10.381877 9.516258 8.771439 41 H 7.449226 8.247596 8.163891 7.304167 6.439725 42 H 4.059245 5.010402 5.103125 4.174819 2.929771 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530396 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726615 9.834127 9.943758 11.270057 33 H 4.655812 5.336204 6.751315 7.325953 8.775359 34 H 3.866889 4.577493 6.214298 6.551378 7.915662 35 H 6.000126 7.045740 9.116598 8.856409 9.879489 36 H 1.080461 2.085984 4.456894 3.866958 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836666 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454833 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114633 5.922917 7.113003 43 H 2.834318 3.580120 5.324623 5.508322 6.828134 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667860 13.848537 12.817801 11.498617 33 H 9.651460 10.999990 11.537589 10.821918 9.449271 34 H 8.924785 10.199833 10.571797 9.741475 8.399781 35 H 11.126907 12.143261 12.047500 10.909873 9.772589 36 H 6.239840 7.305653 7.291439 6.199177 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309917 9.456485 9.568446 8.553116 7.270711 43 H 7.830589 9.082680 9.447210 8.639377 7.314568 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957056 4.151606 0.000000 34 H 11.955940 4.951205 3.554332 0.000000 35 H 13.249046 5.565067 7.021577 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505903 5.824222 37 H 6.583627 10.697562 7.382787 6.956950 10.032727 38 H 4.569308 12.464796 9.394225 8.842022 11.410132 39 H 2.663251 14.570166 11.730630 11.014704 13.110624 40 H 2.666899 13.131336 11.434324 10.253406 11.023416 41 H 4.587896 10.720734 8.992288 7.842407 8.908610 42 H 10.889338 4.572897 3.830742 4.513567 6.136950 43 H 10.822110 5.149071 2.785746 4.420423 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592996 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519818 6.306836 4.943204 4.287525 0.000000 41 H 4.093584 4.774381 4.283360 4.942903 2.477055 42 H 2.681771 7.088142 8.474885 10.385144 8.891352 43 H 3.388166 6.151140 7.777207 9.899509 9.171056 41 42 43 41 H 0.000000 42 H 6.533102 0.000000 43 H 6.798365 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145751558 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793163663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000058 -0.000033 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2425 1998. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000069 -0.000000145 2 9 -0.000000700 0.000000972 0.000000259 3 9 0.000000498 -0.000000159 -0.000000023 4 8 -0.000000816 -0.000000138 -0.000000123 5 1 -0.000000668 0.000000195 -0.000000056 6 7 -0.000001018 -0.000000560 -0.000000314 7 7 -0.000000290 -0.000000652 -0.000000242 8 7 -0.000000437 -0.000000584 -0.000000221 9 7 0.000000222 -0.000000025 0.000000134 10 7 0.000001490 0.000000311 0.000000338 11 6 -0.000000625 -0.000000561 -0.000000389 12 6 -0.000000965 -0.000000619 -0.000000340 13 6 -0.000000194 -0.000000587 -0.000000324 14 6 -0.000000416 -0.000000227 -0.000000002 15 6 -0.000000218 0.000000330 -0.000000149 16 6 -0.000000460 0.000000447 0.000000173 17 6 -0.000000367 0.000000741 0.000000214 18 6 -0.000000019 0.000000571 0.000000223 19 6 0.000000388 0.000000551 0.000000237 20 6 0.000000282 -0.000000055 0.000000128 21 6 0.000000078 -0.000000139 0.000000059 22 6 -0.000000021 -0.000000079 -0.000000193 23 6 -0.000000382 -0.000000050 0.000000022 24 6 0.000000098 0.000000134 -0.000000109 25 6 0.000000396 0.000000060 0.000000092 26 6 0.000000214 0.000000067 0.000000144 27 6 0.000000543 0.000000104 0.000000138 28 6 0.000000928 0.000000263 0.000000293 29 6 0.000001101 0.000000178 0.000000209 30 6 0.000000823 0.000000197 0.000000172 31 6 0.000001294 0.000000246 0.000000253 32 1 -0.000000552 -0.000000545 -0.000000283 33 1 -0.000001155 -0.000000595 -0.000000405 34 1 -0.000000799 0.000000463 -0.000000010 35 1 0.000000183 0.000000966 0.000000360 36 1 0.000000377 -0.000000192 -0.000000017 37 1 -0.000000581 0.000000038 -0.000000050 38 1 -0.000000083 0.000000065 0.000000002 39 1 0.000000414 0.000000175 0.000000106 40 1 0.000001454 0.000000214 0.000000295 41 1 0.000000931 0.000000110 0.000000176 42 1 0.000000076 -0.000000749 -0.000000255 43 1 -0.000000428 -0.000000812 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001490 RMS 0.000000478 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 0.000000031 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= 2.59D-11 DEPred=-1.03D-11 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00101 0.00386 0.00603 0.00744 0.01180 Eigenvalues --- 0.01228 0.01528 0.01609 0.01692 0.01841 Eigenvalues --- 0.01874 0.01897 0.02078 0.02110 0.02120 Eigenvalues --- 0.02123 0.02136 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02250 0.02256 0.02260 0.02300 Eigenvalues --- 0.02351 0.02389 0.02448 0.02477 0.02541 Eigenvalues --- 0.02570 0.02624 0.03563 0.04190 0.05515 Eigenvalues --- 0.05598 0.06280 0.06346 0.06992 0.07766 Eigenvalues --- 0.08078 0.08297 0.09340 0.12806 0.13335 Eigenvalues --- 0.15564 0.15759 0.15857 0.15958 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16037 0.16123 Eigenvalues --- 0.16272 0.16959 0.20571 0.21945 0.22048 Eigenvalues --- 0.22803 0.22983 0.23396 0.23633 0.23824 Eigenvalues --- 0.23895 0.24535 0.24852 0.24916 0.25021 Eigenvalues --- 0.25322 0.25345 0.25858 0.26241 0.26567 Eigenvalues --- 0.27715 0.30576 0.32901 0.34406 0.34689 Eigenvalues --- 0.34955 0.35489 0.35524 0.35800 0.35871 Eigenvalues --- 0.35912 0.35945 0.35976 0.36092 0.36235 Eigenvalues --- 0.36426 0.36608 0.37398 0.38677 0.40169 Eigenvalues --- 0.40881 0.41485 0.42251 0.42610 0.43111 Eigenvalues --- 0.43792 0.44687 0.45468 0.46156 0.46444 Eigenvalues --- 0.47210 0.47301 0.47355 0.48085 0.49357 Eigenvalues --- 0.50686 0.51724 0.52295 0.52672 0.53591 Eigenvalues --- 0.53652 0.54559 0.55205 0.56845 0.59746 Eigenvalues --- 0.61865 0.68098 1.28886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.07249112D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00809739D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00001 -0.00001 3.12899 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26449 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07269 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 0.00000 -0.00000 -0.00000 1.03779 D45 0.08902 0.00000 0.00000 0.00000 0.00000 0.08902 D46 -3.02796 -0.00000 0.00000 0.00000 0.00000 -3.02796 D47 -1.98029 0.00000 0.00000 0.00000 0.00000 -1.98029 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18592 D49 2.20871 0.00000 0.00000 0.00000 0.00000 2.20872 D50 -0.90826 0.00000 0.00000 0.00000 0.00000 -0.90826 D51 -3.07392 0.00000 0.00000 0.00000 0.00000 -3.07392 D52 -0.01253 -0.00000 0.00000 -0.00000 -0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03016 D54 3.03123 -0.00000 0.00000 -0.00000 -0.00000 3.03123 D55 0.05203 -0.00000 0.00000 -0.00000 -0.00000 0.05203 D56 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 -0.00000 -0.00000 -2.99061 D58 0.09109 -0.00000 0.00000 -0.00000 -0.00000 0.09109 D59 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D60 -0.07021 0.00000 0.00000 0.00000 0.00000 -0.07021 D61 0.07647 0.00000 0.00000 0.00000 0.00000 0.07647 D62 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D63 -3.10333 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0.00006 0.09922 D82 -3.04287 0.00000 0.00000 0.00006 0.00006 -3.04281 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-7.712751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229521 5.328495 7.763830 2 9 0 -0.197824 7.355250 1.466896 3 9 0 3.059963 10.104031 4.835246 4 8 0 2.796891 5.893055 5.092813 5 1 0 1.849045 5.717090 5.063908 6 7 0 4.816669 6.251631 1.482633 7 7 0 4.790279 8.247123 2.541873 8 7 0 4.713038 7.232794 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170286 9.202912 15.904723 11 6 0 4.854877 7.605706 1.393748 12 6 0 4.716540 6.055238 2.779320 13 6 0 4.480670 7.502119 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057263 4.171783 16 6 0 1.295019 7.348536 3.271149 17 6 0 0.562171 8.047820 2.329085 18 6 0 0.533570 9.442857 2.311028 19 6 0 1.361810 10.105889 3.179705 20 6 0 2.146570 9.442791 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261032 7.093777 7.631286 23 6 0 1.761903 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073416 6.442491 12.155701 27 6 0 0.703946 6.924038 13.397270 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714187 9.178105 12.514743 30 6 0 1.083289 8.686670 11.277179 31 6 0 0.139713 8.798048 14.864292 32 1 0 4.938622 8.132758 0.458309 33 1 0 4.646394 5.110368 3.289491 34 1 0 1.287025 6.270084 3.235113 35 1 0 -0.182599 9.943227 1.668746 36 1 0 2.664572 8.883026 6.637771 37 1 0 1.578528 4.616985 9.986526 38 1 0 1.218567 5.378694 12.031860 39 1 0 0.557796 6.246527 14.225659 40 1 0 0.572796 10.238822 12.662258 41 1 0 1.235006 9.356935 10.444251 42 1 0 4.766973 8.530559 5.010635 43 1 0 5.078312 6.830234 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046355 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451037 4.556737 0.964474 0.000000 6 N 6.855578 5.134526 5.400649 4.152286 4.681672 7 N 6.507282 5.179980 3.420769 4.002815 4.627373 8 N 5.344461 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206299 10 N 9.329754 14.555599 11.566324 11.690025 11.565117 11 C 7.256454 5.059433 4.615977 4.566351 5.106071 12 C 5.617718 5.250091 4.833611 3.010582 3.681876 13 C 4.293394 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513169 3.611004 2.360504 2.456223 2.515935 16 C 5.013786 2.341784 3.626869 2.773536 2.486472 17 C 6.301685 1.341870 4.092409 4.156342 3.816753 18 C 7.038272 2.367615 3.632009 5.045992 4.815616 19 C 6.677621 3.596136 2.371612 4.844317 4.800956 20 C 5.529831 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185422 2.858797 2.942181 23 C 1.691845 8.364773 6.607166 4.430582 4.324813 24 C 2.555267 8.506515 6.074565 4.887739 4.821973 25 C 3.985263 9.725383 7.072181 6.342841 6.253405 26 C 4.676120 10.802765 8.422726 7.290859 7.170867 27 C 6.050519 11.972174 9.432467 8.625970 8.497818 28 C 6.751803 12.173422 9.285630 9.112162 8.999175 29 C 6.299754 11.234299 8.082987 8.379394 8.293459 30 C 4.993477 9.982764 6.885830 6.999078 6.928890 31 C 8.174452 13.479088 10.526881 10.534770 10.414492 32 H 8.280928 5.291961 5.154886 5.575116 6.049172 33 H 5.090046 5.641612 5.462855 2.699117 3.367763 34 H 4.720611 2.551265 4.516955 2.423405 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628399 37 H 2.422893 9.123464 7.670593 5.202037 5.051295 38 H 4.386414 10.841190 8.804022 7.134847 7.004596 39 H 6.737408 12.829117 10.455669 9.409960 9.267432 40 H 7.130964 11.586413 8.213786 9.007152 8.933633 41 H 4.939843 9.308740 5.945549 6.563218 6.524845 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892908 2.490444 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542730 14.285885 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205941 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160524 2.848281 4.617140 12.003304 16 C 4.099268 3.681867 3.423735 5.548327 12.852744 17 C 4.695054 4.238148 4.371418 6.594989 13.644364 18 C 5.405099 4.427487 4.858785 6.835196 13.614020 19 C 5.447147 3.951740 4.421403 6.113809 12.848687 20 C 4.899710 3.279307 3.446514 5.019429 12.061804 21 C 5.695306 4.533492 3.754650 2.374723 9.904250 22 C 6.711663 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432635 5.374862 26 C 11.312062 10.464103 9.485939 3.709128 4.818909 27 C 12.622409 11.674259 10.746379 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128563 10.813852 10.113371 4.201942 3.503552 30 C 10.761072 9.499502 8.766039 2.820669 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304536 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940801 4.081918 3.564119 5.754548 13.086032 35 H 6.217331 5.326222 5.866944 7.741630 14.255219 36 H 6.175047 4.658260 4.147244 2.549402 9.696141 37 H 9.245205 8.883474 7.722430 3.332453 7.688571 38 H 11.180095 10.537783 9.466527 4.064178 5.617172 39 H 13.435874 12.586785 11.608296 5.807403 3.477006 40 H 12.605243 11.143439 10.553892 4.837750 3.484087 41 H 10.138136 8.736088 8.110937 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236945 2.078778 4.670597 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204171 1.543209 0.000000 15 C 3.945984 3.584744 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547421 2.562193 1.394286 17 C 4.415614 4.629457 4.677441 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652105 5.274684 4.383099 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255586 5.675861 4.728207 5.817857 24 C 8.984566 7.655015 5.721404 4.781718 5.731446 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466130 10.066719 8.153638 7.278969 8.208659 27 C 12.719254 11.384049 9.385833 8.532780 9.397474 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970558 10.979507 8.725734 7.905504 8.529461 30 C 10.633699 9.609294 7.388177 6.536250 7.203784 31 C 14.321662 13.210484 11.014765 10.203595 10.893976 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846672 3.324618 4.000285 34 H 4.231321 3.466335 3.773957 2.785536 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824840 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587498 5.672426 6.775504 38 H 11.460879 9.914787 8.191419 7.325389 8.349455 39 H 13.600374 12.179918 10.264075 9.420151 10.329769 40 H 12.338915 11.504149 9.175773 8.395574 8.896438 41 H 9.903629 9.042867 6.749716 5.919392 6.462392 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066914 5.449586 4.267792 23 C 6.404383 7.597890 8.193764 7.742210 6.632965 24 C 6.512292 7.602096 7.967307 7.351428 6.275398 25 C 7.810481 8.811153 9.054554 8.380776 7.380132 26 C 8.933381 9.969996 10.305883 9.699080 8.690958 27 C 10.152236 11.125992 11.370059 10.721735 9.768526 28 C 10.383732 11.256240 11.329551 10.592246 9.718112 29 C 9.440801 10.249306 10.208747 9.403357 8.569494 30 C 8.119849 8.985993 9.014758 8.225621 7.324368 31 C 11.740392 12.564741 12.575983 11.820894 10.998222 32 H 4.669359 4.760288 4.955139 4.908445 4.749287 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892404 2.678684 37 H 7.255207 8.452219 9.126568 8.746876 7.656167 38 H 8.979765 10.084589 10.558467 10.036311 8.987214 39 H 11.034455 12.032171 12.335945 11.728350 10.764694 40 H 9.852324 10.562910 10.381862 9.516250 8.771437 41 H 7.449206 8.247569 8.163866 7.304152 6.439719 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012891 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336201 6.751310 7.325949 8.775355 34 H 3.866892 4.577498 6.214308 6.551388 7.915672 35 H 6.000131 7.045749 9.116612 8.856424 9.879508 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485322 1.076911 2.222893 2.928429 38 H 6.198251 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048408 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753317 4.045630 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922913 7.112999 43 H 2.834315 3.580116 5.324616 5.508314 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667853 13.848538 12.817808 11.498624 33 H 9.651446 10.999977 11.537585 10.821923 9.449276 34 H 8.924810 10.199856 10.571807 9.741471 8.399774 35 H 11.126947 12.143301 12.047521 10.909871 9.772584 36 H 6.239835 7.305650 7.291440 6.199183 4.905417 37 H 2.879745 4.209580 5.252775 5.286093 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309896 9.456466 9.568444 8.553130 7.270727 43 H 7.830560 9.082654 9.447203 8.639389 7.314583 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951198 3.554329 0.000000 35 H 13.249067 5.565057 7.021575 4.255030 0.000000 36 H 8.605683 6.627214 5.419553 4.505905 5.824228 37 H 6.583622 10.697561 7.382784 6.956959 10.032741 38 H 4.569308 12.464781 9.394201 8.842059 11.410187 39 H 2.663251 14.570155 11.730612 11.014736 13.110676 40 H 2.666898 13.131349 11.434335 10.253392 11.023398 41 H 4.587896 10.720747 8.992302 7.842386 8.908582 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592986 2.212050 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519827 6.306829 4.943204 4.287525 0.000000 41 H 4.093597 4.774374 4.283360 4.942904 2.477055 42 H 2.681771 7.088140 8.474847 10.385116 8.891379 43 H 3.388164 6.151136 7.777159 9.899472 9.171081 41 42 43 41 H 0.000000 42 H 6.533136 0.000000 43 H 6.798399 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143747678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791159764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000051 0.000029 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3278 1770. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000585 -0.000000064 -0.000000087 2 9 -0.000000667 0.000000975 0.000000266 3 9 0.000000515 -0.000000208 0.000000000 4 8 -0.000000702 -0.000000127 -0.000000147 5 1 -0.000000808 0.000000188 -0.000000061 6 7 -0.000001012 -0.000000571 -0.000000337 7 7 -0.000000275 -0.000000560 -0.000000283 8 7 -0.000000509 -0.000000629 -0.000000323 9 7 0.000000233 -0.000000020 0.000000065 10 7 0.000001501 0.000000313 0.000000343 11 6 -0.000000632 -0.000000582 -0.000000278 12 6 -0.000000935 -0.000000622 -0.000000382 13 6 -0.000000275 -0.000000607 -0.000000280 14 6 -0.000000259 -0.000000201 -0.000000104 15 6 -0.000000150 0.000000126 0.000000046 16 6 -0.000000504 0.000000411 0.000000058 17 6 -0.000000385 0.000000685 0.000000190 18 6 0.000000067 0.000000701 0.000000264 19 6 0.000000318 0.000000442 0.000000185 20 6 0.000000314 0.000000181 0.000000131 21 6 0.000000027 -0.000000116 -0.000000116 22 6 -0.000000111 -0.000000093 0.000000024 23 6 -0.000000372 0.000000047 -0.000000061 24 6 0.000000097 -0.000000007 0.000000045 25 6 0.000000380 0.000000075 0.000000072 26 6 0.000000240 0.000000100 0.000000055 27 6 0.000000518 0.000000145 0.000000114 28 6 0.000000967 0.000000197 0.000000209 29 6 0.000001129 0.000000195 0.000000231 30 6 0.000000830 0.000000125 0.000000178 31 6 0.000001263 0.000000255 0.000000276 32 1 -0.000000557 -0.000000563 -0.000000276 33 1 -0.000001163 -0.000000595 -0.000000389 34 1 -0.000000818 0.000000414 0.000000049 35 1 0.000000134 0.000000962 0.000000382 36 1 0.000000366 -0.000000098 0.000000008 37 1 -0.000000556 0.000000066 -0.000000096 38 1 -0.000000118 0.000000072 0.000000010 39 1 0.000000405 0.000000157 0.000000117 40 1 0.000001461 0.000000233 0.000000298 41 1 0.000000943 0.000000129 0.000000191 42 1 0.000000076 -0.000000691 -0.000000242 43 1 -0.000000392 -0.000000839 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000016 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 DE= -1.46D-11 DEPred=-7.71D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00088 0.00401 0.00603 0.00745 0.01183 Eigenvalues --- 0.01228 0.01529 0.01610 0.01692 0.01841 Eigenvalues --- 0.01875 0.01900 0.02078 0.02114 0.02120 Eigenvalues --- 0.02124 0.02140 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02250 0.02256 0.02260 0.02300 Eigenvalues --- 0.02351 0.02389 0.02448 0.02477 0.02541 Eigenvalues --- 0.02571 0.02627 0.03573 0.04205 0.05515 Eigenvalues --- 0.05600 0.06293 0.06361 0.07004 0.07763 Eigenvalues --- 0.08080 0.08297 0.09336 0.12807 0.13333 Eigenvalues --- 0.15569 0.15761 0.15861 0.15962 0.15978 Eigenvalues --- 0.15999 0.16005 0.16012 0.16038 0.16123 Eigenvalues --- 0.16296 0.16955 0.20615 0.21963 0.22048 Eigenvalues --- 0.22802 0.22982 0.23396 0.23630 0.23830 Eigenvalues --- 0.23903 0.24534 0.24850 0.24915 0.25021 Eigenvalues --- 0.25339 0.25345 0.25860 0.26246 0.26578 Eigenvalues --- 0.27713 0.30583 0.32898 0.34393 0.34705 Eigenvalues --- 0.34955 0.35487 0.35528 0.35800 0.35872 Eigenvalues --- 0.35912 0.35943 0.35976 0.36094 0.36244 Eigenvalues --- 0.36425 0.36603 0.37374 0.38667 0.40175 Eigenvalues --- 0.40881 0.41490 0.42248 0.42618 0.43115 Eigenvalues --- 0.43791 0.44718 0.45478 0.46158 0.46424 Eigenvalues --- 0.47215 0.47299 0.47358 0.48126 0.49351 Eigenvalues --- 0.50677 0.51717 0.52293 0.52667 0.53627 Eigenvalues --- 0.53656 0.54562 0.55219 0.56844 0.59742 Eigenvalues --- 0.61848 0.68141 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.74202024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.80521376D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 0.00000 0.00000 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0.00831 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 0.00000 0.00000 -1.09468 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 0.00000 0.00000 1.03779 D45 0.08902 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0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05517 -0.00000 0.00000 -0.00005 -0.00005 -3.05521 D80 0.08599 -0.00000 0.00000 -0.00004 -0.00004 0.08595 D81 0.09922 -0.00000 0.00000 -0.00005 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D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-4.202664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229537 5.328495 7.763833 2 9 0 -0.197830 7.355228 1.466906 3 9 0 3.059952 10.104031 4.835242 4 8 0 2.796905 5.893055 5.092815 5 1 0 1.849060 5.717085 5.063912 6 7 0 4.816673 6.251640 1.482631 7 7 0 4.790273 8.247133 2.541869 8 7 0 4.713040 7.232805 3.431501 9 7 0 1.925696 7.700853 8.772244 10 7 0 -0.170291 9.202915 15.904719 11 6 0 4.854873 7.605716 1.393745 12 6 0 4.716548 6.055248 2.779318 13 6 0 4.480673 7.502129 4.824284 14 6 0 2.996155 7.285831 5.186105 15 6 0 2.089119 8.057257 4.171785 16 6 0 1.295019 7.348524 3.271154 17 6 0 0.562163 8.047804 2.329092 18 6 0 0.533554 9.442840 2.311034 19 6 0 1.361792 10.105879 3.179708 20 6 0 2.146560 9.442786 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261039 7.093778 7.631286 23 6 0 1.761916 5.489022 9.381826 24 6 0 1.654000 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081499 26 6 0 1.073367 6.442487 12.155688 27 6 0 0.703895 6.924035 13.397256 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714234 9.178110 12.514752 30 6 0 1.083337 8.686675 11.277189 31 6 0 0.139710 8.798051 14.864289 32 1 0 4.938613 8.132768 0.458305 33 1 0 4.646408 5.110378 3.289489 34 1 0 1.287030 6.270073 3.235120 35 1 0 -0.182623 9.943205 1.668755 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578549 4.616984 9.986528 38 1 0 1.218477 5.378686 12.031838 39 1 0 0.557706 6.246521 14.225635 40 1 0 0.572880 10.238832 12.662276 41 1 0 1.235091 9.356943 10.444270 42 1 0 4.766971 8.530571 5.010631 43 1 0 5.078321 6.830248 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046349 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754149 4.451036 4.556737 0.964474 0.000000 6 N 6.855580 5.134530 5.400647 4.152286 4.681672 7 N 6.507283 5.179983 3.420766 4.002815 4.627373 8 N 5.344463 5.290677 3.598212 2.868182 3.628299 9 N 2.595630 7.615562 4.749926 4.191102 4.206298 10 N 9.329755 14.555588 11.566322 11.690025 11.565116 11 C 7.256455 5.059437 4.615975 4.566351 5.106071 12 C 5.617720 5.250093 4.833609 3.010582 3.681876 13 C 4.293395 5.760379 2.964534 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486471 17 C 6.301681 1.341870 4.092409 4.156342 3.816751 18 C 7.038267 2.367615 3.632009 5.045992 4.815615 19 C 6.677618 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750970 3.867468 21 C 2.810486 5.808655 2.871388 2.389893 2.666631 22 C 1.770532 6.641835 4.185422 2.858797 2.942180 23 C 1.691845 8.364764 6.607166 4.430582 4.324811 24 C 2.555267 8.506506 6.074565 4.887739 4.821971 25 C 3.985263 9.725373 7.072181 6.342841 6.253403 26 C 4.676120 10.802735 8.422729 7.290859 7.170858 27 C 6.050520 11.972146 9.432469 8.625969 8.497809 28 C 6.751803 12.173411 9.285629 9.112162 8.999174 29 C 6.299755 11.234307 8.082983 8.379395 8.293465 30 C 4.993477 9.982774 6.885825 6.999079 6.928897 31 C 8.174453 13.479078 10.526880 10.534770 10.414491 32 H 8.280929 5.291965 5.154884 5.575116 6.049172 33 H 5.090048 5.641614 5.462853 2.699117 3.367763 34 H 4.720606 2.551265 4.516955 2.423406 1.991520 35 H 8.016485 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104534 2.212755 3.368135 3.628399 37 H 2.422893 9.123456 7.670593 5.202036 5.051292 38 H 4.386414 10.841145 8.804029 7.134847 7.004580 39 H 6.737409 12.829077 10.455674 9.409960 9.267420 40 H 7.130965 11.586435 8.213779 9.007152 8.933643 41 H 4.939844 9.308769 5.945541 6.563219 6.524859 42 H 4.926660 6.211978 2.328186 3.293085 4.053733 43 H 3.972476 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285884 13.539182 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003300 16 C 4.099271 3.681869 3.423736 5.548323 12.852738 17 C 4.695056 4.238151 4.371419 6.594983 13.644355 18 C 5.405101 4.427489 4.858786 6.835190 13.614009 19 C 5.447148 3.951741 4.421404 6.113804 12.848679 20 C 4.899710 3.279306 3.446514 5.019426 12.061799 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711664 5.799088 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867043 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289838 9.285450 8.391417 2.432634 5.374863 26 C 11.312069 10.464113 9.485951 3.709129 4.818909 27 C 12.622415 11.674267 10.746389 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128559 10.813844 10.113364 4.201940 3.503552 30 C 10.761067 9.499494 8.766031 2.820667 4.822046 31 C 14.402325 13.182310 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940804 4.081921 3.564121 5.754543 13.086026 35 H 6.217334 5.326226 5.866946 7.741622 14.255205 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688575 38 H 11.180109 10.537800 9.466548 4.064181 5.617171 39 H 13.435884 12.586797 11.608311 5.807405 3.477006 40 H 12.605235 11.143424 10.553878 4.837747 3.484087 41 H 10.138127 8.736072 8.110920 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979556 43 H 4.005970 3.236946 2.078778 4.670601 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415617 4.629459 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255589 5.675864 4.728207 5.817854 24 C 8.984567 7.655018 5.721408 4.781719 5.731443 25 C 10.335470 9.078753 7.037485 6.144286 6.998135 26 C 11.466137 10.066729 8.153653 7.278971 8.208650 27 C 12.719261 11.384058 9.385845 8.532781 9.397466 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970552 10.979502 8.725725 7.905502 8.529462 30 C 10.633693 9.609289 7.388168 6.536248 7.203786 31 C 14.321661 13.210486 11.014766 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231324 3.466337 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663479 37 H 9.669681 7.991215 6.587499 5.672426 6.775500 38 H 11.460893 9.914805 8.191445 7.325394 8.349443 39 H 13.600384 12.179931 10.264093 9.420154 10.329758 40 H 12.338904 11.504139 9.175756 8.395571 8.896442 41 H 9.903617 9.042854 6.749695 5.919388 6.462400 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404378 7.597883 8.193757 7.742205 6.632961 24 C 6.512286 7.602088 7.967299 7.351422 6.275395 25 C 7.810474 8.811144 9.054545 8.380769 7.380129 26 C 8.933363 9.969972 10.305859 9.699064 8.690951 27 C 10.152220 11.125970 11.370036 10.721719 9.768518 28 C 10.383726 11.256231 11.329540 10.592238 9.718108 29 C 9.440805 10.249312 10.208751 9.403358 8.569494 30 C 8.119855 8.986001 9.014765 8.225623 7.324369 31 C 11.740385 12.564732 12.575972 11.820886 10.998218 32 H 4.669362 4.760292 4.955143 4.908446 4.749286 33 H 4.030068 5.121708 6.053361 5.979614 5.062422 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866458 4.855436 3.892401 2.678682 37 H 7.255202 8.452212 9.126561 8.746871 7.656164 38 H 8.979739 10.084553 10.558433 10.036289 8.987204 39 H 11.034432 12.032139 12.335913 11.728329 10.764684 40 H 9.852336 10.562926 10.381876 9.516258 8.771439 41 H 7.449224 8.247593 8.163888 7.304165 6.439724 42 H 4.059245 5.010401 5.103124 4.174819 2.929771 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951994 3.747578 2.414447 30 C 5.090862 4.149326 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943757 11.270057 33 H 4.655812 5.336203 6.751313 7.325952 8.775358 34 H 3.866890 4.577495 6.214302 6.551382 7.915665 35 H 6.000128 7.045743 9.116602 8.856414 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198257 4.836665 2.707409 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929773 6.168639 5.893713 4.613159 3.395267 41 H 4.454834 3.753314 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922916 7.113002 43 H 2.834317 3.580119 5.324621 5.508320 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434869 13.667858 13.848537 12.817802 11.498618 33 H 9.651457 10.999987 11.537588 10.821919 9.449271 34 H 8.924791 10.199839 10.571801 9.741476 8.399781 35 H 11.126918 12.143271 12.047507 10.909875 9.772590 36 H 6.239839 7.305652 7.291440 6.199178 4.905412 37 H 2.879743 4.209581 5.252778 5.286098 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309912 9.456481 9.568445 8.553118 7.270714 43 H 7.830583 9.082674 9.447208 8.639378 7.314570 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955943 4.951202 3.554331 0.000000 35 H 13.249053 5.565063 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505904 5.824224 37 H 6.583626 10.697561 7.382786 6.956953 10.032731 38 H 4.569308 12.464793 9.394220 8.842031 11.410145 39 H 2.663251 14.570163 11.730626 11.014712 13.110637 40 H 2.666899 13.131338 11.434326 10.253405 11.023415 41 H 4.587896 10.720736 8.992290 7.842404 8.908607 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592994 2.212043 0.000000 39 H 8.304562 4.654840 2.450000 0.000000 40 H 6.519820 6.306835 4.943204 4.287525 0.000000 41 H 4.093587 4.774379 4.283360 4.942903 2.477055 42 H 2.681771 7.088142 8.474877 10.385138 8.891357 43 H 3.388165 6.151139 7.777197 9.899501 9.171060 41 42 43 41 H 0.000000 42 H 6.533108 0.000000 43 H 6.798371 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145280654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792692743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1876 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2425 1998. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 -0.000000611 -0.000000072 -0.000000095 2 9 -0.000000677 0.000000985 0.000000274 3 9 0.000000562 -0.000000143 0.000000030 4 8 -0.000000768 -0.000000098 -0.000000134 5 1 -0.000000725 0.000000189 -0.000000055 6 7 -0.000001025 -0.000000560 -0.000000345 7 7 -0.000000289 -0.000000614 -0.000000258 8 7 -0.000000455 -0.000000590 -0.000000215 9 7 0.000000223 -0.000000007 0.000000117 10 7 0.000001494 0.000000312 0.000000345 11 6 -0.000000612 -0.000000599 -0.000000346 12 6 -0.000000949 -0.000000608 -0.000000385 13 6 -0.000000239 -0.000000608 -0.000000310 14 6 -0.000000341 -0.000000252 -0.000000093 15 6 -0.000000146 0.000000210 -0.000000000 16 6 -0.000000494 0.000000386 0.000000100 17 6 -0.000000415 0.000000749 0.000000162 18 6 0.000000015 0.000000651 0.000000249 19 6 0.000000345 0.000000448 0.000000188 20 6 0.000000246 0.000000091 0.000000094 21 6 0.000000048 -0.000000131 0.000000053 22 6 -0.000000045 -0.000000091 -0.000000107 23 6 -0.000000375 0.000000009 -0.000000007 24 6 0.000000089 0.000000040 -0.000000080 25 6 0.000000396 0.000000059 0.000000098 26 6 0.000000233 0.000000106 0.000000070 27 6 0.000000538 0.000000115 0.000000129 28 6 0.000000946 0.000000227 0.000000259 29 6 0.000001105 0.000000192 0.000000213 30 6 0.000000830 0.000000131 0.000000164 31 6 0.000001278 0.000000256 0.000000270 32 1 -0.000000556 -0.000000550 -0.000000283 33 1 -0.000001158 -0.000000600 -0.000000393 34 1 -0.000000801 0.000000449 0.000000018 35 1 0.000000165 0.000000951 0.000000365 36 1 0.000000369 -0.000000144 -0.000000009 37 1 -0.000000568 0.000000064 -0.000000076 38 1 -0.000000094 0.000000072 0.000000007 39 1 0.000000410 0.000000174 0.000000119 40 1 0.000001453 0.000000224 0.000000302 41 1 0.000000932 0.000000119 0.000000181 42 1 0.000000076 -0.000000719 -0.000000250 43 1 -0.000000412 -0.000000822 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000018 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 45 DE= -1.68D-11 DEPred=-4.20D-12 R= 4.00D+00 Trust test= 4.00D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00098 0.00389 0.00602 0.00742 0.01181 Eigenvalues --- 0.01227 0.01528 0.01609 0.01691 0.01841 Eigenvalues --- 0.01874 0.01896 0.02078 0.02111 0.02120 Eigenvalues --- 0.02124 0.02137 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02250 0.02256 0.02260 0.02300 Eigenvalues --- 0.02351 0.02387 0.02446 0.02476 0.02540 Eigenvalues --- 0.02571 0.02627 0.03576 0.04201 0.05515 Eigenvalues --- 0.05599 0.06282 0.06348 0.06997 0.07759 Eigenvalues --- 0.08078 0.08295 0.09332 0.12806 0.13333 Eigenvalues --- 0.15542 0.15757 0.15858 0.15961 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16036 0.16123 Eigenvalues --- 0.16278 0.16933 0.20584 0.21934 0.22047 Eigenvalues --- 0.22798 0.22981 0.23390 0.23630 0.23833 Eigenvalues --- 0.23899 0.24528 0.24848 0.24916 0.25022 Eigenvalues --- 0.25328 0.25341 0.25859 0.26246 0.26587 Eigenvalues --- 0.27712 0.30576 0.32891 0.34391 0.34698 Eigenvalues --- 0.34954 0.35487 0.35532 0.35799 0.35872 Eigenvalues --- 0.35913 0.35943 0.35976 0.36096 0.36243 Eigenvalues --- 0.36423 0.36600 0.37340 0.38650 0.40152 Eigenvalues --- 0.40886 0.41486 0.42228 0.42611 0.43102 Eigenvalues --- 0.43787 0.44741 0.45472 0.46158 0.46409 Eigenvalues --- 0.47214 0.47298 0.47357 0.48129 0.49345 Eigenvalues --- 0.50663 0.51704 0.52295 0.52660 0.53596 Eigenvalues --- 0.53656 0.54563 0.55236 0.56845 0.59761 Eigenvalues --- 0.61823 0.68124 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.70119284D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.80520498D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 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D63 -3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05521 0.00000 0.00000 0.00004 0.00004 -3.05518 D80 0.08595 0.00000 0.00000 0.00004 0.00004 0.08598 D81 0.09917 0.00000 0.00000 0.00004 0.00004 0.09921 D82 -3.04285 0.00000 0.00000 0.00004 0.00004 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.169137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229523 5.328495 7.763831 2 9 0 -0.197824 7.355245 1.466897 3 9 0 3.059961 10.104031 4.835245 4 8 0 2.796893 5.893055 5.092814 5 1 0 1.849048 5.717089 5.063908 6 7 0 4.816669 6.251632 1.482633 7 7 0 4.790278 8.247125 2.541872 8 7 0 4.713038 7.232796 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170286 9.202912 15.904723 11 6 0 4.854876 7.605707 1.393748 12 6 0 4.716541 6.055240 2.779320 13 6 0 4.480671 7.502121 4.824287 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089120 8.057262 4.171783 16 6 0 1.295020 7.348533 3.271149 17 6 0 0.562170 8.047817 2.329086 18 6 0 0.533567 9.442853 2.311028 19 6 0 1.361806 10.105887 3.179705 20 6 0 2.146568 9.442790 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261033 7.093777 7.631286 23 6 0 1.761904 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073406 6.442490 12.155698 27 6 0 0.703937 6.924038 13.397268 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714196 9.178106 12.514745 30 6 0 1.083298 8.686671 11.277181 31 6 0 0.139713 8.798049 14.864292 32 1 0 4.938620 8.132760 0.458308 33 1 0 4.646397 5.110370 3.289491 34 1 0 1.287027 6.270082 3.235114 35 1 0 -0.182603 9.943222 1.668747 36 1 0 2.664572 8.883027 6.637771 37 1 0 1.578530 4.616985 9.986526 38 1 0 1.218550 5.378693 12.031856 39 1 0 0.557780 6.246526 14.225654 40 1 0 0.572812 10.238824 12.662261 41 1 0 1.235022 9.356937 10.444255 42 1 0 4.766972 8.530562 5.010634 43 1 0 5.078314 6.830237 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134526 5.400649 4.152286 4.681671 7 N 6.507282 5.179979 3.420769 4.002815 4.627373 8 N 5.344462 5.290675 3.598215 2.868182 3.628299 9 N 2.595630 7.615568 4.749925 4.191102 4.206299 10 N 9.329754 14.555598 11.566324 11.690025 11.565117 11 C 7.256454 5.059433 4.615977 4.566350 5.106070 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486472 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844318 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364771 6.607166 4.430582 4.324813 24 C 2.555267 8.506514 6.074565 4.887739 4.821973 25 C 3.985263 9.725382 7.072181 6.342841 6.253405 26 C 4.676119 10.802760 8.422726 7.290859 7.170866 27 C 6.050519 11.972170 9.432467 8.625970 8.497817 28 C 6.751803 12.173421 9.285630 9.112162 8.999175 29 C 6.299754 11.234302 8.082986 8.379394 8.293461 30 C 4.993477 9.982766 6.885829 6.999078 6.928892 31 C 8.174452 13.479087 10.526880 10.534770 10.414493 32 H 8.280928 5.291960 5.154886 5.575115 6.049171 33 H 5.090047 5.641613 5.462856 2.699117 3.367763 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123463 7.670593 5.202036 5.051295 38 H 4.386414 10.841182 8.804023 7.134847 7.004594 39 H 6.737408 12.829110 10.455670 9.409960 9.267431 40 H 7.130964 11.586418 8.213785 9.007152 8.933635 41 H 4.939843 9.308746 5.945548 6.563219 6.524848 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285885 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160524 2.848281 4.617140 12.003304 16 C 4.099268 3.681867 3.423735 5.548327 12.852744 17 C 4.695054 4.238148 4.371418 6.594989 13.644363 18 C 5.405099 4.427487 4.858785 6.835195 13.614019 19 C 5.447147 3.951740 4.421404 6.113809 12.848686 20 C 4.899710 3.279307 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750777 24 C 8.872646 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285449 8.391415 2.432634 5.374862 26 C 11.312063 10.464105 9.485941 3.709128 4.818909 27 C 12.622409 11.674261 10.746380 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113370 4.201941 3.503552 30 C 10.761071 9.499501 8.766038 2.820669 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940800 4.081918 3.564119 5.754547 13.086032 35 H 6.217331 5.326222 5.866944 7.741629 14.255218 36 H 6.175047 4.658260 4.147244 2.549403 9.696140 37 H 9.245205 8.883474 7.722430 3.332453 7.688572 38 H 11.180098 10.537786 9.466531 4.064178 5.617172 39 H 13.435876 12.586787 11.608299 5.807403 3.477006 40 H 12.605242 11.143436 10.553889 4.837749 3.484087 41 H 10.138135 8.736085 8.110934 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670598 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584744 2.540365 1.564180 0.000000 16 C 4.032784 3.690707 3.547421 2.562193 1.394286 17 C 4.415613 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356964 2.793209 19 C 4.652105 5.274685 4.383099 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675862 4.728207 5.817857 24 C 8.984566 7.655015 5.721405 4.781718 5.731446 25 C 10.335470 9.078751 7.037483 6.144286 6.998139 26 C 11.466131 10.066720 8.153641 7.278970 8.208658 27 C 12.719255 11.384051 9.385835 8.532780 9.397473 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970557 10.979506 8.725732 7.905504 8.529462 30 C 10.633698 9.609293 7.388176 6.536250 7.203784 31 C 14.321662 13.210484 11.014765 10.203595 10.893975 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846672 3.324618 4.000285 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460881 9.914790 8.191424 7.325390 8.349453 39 H 13.600376 12.179920 10.264078 9.420152 10.329767 40 H 12.338913 11.504147 9.175770 8.395574 8.896439 41 H 9.903626 9.042864 6.749712 5.919391 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404382 7.597889 8.193763 7.742209 6.632964 24 C 6.512291 7.602094 7.967306 7.351427 6.275398 25 C 7.810480 8.811151 9.054553 8.380775 7.380132 26 C 8.933378 9.969992 10.305879 9.699078 8.690957 27 C 10.152234 11.125989 11.370055 10.721732 9.768525 28 C 10.383732 11.256239 11.329550 10.592245 9.718111 29 C 9.440802 10.249308 10.208749 9.403358 8.569494 30 C 8.119851 8.985995 9.014760 8.225621 7.324368 31 C 11.740391 12.564741 12.575982 11.820893 10.998222 32 H 4.669359 4.760288 4.955139 4.908445 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255206 8.452217 9.126566 8.746875 7.656166 38 H 8.979760 10.084582 10.558460 10.036307 8.987212 39 H 11.034452 12.032165 12.335939 11.728347 10.764692 40 H 9.852327 10.562913 10.381866 9.516252 8.771438 41 H 7.449210 8.247574 8.163871 7.304155 6.439720 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214307 6.551387 7.915671 35 H 6.000131 7.045748 9.116610 8.856422 9.879506 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922914 7.113000 43 H 2.834315 3.580116 5.324618 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667854 13.848537 12.817807 11.498623 33 H 9.651447 10.999979 11.537585 10.821922 9.449275 34 H 8.924807 10.199854 10.571806 9.741472 8.399776 35 H 11.126942 12.143296 12.047519 10.909873 9.772586 36 H 6.239836 7.305650 7.291440 6.199182 4.905416 37 H 2.879744 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309899 9.456469 9.568444 8.553127 7.270724 43 H 7.830564 9.082658 9.447204 8.639386 7.314580 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951197 3.554330 0.000000 35 H 13.249065 5.565057 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419553 4.505906 5.824228 37 H 6.583623 10.697561 7.382785 6.956958 10.032739 38 H 4.569308 12.464783 9.394204 8.842055 11.410179 39 H 2.663251 14.570157 11.730614 11.014732 13.110670 40 H 2.666898 13.131347 11.434333 10.253396 11.023402 41 H 4.587896 10.720745 8.992300 7.842390 8.908588 42 H 10.889336 4.572897 3.830742 4.513565 6.136947 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519826 6.306830 4.943204 4.287525 0.000000 41 H 4.093595 4.774375 4.283360 4.942904 2.477055 42 H 2.681771 7.088141 8.474853 10.385120 8.891374 43 H 3.388164 6.151137 7.777166 9.899477 9.171077 41 42 43 41 H 0.000000 42 H 6.533131 0.000000 43 H 6.798394 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143918651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791330736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2015 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.75D-09 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000579 -0.000000041 -0.000000128 2 9 -0.000000684 0.000000962 0.000000248 3 9 0.000000514 -0.000000214 -0.000000003 4 8 -0.000000724 -0.000000109 -0.000000144 5 1 -0.000000789 0.000000179 -0.000000055 6 7 -0.000001010 -0.000000579 -0.000000351 7 7 -0.000000283 -0.000000601 -0.000000271 8 7 -0.000000502 -0.000000630 -0.000000340 9 7 0.000000258 -0.000000005 -0.000000027 10 7 0.000001505 0.000000308 0.000000331 11 6 -0.000000625 -0.000000553 -0.000000274 12 6 -0.000000940 -0.000000604 -0.000000341 13 6 -0.000000272 -0.000000609 -0.000000259 14 6 -0.000000274 -0.000000165 -0.000000086 15 6 -0.000000178 0.000000157 0.000000021 16 6 -0.000000465 0.000000443 0.000000100 17 6 -0.000000364 0.000000677 0.000000208 18 6 0.000000073 0.000000731 0.000000273 19 6 0.000000360 0.000000398 0.000000221 20 6 0.000000267 0.000000137 0.000000093 21 6 0.000000014 -0.000000123 -0.000000077 22 6 -0.000000080 -0.000000045 -0.000000040 23 6 -0.000000364 -0.000000006 -0.000000070 24 6 0.000000088 0.000000032 0.000000079 25 6 0.000000373 0.000000101 0.000000089 26 6 0.000000233 0.000000091 0.000000086 27 6 0.000000511 0.000000180 0.000000140 28 6 0.000000968 0.000000199 0.000000207 29 6 0.000001122 0.000000181 0.000000252 30 6 0.000000824 0.000000149 0.000000184 31 6 0.000001266 0.000000249 0.000000261 32 1 -0.000000555 -0.000000561 -0.000000286 33 1 -0.000001164 -0.000000594 -0.000000392 34 1 -0.000000819 0.000000429 0.000000046 35 1 0.000000122 0.000000962 0.000000371 36 1 0.000000367 -0.000000155 0.000000004 37 1 -0.000000570 0.000000017 -0.000000057 38 1 -0.000000111 0.000000045 0.000000005 39 1 0.000000407 0.000000157 0.000000114 40 1 0.000001462 0.000000223 0.000000294 41 1 0.000000943 0.000000127 0.000000186 42 1 0.000000071 -0.000000719 -0.000000251 43 1 -0.000000394 -0.000000826 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000475 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 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 46 DE= 2.14D-11 DEPred=-3.17D-12 R=-6.74D+00 Trust test=-6.74D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00089 0.00400 0.00602 0.00743 0.01183 Eigenvalues --- 0.01227 0.01528 0.01610 0.01691 0.01841 Eigenvalues --- 0.01875 0.01899 0.02078 0.02114 0.02120 Eigenvalues --- 0.02124 0.02140 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02249 0.02256 0.02260 0.02300 Eigenvalues --- 0.02351 0.02386 0.02445 0.02476 0.02540 Eigenvalues --- 0.02572 0.02630 0.03585 0.04212 0.05515 Eigenvalues --- 0.05600 0.06293 0.06360 0.07005 0.07756 Eigenvalues --- 0.08080 0.08295 0.09327 0.12807 0.13333 Eigenvalues --- 0.15544 0.15759 0.15860 0.15962 0.15978 Eigenvalues --- 0.15998 0.16005 0.16012 0.16037 0.16123 Eigenvalues --- 0.16294 0.16933 0.20616 0.21939 0.22047 Eigenvalues --- 0.22796 0.22980 0.23392 0.23630 0.23838 Eigenvalues --- 0.23906 0.24526 0.24847 0.24915 0.25022 Eigenvalues --- 0.25333 0.25344 0.25860 0.26251 0.26594 Eigenvalues --- 0.27715 0.30570 0.32893 0.34379 0.34699 Eigenvalues --- 0.34954 0.35486 0.35529 0.35800 0.35872 Eigenvalues --- 0.35913 0.35943 0.35976 0.36097 0.36243 Eigenvalues --- 0.36425 0.36595 0.37319 0.38633 0.40171 Eigenvalues --- 0.40886 0.41486 0.42227 0.42618 0.43104 Eigenvalues --- 0.43800 0.44739 0.45476 0.46159 0.46402 Eigenvalues --- 0.47217 0.47300 0.47359 0.48135 0.49342 Eigenvalues --- 0.50671 0.51712 0.52294 0.52659 0.53618 Eigenvalues --- 0.53660 0.54557 0.55257 0.56845 0.59781 Eigenvalues --- 0.61816 0.68149 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.20141586D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.86173160D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 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2.04386 A45 2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 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-3.10333 -0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05518 -0.00000 0.00000 -0.00003 -0.00003 -3.05521 D80 0.08598 -0.00000 0.00000 -0.00003 -0.00003 0.08595 D81 0.09921 -0.00000 0.00000 -0.00004 -0.00004 0.09917 D82 -3.04282 -0.00000 0.00000 -0.00003 -0.00003 -3.04285 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.341345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229535 5.328495 7.763833 2 9 0 -0.197829 7.355229 1.466905 3 9 0 3.059953 10.104031 4.835242 4 8 0 2.796904 5.893055 5.092815 5 1 0 1.849059 5.717085 5.063911 6 7 0 4.816672 6.251640 1.482631 7 7 0 4.790274 8.247133 2.541869 8 7 0 4.713040 7.232804 3.431501 9 7 0 1.925696 7.700853 8.772244 10 7 0 -0.170290 9.202915 15.904720 11 6 0 4.854873 7.605715 1.393745 12 6 0 4.716547 6.055248 2.779318 13 6 0 4.480673 7.502129 4.824285 14 6 0 2.996155 7.285831 5.186105 15 6 0 2.089119 8.057258 4.171785 16 6 0 1.295019 7.348525 3.271153 17 6 0 0.562164 8.047805 2.329091 18 6 0 0.533555 9.442841 2.311033 19 6 0 1.361794 10.105879 3.179707 20 6 0 2.146561 9.442786 4.069954 21 6 0 2.645194 7.810113 6.511781 22 6 0 2.261039 7.093778 7.631286 23 6 0 1.761914 5.489021 9.381825 24 6 0 1.653999 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073370 6.442487 12.155689 27 6 0 0.703899 6.924035 13.397257 28 6 0 0.521513 8.297123 13.582488 29 6 0 0.714231 9.178110 12.514752 30 6 0 1.083333 8.686675 11.277188 31 6 0 0.139710 8.798051 14.864289 32 1 0 4.938613 8.132768 0.458305 33 1 0 4.646407 5.110377 3.289489 34 1 0 1.287030 6.270074 3.235119 35 1 0 -0.182620 9.943206 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578546 4.616984 9.986528 38 1 0 1.218483 5.378686 12.031840 39 1 0 0.557713 6.246521 14.225637 40 1 0 0.572874 10.238831 12.662275 41 1 0 1.235085 9.356942 10.444269 42 1 0 4.766971 8.530571 5.010631 43 1 0 5.078320 6.830247 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046350 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134528 5.400647 4.152286 4.681671 7 N 6.507283 5.179982 3.420766 4.002815 4.627373 8 N 5.344463 5.290676 3.598212 2.868182 3.628299 9 N 2.595630 7.615563 4.749926 4.191102 4.206298 10 N 9.329755 14.555590 11.566322 11.690025 11.565116 11 C 7.256455 5.059436 4.615975 4.566351 5.106071 12 C 5.617720 5.250093 4.833609 3.010582 3.681875 13 C 4.293395 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486471 17 C 6.301681 1.341870 4.092409 4.156342 3.816751 18 C 7.038268 2.367615 3.632009 5.045992 4.815615 19 C 6.677618 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750970 3.867468 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641836 4.185422 2.858797 2.942181 23 C 1.691845 8.364765 6.607166 4.430582 4.324811 24 C 2.555267 8.506507 6.074565 4.887739 4.821972 25 C 3.985263 9.725374 7.072181 6.342841 6.253404 26 C 4.676120 10.802738 8.422729 7.290859 7.170859 27 C 6.050520 11.972149 9.432469 8.625970 8.497811 28 C 6.751803 12.173413 9.285629 9.112162 8.999174 29 C 6.299755 11.234307 8.082983 8.379395 8.293465 30 C 4.993477 9.982774 6.885825 6.999079 6.928897 31 C 8.174452 13.479079 10.526879 10.534770 10.414492 32 H 8.280929 5.291964 5.154884 5.575116 6.049172 33 H 5.090048 5.641613 5.462854 2.699117 3.367762 34 H 4.720607 2.551265 4.516955 2.423406 1.991520 35 H 8.016486 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123457 7.670593 5.202036 5.051292 38 H 4.386414 10.841149 8.804028 7.134847 7.004582 39 H 6.737409 12.829081 10.455673 9.409960 9.267421 40 H 7.130965 11.586434 8.213779 9.007152 8.933642 41 H 4.939844 9.308768 5.945542 6.563219 6.524858 42 H 4.926660 6.211977 2.328186 3.293085 4.053733 43 H 3.972476 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160524 2.848281 4.617138 12.003301 16 C 4.099270 3.681869 3.423736 5.548323 12.852739 17 C 4.695055 4.238150 4.371419 6.594984 13.644356 18 C 5.405100 4.427489 4.858786 6.835191 13.614010 19 C 5.447147 3.951740 4.421404 6.113805 12.848680 20 C 4.899709 3.279306 3.446514 5.019427 12.061799 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877472 23 C 8.503553 7.972649 6.867043 2.300133 7.750778 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374862 26 C 11.312069 10.464112 9.485950 3.709129 4.818909 27 C 12.622415 11.674266 10.746388 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046357 2.586853 29 C 12.128559 10.813844 10.113364 4.201940 3.503552 30 C 10.761067 9.499495 8.766032 2.820667 4.822046 31 C 14.402325 13.182310 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110048 34 H 3.940803 4.081920 3.564120 5.754544 13.086027 35 H 6.217333 5.326225 5.866945 7.741623 14.255207 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688575 38 H 11.180108 10.537799 9.466547 4.064181 5.617171 39 H 13.435883 12.586796 11.608310 5.807404 3.477006 40 H 12.605235 11.143425 10.553879 4.837747 3.484087 41 H 10.138127 8.736072 8.110921 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979556 43 H 4.005970 3.236946 2.078778 4.670601 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540365 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415616 4.629458 4.677442 3.829810 2.393157 18 C 4.784374 5.403008 5.065821 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443645 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536213 3.601775 2.560506 3.595275 23 C 8.823617 7.255589 5.675864 4.728207 5.817854 24 C 8.984567 7.655017 5.721407 4.781718 5.731443 25 C 10.335470 9.078753 7.037485 6.144286 6.998136 26 C 11.466137 10.066728 8.153652 7.278971 8.208651 27 C 12.719260 11.384058 9.385844 8.532781 9.397466 28 C 12.954594 11.803931 9.644330 8.811686 9.543389 29 C 11.970553 10.979502 8.725726 7.905502 8.529462 30 C 10.633693 9.609289 7.388168 6.536248 7.203786 31 C 14.321661 13.210486 11.014766 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587500 5.672426 6.775500 38 H 11.460892 9.914804 8.191443 7.325394 8.349444 39 H 13.600383 12.179930 10.264092 9.420154 10.329759 40 H 12.338905 11.504139 9.175757 8.395571 8.896442 41 H 9.903617 9.042855 6.749696 5.919388 6.462400 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245041 2.979392 22 C 4.473125 5.648860 6.066910 5.449583 4.267790 23 C 6.404378 7.597883 8.193757 7.742205 6.632962 24 C 6.512287 7.602089 7.967300 7.351422 6.275396 25 C 7.810475 8.811145 9.054546 8.380770 7.380129 26 C 8.933365 9.969975 10.305861 9.699066 8.690951 27 C 10.152221 11.125972 11.370038 10.721720 9.768519 28 C 10.383727 11.256232 11.329542 10.592239 9.718108 29 C 9.440805 10.249312 10.208751 9.403359 8.569494 30 C 8.119855 8.986001 9.014765 8.225623 7.324369 31 C 11.740386 12.564733 12.575974 11.820887 10.998218 32 H 4.669361 4.760291 4.955142 4.908446 4.749286 33 H 4.030068 5.121707 6.053360 5.979614 5.062422 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255202 8.452212 9.126561 8.746871 7.656164 38 H 8.979741 10.084556 10.558435 10.036291 8.987205 39 H 11.034434 12.032142 12.335916 11.728331 10.764684 40 H 9.852336 10.562925 10.381876 9.516258 8.771439 41 H 7.449223 8.247592 8.163887 7.304165 6.439724 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951994 3.747578 2.414447 30 C 5.090862 4.149326 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751313 7.325952 8.775358 34 H 3.866890 4.577495 6.214302 6.551383 7.915666 35 H 6.000128 7.045744 9.116603 8.856415 9.879497 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198257 4.836665 2.707410 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929773 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922916 7.113002 43 H 2.834317 3.580119 5.324621 5.508319 6.828131 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434868 13.667858 13.848537 12.817802 11.498619 33 H 9.651456 10.999986 11.537588 10.821919 9.449271 34 H 8.924793 10.199841 10.571802 9.741476 8.399781 35 H 11.126920 12.143274 12.047509 10.909876 9.772591 36 H 6.239839 7.305652 7.291440 6.199179 4.905412 37 H 2.879744 4.209581 5.252778 5.286097 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309911 9.456480 9.568445 8.553118 7.270714 43 H 7.830581 9.082672 9.447207 8.639379 7.314571 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955944 4.951200 3.554330 0.000000 35 H 13.249054 5.565061 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824225 37 H 6.583626 10.697561 7.382786 6.956953 10.032732 38 H 4.569308 12.464792 9.394218 8.842034 11.410148 39 H 2.663251 14.570163 11.730625 11.014714 13.110640 40 H 2.666899 13.131339 11.434326 10.253405 11.023415 41 H 4.587896 10.720737 8.992291 7.842403 8.908606 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592994 2.212043 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519820 6.306834 4.943204 4.287525 0.000000 41 H 4.093587 4.774379 4.283360 4.942903 2.477055 42 H 2.681771 7.088142 8.474875 10.385137 8.891358 43 H 3.388165 6.151139 7.777195 9.899499 9.171061 41 42 43 41 H 0.000000 42 H 6.533110 0.000000 43 H 6.798373 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145317454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792729534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2048 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3229 2758. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000000067 -0.000000137 2 9 -0.000000687 0.000000975 0.000000259 3 9 0.000000549 -0.000000159 0.000000020 4 8 -0.000000765 -0.000000104 -0.000000139 5 1 -0.000000734 0.000000182 -0.000000052 6 7 -0.000001026 -0.000000573 -0.000000365 7 7 -0.000000290 -0.000000639 -0.000000249 8 7 -0.000000471 -0.000000592 -0.000000261 9 7 0.000000238 0.000000006 0.000000060 10 7 0.000001498 0.000000310 0.000000341 11 6 -0.000000609 -0.000000577 -0.000000327 12 6 -0.000000938 -0.000000588 -0.000000358 13 6 -0.000000244 -0.000000610 -0.000000290 14 6 -0.000000328 -0.000000199 -0.000000082 15 6 -0.000000176 0.000000207 -0.000000024 16 6 -0.000000473 0.000000413 0.000000118 17 6 -0.000000383 0.000000732 0.000000192 18 6 0.000000033 0.000000699 0.000000262 19 6 0.000000360 0.000000387 0.000000203 20 6 0.000000234 0.000000100 0.000000082 21 6 0.000000040 -0.000000134 0.000000021 22 6 -0.000000052 -0.000000074 -0.000000084 23 6 -0.000000374 -0.000000021 -0.000000014 24 6 0.000000082 0.000000067 -0.000000035 25 6 0.000000391 0.000000081 0.000000097 26 6 0.000000229 0.000000089 0.000000094 27 6 0.000000527 0.000000159 0.000000142 28 6 0.000000950 0.000000227 0.000000251 29 6 0.000001104 0.000000174 0.000000243 30 6 0.000000825 0.000000155 0.000000170 31 6 0.000001282 0.000000245 0.000000244 32 1 -0.000000557 -0.000000557 -0.000000285 33 1 -0.000001160 -0.000000597 -0.000000396 34 1 -0.000000810 0.000000451 0.000000020 35 1 0.000000155 0.000000948 0.000000367 36 1 0.000000370 -0.000000159 -0.000000004 37 1 -0.000000572 0.000000033 -0.000000055 38 1 -0.000000093 0.000000054 -0.000000001 39 1 0.000000411 0.000000167 0.000000113 40 1 0.000001456 0.000000219 0.000000296 41 1 0.000000936 0.000000118 0.000000176 42 1 0.000000075 -0.000000728 -0.000000251 43 1 -0.000000408 -0.000000821 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000475 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 0.000000013 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 47 DE= -2.91D-11 DEPred=-2.34D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00096 0.00390 0.00602 0.00740 0.01181 Eigenvalues --- 0.01226 0.01528 0.01609 0.01690 0.01841 Eigenvalues --- 0.01875 0.01897 0.02078 0.02111 0.02120 Eigenvalues --- 0.02124 0.02138 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02249 0.02255 0.02259 0.02300 Eigenvalues --- 0.02351 0.02384 0.02444 0.02476 0.02540 Eigenvalues --- 0.02572 0.02631 0.03589 0.04210 0.05515 Eigenvalues --- 0.05599 0.06285 0.06351 0.06999 0.07751 Eigenvalues --- 0.08078 0.08295 0.09323 0.12806 0.13333 Eigenvalues --- 0.15523 0.15756 0.15858 0.15961 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16035 0.16124 Eigenvalues --- 0.16279 0.16917 0.20595 0.21915 0.22047 Eigenvalues --- 0.22791 0.22979 0.23388 0.23630 0.23840 Eigenvalues --- 0.23902 0.24520 0.24845 0.24916 0.25023 Eigenvalues --- 0.25325 0.25343 0.25859 0.26252 0.26603 Eigenvalues --- 0.27716 0.30564 0.32890 0.34373 0.34699 Eigenvalues --- 0.34953 0.35486 0.35528 0.35800 0.35872 Eigenvalues --- 0.35914 0.35943 0.35977 0.36099 0.36243 Eigenvalues --- 0.36423 0.36593 0.37290 0.38619 0.40165 Eigenvalues --- 0.40887 0.41484 0.42219 0.42608 0.43097 Eigenvalues --- 0.43786 0.44740 0.45466 0.46160 0.46394 Eigenvalues --- 0.47216 0.47299 0.47358 0.48142 0.49331 Eigenvalues --- 0.50647 0.51702 0.52295 0.52658 0.53600 Eigenvalues --- 0.53663 0.54556 0.55273 0.56843 0.59808 Eigenvalues --- 0.61797 0.68132 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.95951313D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55637614D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 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0.00000 0.00003 0.00003 0.09920 D82 -3.04285 0.00000 0.00000 0.00003 0.00003 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-1.595841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229525 5.328495 7.763831 2 9 0 -0.197825 7.355242 1.466899 3 9 0 3.059959 10.104031 4.835245 4 8 0 2.796896 5.893055 5.092814 5 1 0 1.849050 5.717088 5.063908 6 7 0 4.816670 6.251634 1.482632 7 7 0 4.790277 8.247127 2.541872 8 7 0 4.713039 7.232798 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202913 15.904722 11 6 0 4.854875 7.605709 1.393747 12 6 0 4.716542 6.055242 2.779320 13 6 0 4.480671 7.502123 4.824286 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348532 3.271150 17 6 0 0.562169 8.047814 2.329087 18 6 0 0.533565 9.442851 2.311029 19 6 0 1.361804 10.105885 3.179706 20 6 0 2.146567 9.442789 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761906 5.489021 9.381825 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073399 6.442489 12.155696 27 6 0 0.703928 6.924037 13.397266 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714203 9.178107 12.514746 30 6 0 1.083306 8.686672 11.277182 31 6 0 0.139713 8.798049 14.864291 32 1 0 4.938618 8.132762 0.458307 33 1 0 4.646399 5.110372 3.289490 34 1 0 1.287028 6.270080 3.235115 35 1 0 -0.182607 9.943219 1.668748 36 1 0 2.664572 8.883027 6.637771 37 1 0 1.578533 4.616985 9.986526 38 1 0 1.218536 5.378691 12.031853 39 1 0 0.557765 6.246525 14.225651 40 1 0 0.572825 10.238826 12.662264 41 1 0 1.235036 9.356938 10.444258 42 1 0 4.766972 8.530564 5.010634 43 1 0 5.078315 6.830239 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681671 7 N 6.507282 5.179980 3.420768 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749925 4.191102 4.206299 10 N 9.329755 14.555596 11.566323 11.690025 11.565117 11 C 7.256454 5.059433 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364770 6.607166 4.430582 4.324813 24 C 2.555267 8.506512 6.074565 4.887739 4.821973 25 C 3.985263 9.725380 7.072181 6.342841 6.253405 26 C 4.676120 10.802755 8.422727 7.290859 7.170865 27 C 6.050520 11.972165 9.432467 8.625970 8.497816 28 C 6.751803 12.173419 9.285629 9.112162 8.999175 29 C 6.299755 11.234303 8.082985 8.379394 8.293462 30 C 4.993477 9.982768 6.885828 6.999078 6.928893 31 C 8.174452 13.479086 10.526880 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575115 6.049171 33 H 5.090047 5.641612 5.462855 2.699117 3.367763 34 H 4.720609 2.551265 4.516955 2.423405 1.991521 35 H 8.016489 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202036 5.051294 38 H 4.386414 10.841175 8.804024 7.134847 7.004592 39 H 6.737409 12.829104 10.455671 9.409960 9.267429 40 H 7.130964 11.586421 8.213783 9.007152 8.933637 41 H 4.939843 9.308751 5.945546 6.563219 6.524851 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490444 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852743 17 C 4.695053 4.238148 4.371418 6.594988 13.644362 18 C 5.405098 4.427487 4.858785 6.835195 13.614017 19 C 5.447147 3.951739 4.421403 6.113808 12.848685 20 C 4.899710 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750777 24 C 8.872647 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312064 10.464107 9.485943 3.709128 4.818909 27 C 12.622411 11.674262 10.746382 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813849 10.113368 4.201941 3.503552 30 C 10.761070 9.499499 8.766037 2.820669 4.822045 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754547 13.086031 35 H 6.217330 5.326222 5.866944 7.741628 14.255215 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180100 10.537789 9.466535 4.064179 5.617172 39 H 13.435877 12.586789 11.608301 5.807404 3.477006 40 H 12.605240 11.143433 10.553887 4.837749 3.484087 41 H 10.138133 8.736082 8.110931 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601774 2.560506 3.595276 23 C 8.823616 7.255587 5.675862 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037483 6.144286 6.998138 26 C 11.466132 10.066722 8.153644 7.278970 8.208657 27 C 12.719256 11.384052 9.385837 8.532780 9.397472 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970556 10.979505 8.725731 7.905503 8.529462 30 C 10.633696 9.609292 7.388174 6.536250 7.203785 31 C 14.321661 13.210484 11.014765 10.203594 10.893975 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587499 5.672426 6.775502 38 H 11.460883 9.914794 8.191428 7.325391 8.349451 39 H 13.600378 12.179922 10.264081 9.420152 10.329765 40 H 12.338911 11.504145 9.175767 8.395573 8.896440 41 H 9.903624 9.042862 6.749709 5.919390 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979393 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512290 7.602093 7.967304 7.351426 6.275397 25 C 7.810479 8.811150 9.054551 8.380774 7.380131 26 C 8.933375 9.969989 10.305875 9.699075 8.690956 27 C 10.152231 11.125985 11.370052 10.721730 9.768523 28 C 10.383731 11.256237 11.329548 10.592244 9.718111 29 C 9.440803 10.249309 10.208749 9.403358 8.569494 30 C 8.119852 8.985996 9.014761 8.225622 7.324368 31 C 11.740390 12.564739 12.575980 11.820892 10.998221 32 H 4.669359 4.760288 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255205 8.452216 9.126565 8.746874 7.656166 38 H 8.979756 10.084577 10.558455 10.036304 8.987210 39 H 11.034448 12.032160 12.335935 11.728343 10.764690 40 H 9.852329 10.562916 10.381868 9.516253 8.771438 41 H 7.449212 8.247578 8.163874 7.304157 6.439721 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747578 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577498 6.214306 6.551386 7.915670 35 H 6.000130 7.045748 9.116609 8.856421 9.879504 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707411 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454838 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508316 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434864 13.667855 13.848537 12.817806 11.498622 33 H 9.651450 10.999981 11.537586 10.821921 9.449274 34 H 8.924804 10.199851 10.571806 9.741473 8.399778 35 H 11.126938 12.143292 12.047517 10.909874 9.772587 36 H 6.239836 7.305651 7.291440 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286094 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309901 9.456471 9.568444 8.553125 7.270722 43 H 7.830568 9.082661 9.447205 8.639385 7.314578 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249063 5.565057 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505905 5.824227 37 H 6.583623 10.697561 7.382785 6.956957 10.032737 38 H 4.569308 12.464785 9.394208 8.842050 11.410173 39 H 2.663251 14.570158 11.730617 11.014729 13.110664 40 H 2.666898 13.131345 11.434331 10.253398 11.023405 41 H 4.587896 10.720743 8.992298 7.842393 8.908592 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822104 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592989 2.212047 0.000000 39 H 8.304559 4.654841 2.450001 0.000000 40 H 6.519825 6.306831 4.943204 4.287525 0.000000 41 H 4.093593 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474858 10.385124 8.891371 43 H 3.388164 6.151138 7.777172 9.899482 9.171073 41 42 43 41 H 0.000000 42 H 6.533126 0.000000 43 H 6.798389 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144401749 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791813825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2796 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2471 2413. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000594 -0.000000044 -0.000000085 2 9 -0.000000679 0.000000967 0.000000255 3 9 0.000000556 -0.000000177 0.000000032 4 8 -0.000000706 -0.000000105 -0.000000146 5 1 -0.000000805 0.000000176 -0.000000055 6 7 -0.000001007 -0.000000565 -0.000000350 7 7 -0.000000286 -0.000000592 -0.000000275 8 7 -0.000000503 -0.000000628 -0.000000327 9 7 0.000000244 -0.000000003 0.000000023 10 7 0.000001506 0.000000307 0.000000329 11 6 -0.000000624 -0.000000574 -0.000000284 12 6 -0.000000941 -0.000000608 -0.000000357 13 6 -0.000000279 -0.000000615 -0.000000256 14 6 -0.000000264 -0.000000166 -0.000000115 15 6 -0.000000153 0.000000093 0.000000053 16 6 -0.000000482 0.000000429 0.000000079 17 6 -0.000000366 0.000000698 0.000000201 18 6 0.000000062 0.000000717 0.000000270 19 6 0.000000327 0.000000434 0.000000183 20 6 0.000000251 0.000000140 0.000000080 21 6 0.000000022 -0.000000129 -0.000000087 22 6 -0.000000086 -0.000000082 -0.000000015 23 6 -0.000000365 0.000000013 -0.000000070 24 6 0.000000092 -0.000000006 0.000000050 25 6 0.000000377 0.000000083 0.000000090 26 6 0.000000236 0.000000090 0.000000062 27 6 0.000000518 0.000000144 0.000000121 28 6 0.000000969 0.000000192 0.000000207 29 6 0.000001127 0.000000201 0.000000232 30 6 0.000000832 0.000000133 0.000000167 31 6 0.000001253 0.000000269 0.000000306 32 1 -0.000000556 -0.000000561 -0.000000283 33 1 -0.000001166 -0.000000598 -0.000000389 34 1 -0.000000820 0.000000430 0.000000046 35 1 0.000000130 0.000000957 0.000000376 36 1 0.000000365 -0.000000127 0.000000007 37 1 -0.000000562 0.000000056 -0.000000083 38 1 -0.000000115 0.000000066 0.000000007 39 1 0.000000403 0.000000157 0.000000120 40 1 0.000001461 0.000000235 0.000000299 41 1 0.000000944 0.000000129 0.000000186 42 1 0.000000076 -0.000000706 -0.000000248 43 1 -0.000000392 -0.000000831 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 48 DE= -2.27D-12 DEPred=-1.60D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00083 0.00401 0.00602 0.00743 0.01183 Eigenvalues --- 0.01226 0.01529 0.01610 0.01690 0.01841 Eigenvalues --- 0.01875 0.01901 0.02078 0.02114 0.02120 Eigenvalues --- 0.02124 0.02142 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02248 0.02255 0.02259 0.02301 Eigenvalues --- 0.02351 0.02385 0.02444 0.02476 0.02540 Eigenvalues --- 0.02572 0.02634 0.03597 0.04225 0.05515 Eigenvalues --- 0.05600 0.06296 0.06366 0.07010 0.07752 Eigenvalues --- 0.08080 0.08296 0.09319 0.12807 0.13333 Eigenvalues --- 0.15529 0.15759 0.15859 0.15963 0.15978 Eigenvalues --- 0.15999 0.16005 0.16012 0.16036 0.16124 Eigenvalues --- 0.16295 0.16920 0.20630 0.21926 0.22048 Eigenvalues --- 0.22790 0.22979 0.23391 0.23629 0.23846 Eigenvalues --- 0.23909 0.24521 0.24844 0.24915 0.25023 Eigenvalues --- 0.25328 0.25349 0.25860 0.26260 0.26612 Eigenvalues --- 0.27718 0.30568 0.32892 0.34367 0.34706 Eigenvalues --- 0.34953 0.35486 0.35528 0.35799 0.35872 Eigenvalues --- 0.35914 0.35943 0.35977 0.36100 0.36249 Eigenvalues --- 0.36422 0.36587 0.37275 0.38611 0.40183 Eigenvalues --- 0.40898 0.41486 0.42219 0.42613 0.43097 Eigenvalues --- 0.43788 0.44747 0.45466 0.46160 0.46389 Eigenvalues --- 0.47218 0.47299 0.47360 0.48154 0.49324 Eigenvalues --- 0.50649 0.51707 0.52298 0.52659 0.53623 Eigenvalues --- 0.53673 0.54559 0.55292 0.56842 0.59833 Eigenvalues --- 0.61795 0.68153 1.28909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.85108689D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.33902006D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 0.00000 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0.08902 -0.00000 0.00000 -0.00000 -0.00000 0.08902 D46 -3.02796 -0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 -0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20871 -0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 -0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 -0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 -0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 -0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 0.00000 0.00000 0.00000 0.00000 0.05203 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 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0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-4.050973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229542 5.328495 7.763834 2 9 0 -0.197831 7.355219 1.466909 3 9 0 3.059947 10.104032 4.835241 4 8 0 2.796910 5.893055 5.092816 5 1 0 1.849065 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482630 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170291 9.202917 15.904718 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716550 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996157 7.285831 5.186105 15 6 0 2.089118 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271155 17 6 0 0.562161 8.047797 2.329094 18 6 0 0.533548 9.442834 2.311035 19 6 0 1.361785 10.105875 3.179708 20 6 0 2.146556 9.442784 4.069955 21 6 0 2.645196 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761919 5.489021 9.381826 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073349 6.442485 12.155683 27 6 0 0.703877 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582487 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083354 8.686676 11.277193 31 6 0 0.139709 8.798052 14.864288 32 1 0 4.938610 8.132772 0.458303 33 1 0 4.646414 5.110382 3.289489 34 1 0 1.287033 6.270069 3.235122 35 1 0 -0.182630 9.943197 1.668757 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578554 4.616984 9.986529 38 1 0 1.218444 5.378683 12.031830 39 1 0 0.557674 6.246519 14.225627 40 1 0 0.572911 10.238835 12.662283 41 1 0 1.235122 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078324 6.830254 5.437948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134530 5.400647 4.152286 4.681671 7 N 6.507283 5.179983 3.420766 4.002816 4.627373 8 N 5.344464 5.290677 3.598212 2.868182 3.628299 9 N 2.595629 7.615561 4.749925 4.191102 4.206298 10 N 9.329756 14.555586 11.566321 11.690025 11.565116 11 C 7.256456 5.059437 4.615975 4.566351 5.106071 12 C 5.617721 5.250093 4.833609 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301679 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677616 3.596136 2.371612 4.844317 4.800955 20 C 5.529828 4.077980 1.362790 3.750970 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641834 4.185422 2.858797 2.942180 23 C 1.691845 8.364762 6.607166 4.430582 4.324811 24 C 2.555267 8.506504 6.074565 4.887739 4.821971 25 C 3.985263 9.725371 7.072181 6.342841 6.253403 26 C 4.676120 10.802726 8.422730 7.290859 7.170855 27 C 6.050520 11.972138 9.432469 8.625970 8.497808 28 C 6.751804 12.173409 9.285628 9.112162 8.999174 29 C 6.299756 11.234312 8.082980 8.379395 8.293468 30 C 4.993478 9.982780 6.885823 6.999079 6.928900 31 C 8.174453 13.479076 10.526878 10.534771 10.414492 32 H 8.280929 5.291966 5.154883 5.575116 6.049172 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016483 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104534 2.212755 3.368135 3.628400 37 H 2.422892 9.123454 7.670593 5.202036 5.051292 38 H 4.386415 10.841130 8.804031 7.134848 7.004576 39 H 6.737409 12.829065 10.455674 9.409960 9.267416 40 H 7.130965 11.586444 8.213775 9.007153 8.933647 41 H 4.939844 9.308781 5.945537 6.563220 6.524864 42 H 4.926661 6.211978 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548322 12.852737 17 C 4.695056 4.238151 4.371419 6.594982 13.644353 18 C 5.405101 4.427490 4.858787 6.835188 13.614006 19 C 5.447148 3.951741 4.421404 6.113803 12.848676 20 C 4.899710 3.279306 3.446514 5.019426 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622418 11.674270 10.746392 4.846337 3.499266 28 C 13.001498 11.837233 11.033777 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940804 4.081921 3.564121 5.754543 13.086026 35 H 6.217335 5.326226 5.866946 7.741620 14.255201 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688577 38 H 11.180115 10.537807 9.466556 4.064183 5.617171 39 H 13.435888 12.586802 11.608317 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138123 8.736065 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946998 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415617 4.629459 4.677443 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595274 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655019 5.721409 4.781719 5.731442 25 C 10.335471 9.078754 7.037486 6.144286 6.998134 26 C 11.466140 10.066733 8.153658 7.278973 8.208648 27 C 12.719263 11.384061 9.385850 8.532782 9.397463 28 C 12.954594 11.803932 9.644330 8.811686 9.543387 29 C 11.970550 10.979500 8.725721 7.905501 8.529463 30 C 10.633690 9.609287 7.388164 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893970 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231324 3.466337 3.773958 2.785537 2.171339 35 H 5.560203 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775499 38 H 11.460898 9.914812 8.191454 7.325396 8.349439 39 H 13.600388 12.179936 10.264100 9.420155 10.329754 40 H 12.338900 11.504135 9.175750 8.395569 8.896444 41 H 9.903612 9.042850 6.749686 5.919386 6.462403 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473124 5.648858 6.066908 5.449582 4.267789 23 C 6.404376 7.597881 8.193754 7.742203 6.632960 24 C 6.512285 7.602086 7.967297 7.351420 6.275394 25 C 7.810473 8.811142 9.054542 8.380767 7.380127 26 C 8.933358 9.969965 10.305851 9.699059 8.690948 27 C 10.152215 11.125963 11.370029 10.721714 9.768515 28 C 10.383725 11.256229 11.329538 10.592235 9.718106 29 C 9.440808 10.249315 10.208753 9.403359 8.569494 30 C 8.119859 8.986005 9.014768 8.225625 7.324369 31 C 11.740384 12.564730 12.575970 11.820883 10.998216 32 H 4.669362 4.760292 4.955144 4.908447 4.749286 33 H 4.030068 5.121707 6.053361 5.979614 5.062422 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866458 4.855436 3.892401 2.678682 37 H 7.255200 8.452210 9.126559 8.746869 7.656163 38 H 8.979730 10.084542 10.558421 10.036282 8.987201 39 H 11.034425 12.032129 12.335903 11.728322 10.764680 40 H 9.852342 10.562933 10.381883 9.516261 8.771440 41 H 7.449231 8.247603 8.163897 7.304170 6.439726 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726615 9.834126 9.943758 11.270057 33 H 4.655812 5.336203 6.751315 7.325953 8.775359 34 H 3.866890 4.577495 6.214300 6.551381 7.915665 35 H 6.000127 7.045742 9.116600 8.856411 9.879492 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114633 5.922917 7.113003 43 H 2.834317 3.580120 5.324624 5.508322 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434871 13.667860 13.848537 12.817800 11.498616 33 H 9.651461 10.999991 11.537589 10.821917 9.449269 34 H 8.924786 10.199835 10.571800 9.741479 8.399785 35 H 11.126908 12.143263 12.047504 10.909878 9.772594 36 H 6.239840 7.305653 7.291439 6.199176 4.905409 37 H 2.879743 4.209581 5.252779 5.286100 4.298074 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309919 9.456486 9.568445 8.553113 7.270708 43 H 7.830591 9.082681 9.447209 8.639374 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955943 4.951201 3.554331 0.000000 35 H 13.249049 5.565064 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824224 37 H 6.583627 10.697562 7.382787 6.956952 10.032729 38 H 4.569308 12.464797 9.394227 8.842022 11.410131 39 H 2.663251 14.570166 11.730631 11.014705 13.110624 40 H 2.666899 13.131334 11.434322 10.253411 11.023423 41 H 4.587896 10.720732 8.992286 7.842412 8.908618 42 H 10.889337 4.572897 3.830742 4.513566 6.136950 43 H 10.822108 5.149072 2.785746 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519816 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474888 10.385146 8.891348 43 H 3.388165 6.151141 7.777211 9.899511 9.171051 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145398942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792811034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1768. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2819 1356. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000600 -0.000000068 -0.000000117 2 9 -0.000000687 0.000000976 0.000000260 3 9 0.000000554 -0.000000156 0.000000024 4 8 -0.000000779 -0.000000111 -0.000000137 5 1 -0.000000718 0.000000191 -0.000000052 6 7 -0.000001032 -0.000000564 -0.000000342 7 7 -0.000000278 -0.000000610 -0.000000249 8 7 -0.000000476 -0.000000589 -0.000000237 9 7 0.000000222 -0.000000004 0.000000131 10 7 0.000001495 0.000000312 0.000000345 11 6 -0.000000615 -0.000000607 -0.000000337 12 6 -0.000000930 -0.000000608 -0.000000386 13 6 -0.000000241 -0.000000603 -0.000000300 14 6 -0.000000351 -0.000000245 -0.000000090 15 6 -0.000000153 0.000000241 -0.000000020 16 6 -0.000000482 0.000000401 0.000000117 17 6 -0.000000400 0.000000722 0.000000182 18 6 0.000000013 0.000000670 0.000000237 19 6 0.000000380 0.000000437 0.000000228 20 6 0.000000242 0.000000076 0.000000087 21 6 0.000000050 -0.000000126 0.000000046 22 6 -0.000000048 -0.000000102 -0.000000116 23 6 -0.000000382 0.000000018 -0.000000003 24 6 0.000000087 0.000000050 -0.000000071 25 6 0.000000396 0.000000065 0.000000095 26 6 0.000000234 0.000000109 0.000000063 27 6 0.000000538 0.000000109 0.000000126 28 6 0.000000950 0.000000225 0.000000245 29 6 0.000001109 0.000000194 0.000000205 30 6 0.000000830 0.000000126 0.000000163 31 6 0.000001273 0.000000262 0.000000286 32 1 -0.000000557 -0.000000551 -0.000000282 33 1 -0.000001159 -0.000000597 -0.000000396 34 1 -0.000000804 0.000000449 0.000000017 35 1 0.000000155 0.000000955 0.000000358 36 1 0.000000370 -0.000000147 -0.000000007 37 1 -0.000000569 0.000000058 -0.000000072 38 1 -0.000000094 0.000000069 0.000000005 39 1 0.000000408 0.000000172 0.000000122 40 1 0.000001454 0.000000225 0.000000305 41 1 0.000000934 0.000000117 0.000000183 42 1 0.000000075 -0.000000719 -0.000000251 43 1 -0.000000411 -0.000000823 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000016 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 49 DE= -7.73D-12 DEPred=-4.05D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00092 0.00387 0.00601 0.00740 0.01181 Eigenvalues --- 0.01225 0.01528 0.01609 0.01689 0.01841 Eigenvalues --- 0.01875 0.01898 0.02078 0.02111 0.02120 Eigenvalues --- 0.02124 0.02138 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02247 0.02255 0.02259 0.02300 Eigenvalues --- 0.02351 0.02383 0.02442 0.02475 0.02540 Eigenvalues --- 0.02572 0.02634 0.03599 0.04223 0.05515 Eigenvalues --- 0.05599 0.06284 0.06355 0.07004 0.07749 Eigenvalues --- 0.08078 0.08295 0.09316 0.12807 0.13333 Eigenvalues --- 0.15508 0.15756 0.15857 0.15961 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16034 0.16125 Eigenvalues --- 0.16278 0.16906 0.20602 0.21900 0.22047 Eigenvalues --- 0.22785 0.22978 0.23385 0.23629 0.23848 Eigenvalues --- 0.23905 0.24515 0.24843 0.24917 0.25023 Eigenvalues --- 0.25319 0.25349 0.25859 0.26260 0.26621 Eigenvalues --- 0.27718 0.30565 0.32889 0.34363 0.34700 Eigenvalues --- 0.34952 0.35487 0.35529 0.35799 0.35872 Eigenvalues --- 0.35915 0.35943 0.35977 0.36101 0.36251 Eigenvalues --- 0.36419 0.36582 0.37248 0.38598 0.40173 Eigenvalues --- 0.40901 0.41481 0.42198 0.42607 0.43086 Eigenvalues --- 0.43782 0.44753 0.45457 0.46160 0.46385 Eigenvalues --- 0.47217 0.47297 0.47362 0.48164 0.49312 Eigenvalues --- 0.50642 0.51703 0.52298 0.52658 0.53607 Eigenvalues --- 0.53673 0.54563 0.55299 0.56841 0.59859 Eigenvalues --- 0.61787 0.68133 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.82874904D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.15341257D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 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0.00000 0.00004 0.00004 0.09919 D82 -3.04287 0.00000 0.00000 0.00004 0.00004 -3.04283 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.660336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763831 2 9 0 -0.197826 7.355236 1.466901 3 9 0 3.059955 10.104032 4.835244 4 8 0 2.796899 5.893055 5.092814 5 1 0 1.849054 5.717087 5.063909 6 7 0 4.816671 6.251637 1.482632 7 7 0 4.790276 8.247129 2.541871 8 7 0 4.713039 7.232801 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202914 15.904722 11 6 0 4.854874 7.605712 1.393747 12 6 0 4.716545 6.055244 2.779320 13 6 0 4.480672 7.502126 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348529 3.271151 17 6 0 0.562167 8.047810 2.329088 18 6 0 0.533561 9.442846 2.311030 19 6 0 1.361799 10.105883 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261036 7.093777 7.631286 23 6 0 1.761908 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073387 6.442488 12.155693 27 6 0 0.703916 6.924036 13.397262 28 6 0 0.521515 8.297123 13.582489 29 6 0 0.714215 9.178108 12.514749 30 6 0 1.083317 8.686673 11.277185 31 6 0 0.139713 8.798050 14.864291 32 1 0 4.938616 8.132764 0.458307 33 1 0 4.646403 5.110374 3.289491 34 1 0 1.287029 6.270077 3.235116 35 1 0 -0.182612 9.943213 1.668749 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986527 38 1 0 1.218514 5.378689 12.031847 39 1 0 0.557744 6.246523 14.225645 40 1 0 0.572847 10.238828 12.662269 41 1 0 1.235056 9.356940 10.444263 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078317 6.830243 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681671 7 N 6.507283 5.179980 3.420768 4.002815 4.627373 8 N 5.344463 5.290676 3.598214 2.868182 3.628299 9 N 2.595630 7.615566 4.749925 4.191102 4.206299 10 N 9.329755 14.555595 11.566322 11.690025 11.565117 11 C 7.256455 5.059433 4.615977 4.566350 5.106070 12 C 5.617720 5.250092 4.833611 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816752 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185422 2.858797 2.942181 23 C 1.691845 8.364768 6.607166 4.430582 4.324813 24 C 2.555267 8.506511 6.074564 4.887739 4.821973 25 C 3.985263 9.725379 7.072181 6.342841 6.253405 26 C 4.676120 10.802749 8.422727 7.290859 7.170863 27 C 6.050520 11.972160 9.432468 8.625970 8.497814 28 C 6.751803 12.173418 9.285629 9.112162 8.999175 29 C 6.299755 11.234306 8.082984 8.379395 8.293464 30 C 4.993477 9.982772 6.885826 6.999079 6.928895 31 C 8.174452 13.479084 10.526879 10.534770 10.414493 32 H 8.280929 5.291961 5.154885 5.575115 6.049171 33 H 5.090048 5.641613 5.462855 2.699117 3.367763 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123460 7.670593 5.202036 5.051294 38 H 4.386414 10.841165 8.804025 7.134847 7.004588 39 H 6.737409 12.829095 10.455671 9.409960 9.267426 40 H 7.130965 11.586428 8.213781 9.007152 8.933640 41 H 4.939843 9.308759 5.945544 6.563219 6.524854 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852742 17 C 4.695054 4.238149 4.371418 6.594987 13.644361 18 C 5.405099 4.427487 4.858786 6.835194 13.614016 19 C 5.447147 3.951740 4.421404 6.113807 12.848683 20 C 4.899710 3.279306 3.446514 5.019428 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312066 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674264 10.746384 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113366 4.201941 3.503552 30 C 10.761069 9.499497 8.766034 2.820668 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940801 4.081918 3.564119 5.754546 13.086031 35 H 6.217331 5.326223 5.866944 7.741627 14.255214 36 H 6.175047 4.658259 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180103 10.537793 9.466539 4.064180 5.617172 39 H 13.435880 12.586792 11.608305 5.807404 3.477006 40 H 12.605238 11.143430 10.553883 4.837748 3.484087 41 H 10.138130 8.736078 8.110927 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356964 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655017 5.721406 4.781718 5.731445 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466134 10.066724 8.153647 7.278971 8.208655 27 C 12.719258 11.384054 9.385840 8.532781 9.397470 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970554 10.979504 8.725728 7.905502 8.529462 30 C 10.633695 9.609291 7.388171 6.536249 7.203785 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000285 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669682 7.991215 6.587500 5.672426 6.775502 38 H 11.460887 9.914798 8.191434 7.325392 8.349448 39 H 13.600380 12.179925 10.264086 9.420153 10.329763 40 H 12.338908 11.504142 9.175762 8.395572 8.896441 41 H 9.903621 9.042859 6.749703 5.919389 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404380 7.597886 8.193760 7.742207 6.632963 24 C 6.512289 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054550 8.380773 7.380131 26 C 8.933371 9.969984 10.305870 9.699072 8.690954 27 C 10.152228 11.125980 11.370047 10.721726 9.768522 28 C 10.383730 11.256236 11.329547 10.592242 9.718110 29 C 9.440805 10.249311 10.208751 9.403359 8.569494 30 C 8.119854 8.985999 9.014764 8.225623 7.324369 31 C 11.740389 12.564738 12.575979 11.820891 10.998220 32 H 4.669359 4.760288 4.955139 4.908445 4.749286 33 H 4.030068 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678684 37 H 7.255204 8.452215 9.126564 8.746873 7.656165 38 H 8.979750 10.084569 10.558448 10.036299 8.987208 39 H 11.034443 12.032153 12.335928 11.728339 10.764688 40 H 9.852333 10.562921 10.381873 9.516256 8.771439 41 H 7.449217 8.247585 8.163881 7.304161 6.439722 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336202 6.751313 7.325951 8.775357 34 H 3.866891 4.577497 6.214305 6.551385 7.915669 35 H 6.000130 7.045747 9.116607 8.856419 9.879502 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735020 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114632 5.922915 7.113000 43 H 2.834316 3.580117 5.324620 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498620 33 H 9.651452 10.999983 11.537586 10.821920 9.449273 34 H 8.924801 10.199848 10.571805 9.741475 8.399780 35 H 11.126932 12.143286 12.047515 10.909876 9.772590 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252777 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309905 9.456474 9.568444 8.553122 7.270718 43 H 7.830573 9.082665 9.447205 8.639382 7.314574 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951198 3.554330 0.000000 35 H 13.249061 5.565058 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824227 37 H 6.583624 10.697561 7.382786 6.956956 10.032735 38 H 4.569308 12.464788 9.394212 8.842044 11.410164 39 H 2.663251 14.570160 11.730620 11.014724 13.110655 40 H 2.666899 13.131342 11.434329 10.253402 11.023411 41 H 4.587896 10.720740 8.992295 7.842398 8.908599 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212046 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474865 10.385129 8.891365 43 H 3.388164 6.151139 7.777181 9.899488 9.171067 41 42 43 41 H 0.000000 42 H 6.533119 0.000000 43 H 6.798382 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144401471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791813554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2853 2706. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3278 1770. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000621 0.000000037 0.000000002 2 9 -0.000000730 0.000000897 0.000000178 3 9 0.000000601 -0.000000120 0.000000095 4 8 -0.000000826 -0.000000114 -0.000000129 5 1 -0.000000702 0.000000178 -0.000000075 6 7 -0.000000992 -0.000000621 -0.000000374 7 7 -0.000000286 -0.000000647 -0.000000216 8 7 -0.000000493 -0.000000633 -0.000000353 9 7 0.000000313 -0.000000254 -0.000000210 10 7 0.000001526 0.000000281 0.000000261 11 6 -0.000000626 -0.000000533 -0.000000289 12 6 -0.000000961 -0.000000574 -0.000000282 13 6 -0.000000237 -0.000000608 -0.000000220 14 6 -0.000000350 -0.000000062 0.000000161 15 6 -0.000000099 -0.000000099 0.000000099 16 6 -0.000000400 0.000000491 0.000000150 17 6 -0.000000399 0.000000520 0.000000222 18 6 -0.000000165 0.000000285 0.000000009 19 6 0.000000389 0.000001558 0.000000229 20 6 0.000000426 -0.000000386 0.000000271 21 6 -0.000000077 -0.000000217 0.000000110 22 6 -0.000000040 0.000000164 -0.000000078 23 6 -0.000000323 -0.000000047 -0.000000199 24 6 0.000000122 0.000000212 -0.000000090 25 6 0.000000363 0.000000105 0.000000125 26 6 0.000000210 0.000000066 0.000000149 27 6 0.000000479 0.000000324 0.000000169 28 6 0.000000961 0.000000208 0.000000232 29 6 0.000001113 0.000000088 0.000000359 30 6 0.000000820 0.000000213 0.000000210 31 6 0.000001305 0.000000197 0.000000130 32 1 -0.000000553 -0.000000546 -0.000000319 33 1 -0.000001164 -0.000000578 -0.000000408 34 1 -0.000000826 0.000000455 0.000000036 35 1 0.000000061 0.000001055 0.000000304 36 1 0.000000377 -0.000000321 -0.000000030 37 1 -0.000000560 0.000000069 -0.000000079 38 1 -0.000000126 0.000000069 -0.000000004 39 1 0.000000404 0.000000178 0.000000056 40 1 0.000001486 0.000000170 0.000000275 41 1 0.000000952 0.000000089 0.000000216 42 1 0.000000072 -0.000000770 -0.000000272 43 1 -0.000000425 -0.000000781 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001558 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000099 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 50 DE= -9.55D-12 DEPred=-2.66D-12 R= 3.59D+00 Trust test= 3.59D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00064 0.00409 0.00601 0.00751 0.01184 Eigenvalues --- 0.01223 0.01530 0.01610 0.01688 0.01841 Eigenvalues --- 0.01876 0.01910 0.02078 0.02116 0.02120 Eigenvalues --- 0.02126 0.02146 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02247 0.02255 0.02259 0.02302 Eigenvalues --- 0.02353 0.02386 0.02448 0.02477 0.02540 Eigenvalues --- 0.02572 0.02641 0.03606 0.04262 0.05517 Eigenvalues --- 0.05605 0.06311 0.06393 0.07031 0.07769 Eigenvalues --- 0.08081 0.08296 0.09311 0.12828 0.13397 Eigenvalues --- 0.15539 0.15768 0.15861 0.15966 0.15980 Eigenvalues --- 0.15999 0.16005 0.16012 0.16036 0.16125 Eigenvalues --- 0.16331 0.16882 0.20671 0.21946 0.22050 Eigenvalues --- 0.22788 0.22980 0.23379 0.23630 0.23859 Eigenvalues --- 0.23915 0.24529 0.24844 0.24917 0.25035 Eigenvalues --- 0.25326 0.25373 0.25862 0.26293 0.26640 Eigenvalues --- 0.27727 0.30617 0.32904 0.34364 0.34714 Eigenvalues --- 0.34954 0.35488 0.35525 0.35800 0.35872 Eigenvalues --- 0.35916 0.35950 0.35977 0.36102 0.36253 Eigenvalues --- 0.36421 0.36577 0.37246 0.38605 0.40265 Eigenvalues --- 0.40886 0.41500 0.42219 0.42609 0.43085 Eigenvalues --- 0.43867 0.44734 0.45484 0.46161 0.46406 Eigenvalues --- 0.47221 0.47286 0.47374 0.48299 0.49311 Eigenvalues --- 0.50723 0.51815 0.52327 0.52701 0.53648 Eigenvalues --- 0.53668 0.54575 0.55258 0.56841 0.59902 Eigenvalues --- 0.61811 0.68187 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.75494900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25723 0.74277 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 -0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.133670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229537 5.328495 7.763833 2 9 0 -0.197829 7.355223 1.466906 3 9 0 3.059948 10.104032 4.835242 4 8 0 2.796907 5.893055 5.092816 5 1 0 1.849062 5.717083 5.063911 6 7 0 4.816674 6.251642 1.482631 7 7 0 4.790273 8.247136 2.541869 8 7 0 4.713040 7.232807 3.431501 9 7 0 1.925696 7.700853 8.772244 10 7 0 -0.170289 9.202916 15.904719 11 6 0 4.854873 7.605718 1.393745 12 6 0 4.716549 6.055250 2.779319 13 6 0 4.480673 7.502131 4.824285 14 6 0 2.996155 7.285831 5.186105 15 6 0 2.089118 8.057256 4.171785 16 6 0 1.295019 7.348522 3.271154 17 6 0 0.562163 8.047800 2.329092 18 6 0 0.533551 9.442837 2.311034 19 6 0 1.361788 10.105877 3.179708 20 6 0 2.146557 9.442785 4.069955 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631286 23 6 0 1.761915 5.489021 9.381825 24 6 0 1.653999 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081499 26 6 0 1.073358 6.442486 12.155686 27 6 0 0.703887 6.924035 13.397254 28 6 0 0.521514 8.297124 13.582488 29 6 0 0.714243 9.178111 12.514754 30 6 0 1.083345 8.686676 11.277191 31 6 0 0.139711 8.798051 14.864289 32 1 0 4.938612 8.132770 0.458304 33 1 0 4.646411 5.110380 3.289490 34 1 0 1.287033 6.270071 3.235120 35 1 0 -0.182626 9.943200 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578549 4.616984 9.986528 38 1 0 1.218461 5.378684 12.031834 39 1 0 0.557692 6.246520 14.225631 40 1 0 0.572896 10.238833 12.662280 41 1 0 1.235106 9.356944 10.444274 42 1 0 4.766969 8.530574 5.010631 43 1 0 5.078322 6.830252 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134529 5.400648 4.152286 4.681671 7 N 6.507283 5.179982 3.420768 4.002816 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615562 4.749924 4.191102 4.206299 10 N 9.329755 14.555590 11.566320 11.690025 11.565117 11 C 7.256456 5.059436 4.615976 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844318 4.800955 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185421 2.858797 2.942181 23 C 1.691845 8.364763 6.607165 4.430582 4.324812 24 C 2.555267 8.506506 6.074564 4.887739 4.821972 25 C 3.985263 9.725373 7.072180 6.342841 6.253404 26 C 4.676120 10.802732 8.422728 7.290859 7.170858 27 C 6.050520 11.972144 9.432468 8.625969 8.497810 28 C 6.751803 12.173412 9.285627 9.112162 8.999175 29 C 6.299755 11.234312 8.082980 8.379395 8.293467 30 C 4.993478 9.982778 6.885823 6.999079 6.928900 31 C 8.174453 13.479079 10.526877 10.534770 10.414493 32 H 8.280929 5.291965 5.154885 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104535 2.212754 3.368135 3.628400 37 H 2.422892 9.123455 7.670592 5.202035 5.051293 38 H 4.386414 10.841139 8.804029 7.134847 7.004579 39 H 6.737409 12.829073 10.455673 9.409960 9.267419 40 H 7.130965 11.586441 8.213776 9.007153 8.933646 41 H 4.939844 9.308777 5.945538 6.563220 6.524863 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003300 16 C 4.099270 3.681869 3.423736 5.548323 12.852738 17 C 4.695056 4.238151 4.371419 6.594983 13.644356 18 C 5.405101 4.427490 4.858786 6.835190 13.614009 19 C 5.447149 3.951742 4.421405 6.113804 12.848678 20 C 4.899710 3.279307 3.446514 5.019426 12.061798 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289838 9.285449 8.391417 2.432634 5.374862 26 C 11.312070 10.464114 9.485952 3.709130 4.818909 27 C 12.622416 11.674268 10.746390 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046357 2.586853 29 C 12.128558 10.813842 10.113362 4.201940 3.503552 30 C 10.761066 9.499493 8.766030 2.820667 4.822045 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110048 34 H 3.940803 4.081920 3.564120 5.754544 13.086028 35 H 6.217334 5.326226 5.866946 7.741622 14.255206 36 H 6.175047 4.658259 4.147243 2.549402 9.696139 37 H 9.245206 8.883475 7.722432 3.332453 7.688575 38 H 11.180111 10.537803 9.466551 4.064182 5.617171 39 H 13.435885 12.586799 11.608313 5.807405 3.477006 40 H 12.605233 11.143422 10.553875 4.837747 3.484087 41 H 10.138125 8.736068 8.110917 2.452598 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236945 2.078778 4.670601 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415617 4.629459 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652107 5.274686 4.383100 3.827460 2.389576 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255589 5.675864 4.728207 5.817853 24 C 8.984567 7.655018 5.721408 4.781718 5.731443 25 C 10.335470 9.078753 7.037485 6.144286 6.998135 26 C 11.466138 10.066730 8.153655 7.278972 8.208649 27 C 12.719261 11.384059 9.385847 8.532781 9.397465 28 C 12.954594 11.803931 9.644329 8.811686 9.543388 29 C 11.970551 10.979501 8.725723 7.905501 8.529463 30 C 10.633691 9.609288 7.388165 6.536247 7.203787 31 C 14.321661 13.210485 11.014765 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587500 5.672425 6.775499 38 H 11.460895 9.914808 8.191449 7.325395 8.349441 39 H 13.600386 12.179933 10.264096 9.420154 10.329756 40 H 12.338902 11.504136 9.175752 8.395570 8.896444 41 H 9.903614 9.042852 6.749690 5.919387 6.462402 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759679 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066909 5.449583 4.267789 23 C 6.404377 7.597882 8.193756 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275394 25 C 7.810474 8.811144 9.054544 8.380768 7.380128 26 C 8.933361 9.969970 10.305856 9.699062 8.690949 27 C 10.152218 11.125967 11.370034 10.721717 9.768517 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440808 10.249315 10.208753 9.403359 8.569494 30 C 8.119858 8.986004 9.014767 8.225625 7.324369 31 C 11.740386 12.564733 12.575972 11.820885 10.998217 32 H 4.669361 4.760292 4.955143 4.908447 4.749287 33 H 4.030068 5.121708 6.053361 5.979615 5.062423 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855438 3.892402 2.678683 37 H 7.255201 8.452211 9.126559 8.746870 7.656163 38 H 8.979735 10.084548 10.558428 10.036286 8.987202 39 H 11.034430 12.032135 12.335909 11.728326 10.764682 40 H 9.852340 10.562931 10.381881 9.516260 8.771440 41 H 7.449228 8.247599 8.163893 7.304168 6.439725 42 H 4.059244 5.010401 5.103124 4.174820 2.929772 43 H 4.390556 5.616325 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530397 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605954 5.684295 4.216198 32 H 6.481393 7.726614 9.834126 9.943757 11.270057 33 H 4.655812 5.336203 6.751314 7.325952 8.775358 34 H 3.866891 4.577496 6.214302 6.551382 7.915666 35 H 6.000128 7.045744 9.116601 8.856413 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838147 3.485321 1.076911 2.222893 2.928431 38 H 6.198258 4.836666 2.707409 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454833 3.753313 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922916 7.113002 43 H 2.834316 3.580119 5.324623 5.508320 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434869 13.667859 13.848537 12.817801 11.498617 33 H 9.651458 10.999988 11.537588 10.821917 9.449270 34 H 8.924790 10.199839 10.571802 9.741479 8.399784 35 H 11.126915 12.143269 12.047508 10.909879 9.772594 36 H 6.239839 7.305652 7.291439 6.199177 4.905410 37 H 2.879743 4.209581 5.252778 5.286098 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309915 9.456482 9.568445 8.553115 7.270711 43 H 7.830586 9.082676 9.447207 8.639375 7.314567 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951200 3.554330 0.000000 35 H 13.249053 5.565063 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824226 37 H 6.583626 10.697562 7.382787 6.956953 10.032730 38 H 4.569308 12.464795 9.394222 8.842028 11.410139 39 H 2.663251 14.570164 11.730628 11.014710 13.110632 40 H 2.666899 13.131336 11.434323 10.253410 11.023421 41 H 4.587896 10.720734 8.992288 7.842410 8.908614 42 H 10.889336 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531071 0.000000 38 H 6.592995 2.212042 0.000000 39 H 8.304562 4.654839 2.450000 0.000000 40 H 6.519818 6.306836 4.943204 4.287525 0.000000 41 H 4.093585 4.774380 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474882 10.385141 8.891352 43 H 3.388164 6.151141 7.777203 9.899504 9.171055 41 42 43 41 H 0.000000 42 H 6.533102 0.000000 43 H 6.798365 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145167654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792579749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000024 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 958 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2895 913. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000077 -0.000000139 2 9 -0.000000684 0.000000979 0.000000261 3 9 0.000000453 -0.000000244 -0.000000061 4 8 -0.000000726 -0.000000139 -0.000000146 5 1 -0.000000771 0.000000196 -0.000000052 6 7 -0.000001007 -0.000000561 -0.000000316 7 7 -0.000000288 -0.000000575 -0.000000287 8 7 -0.000000470 -0.000000625 -0.000000272 9 7 0.000000214 0.000000025 0.000000150 10 7 0.000001487 0.000000326 0.000000379 11 6 -0.000000629 -0.000000582 -0.000000311 12 6 -0.000000961 -0.000000629 -0.000000395 13 6 -0.000000245 -0.000000601 -0.000000294 14 6 -0.000000325 -0.000000235 -0.000000116 15 6 -0.000000192 0.000000321 -0.000000053 16 6 -0.000000479 0.000000408 0.000000113 17 6 -0.000000387 0.000000705 0.000000183 18 6 0.000000086 0.000000782 0.000000299 19 6 0.000000397 0.000000210 0.000000264 20 6 0.000000292 0.000000223 0.000000102 21 6 0.000000064 -0.000000103 -0.000000069 22 6 -0.000000068 -0.000000131 -0.000000096 23 6 -0.000000392 0.000000044 -0.000000005 24 6 0.000000083 -0.000000001 0.000000064 25 6 0.000000388 0.000000075 0.000000069 26 6 0.000000245 0.000000116 0.000000049 27 6 0.000000538 0.000000111 0.000000119 28 6 0.000000956 0.000000222 0.000000233 29 6 0.000001115 0.000000202 0.000000199 30 6 0.000000820 0.000000106 0.000000176 31 6 0.000001275 0.000000249 0.000000254 32 1 -0.000000554 -0.000000559 -0.000000274 33 1 -0.000001162 -0.000000597 -0.000000390 34 1 -0.000000811 0.000000422 0.000000029 35 1 0.000000147 0.000000954 0.000000366 36 1 0.000000367 -0.000000109 0.000000005 37 1 -0.000000571 0.000000043 -0.000000073 38 1 -0.000000097 0.000000063 0.000000012 39 1 0.000000413 0.000000160 0.000000129 40 1 0.000001449 0.000000233 0.000000301 41 1 0.000000931 0.000000131 0.000000181 42 1 0.000000073 -0.000000700 -0.000000244 43 1 -0.000000398 -0.000000838 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001487 RMS 0.000000476 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 0.000000026 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 51 DE= 3.32D-11 DEPred=-1.13D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00097 0.00371 0.00601 0.00733 0.01180 Eigenvalues --- 0.01224 0.01527 0.01608 0.01688 0.01841 Eigenvalues --- 0.01875 0.01895 0.02078 0.02105 0.02120 Eigenvalues --- 0.02123 0.02134 0.02182 0.02188 0.02225 Eigenvalues --- 0.02229 0.02246 0.02254 0.02259 0.02300 Eigenvalues --- 0.02353 0.02384 0.02441 0.02475 0.02540 Eigenvalues --- 0.02573 0.02636 0.03608 0.04235 0.05515 Eigenvalues --- 0.05599 0.06267 0.06346 0.07007 0.07744 Eigenvalues --- 0.08076 0.08289 0.09309 0.12806 0.13331 Eigenvalues --- 0.15475 0.15755 0.15855 0.15964 0.15974 Eigenvalues --- 0.15999 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16253 0.16878 0.20549 0.21869 0.22047 Eigenvalues --- 0.22767 0.22976 0.23383 0.23627 0.23855 Eigenvalues --- 0.23902 0.24512 0.24842 0.24917 0.25026 Eigenvalues --- 0.25304 0.25362 0.25860 0.26259 0.26641 Eigenvalues --- 0.27722 0.30555 0.32882 0.34356 0.34705 Eigenvalues --- 0.34952 0.35488 0.35533 0.35799 0.35872 Eigenvalues --- 0.35915 0.35943 0.35976 0.36103 0.36255 Eigenvalues --- 0.36413 0.36575 0.37195 0.38578 0.40218 Eigenvalues --- 0.40885 0.41493 0.42194 0.42580 0.43064 Eigenvalues --- 0.43742 0.44767 0.45491 0.46161 0.46375 Eigenvalues --- 0.47220 0.47295 0.47378 0.48227 0.49318 Eigenvalues --- 0.50711 0.51714 0.52300 0.52667 0.53588 Eigenvalues --- 0.53693 0.54567 0.55312 0.56835 0.59922 Eigenvalues --- 0.61767 0.68140 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.88299358D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.66010368D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 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-3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-4.971899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229521 5.328495 7.763830 2 9 0 -0.197821 7.355245 1.466893 3 9 0 3.059959 10.104031 4.835246 4 8 0 2.796891 5.893056 5.092814 5 1 0 1.849045 5.717090 5.063907 6 7 0 4.816669 6.251632 1.482635 7 7 0 4.790278 8.247125 2.541873 8 7 0 4.713038 7.232796 3.431505 9 7 0 1.925693 7.700853 8.772245 10 7 0 -0.170284 9.202911 15.904724 11 6 0 4.854876 7.605707 1.393749 12 6 0 4.716541 6.055240 2.779322 13 6 0 4.480669 7.502121 4.824288 14 6 0 2.996148 7.285830 5.186105 15 6 0 2.089119 8.057262 4.171782 16 6 0 1.295020 7.348534 3.271147 17 6 0 0.562172 8.047817 2.329083 18 6 0 0.533570 9.442853 2.311024 19 6 0 1.361808 10.105888 3.179703 20 6 0 2.146568 9.442790 4.069953 21 6 0 2.645189 7.810112 6.511781 22 6 0 2.261032 7.093778 7.631286 23 6 0 1.761903 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081501 26 6 0 1.073409 6.442490 12.155699 27 6 0 0.703940 6.924037 13.397269 28 6 0 0.521516 8.297121 13.582491 29 6 0 0.714195 9.178105 12.514746 30 6 0 1.083297 8.686671 11.277181 31 6 0 0.139715 8.798048 14.864293 32 1 0 4.938621 8.132759 0.458309 33 1 0 4.646396 5.110370 3.289493 34 1 0 1.287027 6.270082 3.235112 35 1 0 -0.182599 9.943223 1.668741 36 1 0 2.664569 8.883027 6.637771 37 1 0 1.578529 4.616985 9.986526 38 1 0 1.218555 5.378693 12.031857 39 1 0 0.557785 6.246525 14.225656 40 1 0 0.572810 10.238823 12.662262 41 1 0 1.235019 9.356936 10.444255 42 1 0 4.766970 8.530562 5.010635 43 1 0 5.078311 6.830238 5.437954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046355 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754152 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134523 5.400650 4.152285 4.681671 7 N 6.507281 5.179977 3.420769 4.002815 4.627373 8 N 5.344461 5.290674 3.598215 2.868182 3.628299 9 N 2.595630 7.615571 4.749925 4.191102 4.206300 10 N 9.329754 14.555604 11.566324 11.690025 11.565118 11 C 7.256453 5.059430 4.615978 4.566350 5.106070 12 C 5.617717 5.250089 4.833611 3.010582 3.681875 13 C 4.293393 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513169 3.611004 2.360504 2.456223 2.515935 16 C 5.013786 2.341784 3.626869 2.773536 2.486472 17 C 6.301686 1.341870 4.092409 4.156342 3.816752 18 C 7.038273 2.367615 3.632009 5.045992 4.815615 19 C 6.677622 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641842 4.185421 2.858797 2.942182 23 C 1.691845 8.364774 6.607166 4.430582 4.324814 24 C 2.555267 8.506517 6.074564 4.887739 4.821974 25 C 3.985263 9.725386 7.072181 6.342840 6.253406 26 C 4.676119 10.802765 8.422726 7.290859 7.170867 27 C 6.050519 11.972175 9.432467 8.625969 8.497818 28 C 6.751803 12.173426 9.285630 9.112162 8.999176 29 C 6.299754 11.234306 8.082986 8.379394 8.293461 30 C 4.993477 9.982771 6.885829 6.999078 6.928893 31 C 8.174452 13.479093 10.526880 10.534770 10.414494 32 H 8.280927 5.291957 5.154887 5.575115 6.049171 33 H 5.090045 5.641611 5.462856 2.699117 3.367763 34 H 4.720611 2.551265 4.516955 2.423405 1.991521 35 H 8.016492 2.595882 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123466 7.670593 5.202036 5.051295 38 H 4.386414 10.841187 8.804022 7.134847 7.004595 39 H 6.737408 12.829116 10.455670 9.409960 9.267432 40 H 7.130964 11.586422 8.213785 9.007152 8.933636 41 H 4.939843 9.308750 5.945548 6.563218 6.524849 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972472 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879083 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439290 12 C 1.315292 2.205942 1.346103 6.812635 14.354967 13 C 3.583750 2.420806 1.437490 4.706778 12.136726 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234542 3.160523 2.848281 4.617142 12.003306 16 C 4.099266 3.681865 3.423734 5.548329 12.852747 17 C 4.695051 4.238147 4.371417 6.594992 13.644368 18 C 5.405096 4.427485 4.858784 6.835199 13.614024 19 C 5.447146 3.951738 4.421403 6.113811 12.848690 20 C 4.899709 3.279306 3.446514 5.019430 12.061805 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799087 4.865164 1.335208 8.877473 23 C 8.503550 7.972648 6.867040 2.300133 7.750777 24 C 8.872645 7.990541 7.034087 1.341539 6.842957 25 C 10.289835 9.285448 8.391414 2.432634 5.374862 26 C 11.312061 10.464104 9.485940 3.709128 4.818909 27 C 12.622408 11.674259 10.746379 4.846336 3.499266 28 C 13.001496 11.837232 11.033774 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499501 8.766037 2.820669 4.822045 31 C 14.402323 13.182309 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646307 14.110045 34 H 3.940798 4.081916 3.564118 5.754549 13.086035 35 H 6.217328 5.326220 5.866942 7.741634 14.255225 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245203 8.883473 7.722429 3.332453 7.688572 38 H 11.180096 10.537784 9.466529 4.064178 5.617172 39 H 13.435874 12.586785 11.608297 5.807403 3.477006 40 H 12.605241 11.143436 10.553889 4.837749 3.484087 41 H 10.138135 8.736085 8.110934 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670596 11.946991 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032782 3.690705 3.547421 2.562193 1.394286 17 C 4.415611 4.629456 4.677441 3.829810 2.393157 18 C 4.784369 5.403006 5.065819 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601773 2.560506 3.595278 23 C 8.823615 7.255585 5.675861 4.728207 5.817858 24 C 8.984565 7.655014 5.721404 4.781718 5.731447 25 C 10.335469 9.078749 7.037481 6.144286 6.998140 26 C 11.466130 10.066719 8.153639 7.278969 8.208660 27 C 12.719254 11.384049 9.385833 8.532780 9.397475 28 C 12.954593 11.803929 9.644327 8.811686 9.543394 29 C 11.970557 10.979505 8.725731 7.905503 8.529464 30 C 10.633697 9.609293 7.388175 6.536250 7.203786 31 C 14.321661 13.210483 11.014763 10.203594 10.893977 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231318 3.466333 3.773956 2.785536 2.171339 35 H 5.560194 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775504 38 H 11.460879 9.914788 8.191422 7.325389 8.349455 39 H 13.600375 12.179918 10.264076 9.420151 10.329769 40 H 12.338913 11.504146 9.175769 8.395574 8.896441 41 H 9.903627 9.042864 6.749712 5.919391 6.462396 42 H 3.734294 3.332945 1.083690 2.171626 2.845799 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473130 5.648865 6.066915 5.449587 4.267792 23 C 6.404384 7.597891 8.193766 7.742211 6.632965 24 C 6.512294 7.602098 7.967309 7.351429 6.275399 25 C 7.810483 8.811155 9.054557 8.380778 7.380134 26 C 8.933381 9.969997 10.305883 9.699081 8.690959 27 C 10.152237 11.125993 11.370061 10.721736 9.768527 28 C 10.383735 11.256243 11.329555 10.592249 9.718114 29 C 9.440805 10.249312 10.208753 9.403361 8.569496 30 C 8.119853 8.985999 9.014764 8.225625 7.324370 31 C 11.740394 12.564745 12.575987 11.820897 10.998224 32 H 4.669357 4.760285 4.955136 4.908443 4.749285 33 H 4.030066 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892405 2.678684 37 H 7.255208 8.452220 9.126569 8.746877 7.656167 38 H 8.979764 10.084587 10.558465 10.036310 8.987214 39 H 11.034455 12.032170 12.335945 11.728351 10.764694 40 H 9.852330 10.562917 10.381870 9.516256 8.771440 41 H 7.449212 8.247578 8.163875 7.304158 6.439722 42 H 4.059243 5.010399 5.103122 4.174817 2.929770 43 H 4.390555 5.616324 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834124 9.943756 11.270056 33 H 4.655812 5.336201 6.751309 7.325948 8.775354 34 H 3.866892 4.577499 6.214309 6.551389 7.915674 35 H 6.000132 7.045751 9.116614 8.856427 9.879511 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900242 6.114629 5.922912 7.112998 43 H 2.834315 3.580115 5.324616 5.508313 6.828124 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667853 13.848537 12.817807 11.498623 33 H 9.651446 10.999977 11.537584 10.821921 9.449274 34 H 8.924810 10.199857 10.571809 9.741475 8.399779 35 H 11.126949 12.143303 12.047526 10.909879 9.772591 36 H 6.239835 7.305650 7.291440 6.199182 4.905416 37 H 2.879744 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309897 9.456467 9.568442 8.553126 7.270724 43 H 7.830561 9.082655 9.447201 8.639385 7.314578 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957050 4.151606 0.000000 34 H 11.955952 4.951195 3.554328 0.000000 35 H 13.249072 5.565053 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824229 37 H 6.583622 10.697560 7.382783 6.956960 10.032743 38 H 4.569308 12.464781 9.394202 8.842057 11.410186 39 H 2.663251 14.570155 11.730612 11.014735 13.110677 40 H 2.666898 13.131347 11.434332 10.253398 11.023408 41 H 4.587896 10.720745 8.992299 7.842392 8.908592 42 H 10.889335 4.572897 3.830743 4.513564 6.136946 43 H 10.822101 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519826 6.306829 4.943204 4.287525 0.000000 41 H 4.093595 4.774374 4.283360 4.942904 2.477055 42 H 2.681770 7.088140 8.474850 10.385118 8.891374 43 H 3.388164 6.151135 7.777162 9.899474 9.171075 41 42 43 41 H 0.000000 42 H 6.533131 0.000000 43 H 6.798393 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144252343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791664398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000041 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2107 1788. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000608 -0.000000061 -0.000000079 2 9 -0.000000665 0.000000980 0.000000266 3 9 0.000000574 -0.000000158 0.000000040 4 8 -0.000000698 -0.000000074 -0.000000138 5 1 -0.000000809 0.000000164 -0.000000055 6 7 -0.000001037 -0.000000556 -0.000000377 7 7 -0.000000282 -0.000000615 -0.000000279 8 7 -0.000000527 -0.000000633 -0.000000329 9 7 0.000000243 0.000000050 -0.000000020 10 7 0.000001505 0.000000310 0.000000331 11 6 -0.000000601 -0.000000567 -0.000000289 12 6 -0.000000904 -0.000000592 -0.000000342 13 6 -0.000000298 -0.000000626 -0.000000247 14 6 -0.000000189 -0.000000167 -0.000000190 15 6 -0.000000190 0.000000057 0.000000077 16 6 -0.000000487 0.000000439 0.000000063 17 6 -0.000000346 0.000000730 0.000000213 18 6 0.000000106 0.000000766 0.000000327 19 6 0.000000290 0.000000319 0.000000126 20 6 0.000000182 0.000000184 0.000000045 21 6 0.000000015 -0.000000106 -0.000000130 22 6 -0.000000108 -0.000000098 0.000000050 23 6 -0.000000345 -0.000000006 -0.000000076 24 6 0.000000078 -0.000000044 0.000000067 25 6 0.000000376 0.000000095 0.000000091 26 6 0.000000232 0.000000077 0.000000075 27 6 0.000000507 0.000000169 0.000000141 28 6 0.000000967 0.000000190 0.000000217 29 6 0.000001121 0.000000203 0.000000262 30 6 0.000000836 0.000000149 0.000000171 31 6 0.000001264 0.000000250 0.000000270 32 1 -0.000000559 -0.000000567 -0.000000280 33 1 -0.000001167 -0.000000598 -0.000000383 34 1 -0.000000826 0.000000439 0.000000046 35 1 0.000000145 0.000000935 0.000000401 36 1 0.000000371 -0.000000108 0.000000013 37 1 -0.000000558 0.000000039 -0.000000079 38 1 -0.000000121 0.000000058 0.000000008 39 1 0.000000404 0.000000156 0.000000113 40 1 0.000001465 0.000000232 0.000000294 41 1 0.000000946 0.000000135 0.000000181 42 1 0.000000082 -0.000000719 -0.000000243 43 1 -0.000000386 -0.000000835 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000476 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 0.000000021 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 52 DE= 2.41D-11 DEPred=-4.97D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00080 0.00404 0.00601 0.00740 0.01183 Eigenvalues --- 0.01224 0.01528 0.01610 0.01687 0.01841 Eigenvalues --- 0.01876 0.01900 0.02078 0.02114 0.02120 Eigenvalues --- 0.02125 0.02140 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02245 0.02255 0.02259 0.02301 Eigenvalues --- 0.02352 0.02383 0.02440 0.02476 0.02540 Eigenvalues --- 0.02573 0.02641 0.03616 0.04248 0.05515 Eigenvalues --- 0.05602 0.06301 0.06370 0.07015 0.07742 Eigenvalues --- 0.08079 0.08291 0.09305 0.12806 0.13332 Eigenvalues --- 0.15479 0.15756 0.15864 0.15965 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16034 0.16125 Eigenvalues --- 0.16290 0.16882 0.20634 0.21894 0.22051 Eigenvalues --- 0.22778 0.22976 0.23392 0.23627 0.23862 Eigenvalues --- 0.23921 0.24506 0.24840 0.24916 0.25025 Eigenvalues --- 0.25317 0.25358 0.25861 0.26265 0.26660 Eigenvalues --- 0.27718 0.30573 0.32879 0.34348 0.34711 Eigenvalues --- 0.34952 0.35486 0.35539 0.35798 0.35872 Eigenvalues --- 0.35917 0.35943 0.35978 0.36104 0.36258 Eigenvalues --- 0.36414 0.36570 0.37202 0.38570 0.40200 Eigenvalues --- 0.40910 0.41497 0.42177 0.42615 0.43076 Eigenvalues --- 0.43810 0.44811 0.45483 0.46163 0.46358 Eigenvalues --- 0.47221 0.47297 0.47380 0.48276 0.49333 Eigenvalues --- 0.50613 0.51693 0.52296 0.52662 0.53610 Eigenvalues --- 0.53720 0.54557 0.55399 0.56838 0.59895 Eigenvalues --- 0.61785 0.68183 1.28918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.06006372D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.95655580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00001 -0.00001 0.00685 D79 -3.05518 -0.00000 0.00000 -0.00007 -0.00007 -3.05525 D80 0.08598 -0.00000 0.00000 -0.00007 -0.00007 0.08591 D81 0.09921 -0.00000 0.00000 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0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.600330D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229547 5.328495 7.763835 2 9 0 -0.197832 7.355211 1.466910 3 9 0 3.059940 10.104033 4.835240 4 8 0 2.796914 5.893055 5.092817 5 1 0 1.849070 5.717080 5.063913 6 7 0 4.816677 6.251648 1.482630 7 7 0 4.790269 8.247142 2.541867 8 7 0 4.713041 7.232813 3.431499 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170292 9.202918 15.904717 11 6 0 4.854870 7.605723 1.393743 12 6 0 4.716554 6.055256 2.779317 13 6 0 4.480675 7.502137 4.824283 14 6 0 2.996158 7.285832 5.186106 15 6 0 2.089116 8.057253 4.171786 16 6 0 1.295019 7.348516 3.271156 17 6 0 0.562159 8.047791 2.329095 18 6 0 0.533542 9.442827 2.311036 19 6 0 1.361778 10.105871 3.179708 20 6 0 2.146551 9.442782 4.069954 21 6 0 2.645196 7.810113 6.511781 22 6 0 2.261043 7.093778 7.631287 23 6 0 1.761923 5.489021 9.381827 24 6 0 1.654002 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073331 6.442484 12.155679 27 6 0 0.703859 6.924033 13.397247 28 6 0 0.521513 8.297125 13.582487 29 6 0 0.714270 9.178114 12.514760 30 6 0 1.083373 8.686678 11.277197 31 6 0 0.139709 8.798053 14.864288 32 1 0 4.938607 8.132776 0.458302 33 1 0 4.646419 5.110386 3.289489 34 1 0 1.287036 6.270065 3.235122 35 1 0 -0.182638 9.943188 1.668758 36 1 0 2.664567 8.883029 6.637769 37 1 0 1.578562 4.616983 9.986530 38 1 0 1.218409 5.378679 12.031823 39 1 0 0.557640 6.246516 14.225618 40 1 0 0.572944 10.238839 12.662290 41 1 0 1.235154 9.356948 10.444285 42 1 0 4.766968 8.530581 5.010629 43 1 0 5.078326 6.830260 5.437948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855581 5.134529 5.400647 4.152286 4.681671 7 N 6.507284 5.179983 3.420767 4.002816 4.627373 8 N 5.344464 5.290677 3.598213 2.868182 3.628299 9 N 2.595629 7.615560 4.749925 4.191102 4.206298 10 N 9.329756 14.555586 11.566319 11.690025 11.565117 11 C 7.256456 5.059437 4.615975 4.566351 5.106071 12 C 5.617722 5.250093 4.833609 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301678 1.341870 4.092409 4.156342 3.816751 18 C 7.038265 2.367615 3.632009 5.045992 4.815614 19 C 6.677616 3.596136 2.371612 4.844318 4.800954 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808654 2.871388 2.389893 2.666632 22 C 1.770532 6.641834 4.185422 2.858798 2.942180 23 C 1.691845 8.364760 6.607166 4.430582 4.324810 24 C 2.555267 8.506503 6.074565 4.887740 4.821971 25 C 3.985264 9.725370 7.072180 6.342841 6.253403 26 C 4.676120 10.802718 8.422731 7.290860 7.170852 27 C 6.050521 11.972130 9.432470 8.625970 8.497805 28 C 6.751804 12.173408 9.285627 9.112162 8.999174 29 C 6.299756 11.234318 8.082978 8.379395 8.293470 30 C 4.993478 9.982786 6.885821 6.999079 6.928903 31 C 8.174453 13.479075 10.526877 10.534771 10.414492 32 H 8.280930 5.291966 5.154884 5.575116 6.049172 33 H 5.090050 5.641613 5.462854 2.699117 3.367762 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016482 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104534 2.212755 3.368135 3.628400 37 H 2.422892 9.123453 7.670593 5.202035 5.051291 38 H 4.386415 10.841116 8.804034 7.134848 7.004570 39 H 6.737409 12.829053 10.455676 9.409960 9.267412 40 H 7.130966 11.586455 8.213771 9.007153 8.933651 41 H 4.939844 9.308795 5.945533 6.563220 6.524870 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439289 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583751 2.420807 1.437490 4.706782 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617136 12.003298 16 C 4.099270 3.681870 3.423736 5.548321 12.852736 17 C 4.695056 4.238152 4.371419 6.594982 13.644352 18 C 5.405102 4.427491 4.858787 6.835187 13.614004 19 C 5.447149 3.951742 4.421405 6.113802 12.848674 20 C 4.899710 3.279307 3.446514 5.019425 12.061795 21 C 5.695306 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750780 24 C 8.872649 7.990544 7.034092 1.341539 6.842958 25 C 10.289839 9.285450 8.391419 2.432634 5.374863 26 C 11.312075 10.464120 9.485959 3.709131 4.818909 27 C 12.622420 11.674273 10.746396 4.846337 3.499266 28 C 13.001498 11.837233 11.033777 5.046356 2.586853 29 C 12.128555 10.813838 10.113357 4.201938 3.503552 30 C 10.761063 9.499488 8.766025 2.820665 4.822045 31 C 14.402325 13.182309 12.412655 6.442561 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304533 33 H 2.143877 3.227827 2.128216 6.646311 14.110050 34 H 3.940804 4.081921 3.564121 5.754542 13.086026 35 H 6.217335 5.326227 5.866946 7.741619 14.255199 36 H 6.175047 4.658259 4.147243 2.549403 9.696137 37 H 9.245206 8.883475 7.722432 3.332453 7.688578 38 H 11.180120 10.537814 9.466563 4.064184 5.617171 39 H 13.435892 12.586807 11.608322 5.807406 3.477006 40 H 12.605228 11.143413 10.553866 4.837745 3.484087 41 H 10.138119 8.736059 8.110907 2.452595 5.640508 42 H 4.200331 2.485089 2.044691 4.786546 11.979555 43 H 4.005970 3.236946 2.078778 4.670603 11.946998 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945985 3.584744 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415617 4.629459 4.677443 3.829810 2.393157 18 C 4.784376 5.403010 5.065821 4.356963 2.793209 19 C 4.652107 5.274686 4.383100 3.827459 2.389576 20 C 4.227515 4.443646 3.127819 2.572947 1.390453 21 C 5.578418 4.615337 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595274 23 C 8.823618 7.255591 5.675866 4.728207 5.817852 24 C 8.984568 7.655019 5.721410 4.781719 5.731442 25 C 10.335471 9.078754 7.037487 6.144286 6.998134 26 C 11.466143 10.066736 8.153663 7.278974 8.208645 27 C 12.719265 11.384064 9.385854 8.532783 9.397461 28 C 12.954594 11.803932 9.644330 8.811686 9.543386 29 C 11.970547 10.979498 8.725717 7.905500 8.529464 30 C 10.633688 9.609284 7.388159 6.536246 7.203788 31 C 14.321661 13.210486 11.014766 10.203593 10.893970 32 H 1.076961 3.122900 4.434997 5.180979 4.681374 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231324 3.466337 3.773958 2.785537 2.171339 35 H 5.560204 6.352278 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775499 38 H 11.460903 9.914818 8.191463 7.325399 8.349435 39 H 13.600392 12.179940 10.264107 9.420156 10.329750 40 H 12.338895 11.504130 9.175742 8.395567 8.896446 41 H 9.903607 9.042845 6.749677 5.919384 6.462407 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473124 5.648858 6.066907 5.449581 4.267789 23 C 6.404375 7.597879 8.193753 7.742202 6.632960 24 C 6.512284 7.602085 7.967295 7.351419 6.275394 25 C 7.810472 8.811141 9.054541 8.380766 7.380127 26 C 8.933353 9.969958 10.305844 9.699054 8.690946 27 C 10.152211 11.125956 11.370022 10.721709 9.768513 28 C 10.383724 11.256228 11.329536 10.592234 9.718105 29 C 9.440811 10.249320 10.208757 9.403361 8.569494 30 C 8.119863 8.986010 9.014772 8.225627 7.324369 31 C 11.740383 12.564729 12.575968 11.820881 10.998214 32 H 4.669362 4.760293 4.955145 4.908448 4.749287 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855436 3.892401 2.678682 37 H 7.255200 8.452209 9.126557 8.746868 7.656162 38 H 8.979722 10.084530 10.558411 10.036275 8.987198 39 H 11.034418 12.032119 12.335893 11.728316 10.764677 40 H 9.852348 10.562942 10.381890 9.516265 8.771441 41 H 7.449239 8.247614 8.163907 7.304177 6.439728 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390557 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016208 4.722813 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202847 4.256127 2.788013 29 C 6.452570 5.530396 4.951996 3.747578 2.414447 30 C 5.090859 4.149325 3.778607 2.472138 1.397583 31 C 8.775982 7.727930 6.605956 5.684295 4.216198 32 H 6.481393 7.726615 9.834127 9.943758 11.270057 33 H 4.655812 5.336204 6.751315 7.325954 8.775360 34 H 3.866890 4.577495 6.214300 6.551381 7.915664 35 H 6.000127 7.045741 9.116598 8.856409 9.879490 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222894 2.928432 38 H 6.198262 4.836668 2.707408 2.735022 2.157357 39 H 8.142850 6.863282 5.048407 4.641833 3.395250 40 H 6.929769 6.168637 5.893715 4.613159 3.395267 41 H 4.454829 3.753311 4.045635 2.656775 2.139391 42 H 2.697118 3.900245 6.114634 5.922918 7.113004 43 H 2.834317 3.580120 5.324625 5.508323 6.828134 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434873 13.667862 13.848536 12.817798 11.498614 33 H 9.651464 10.999994 11.537589 10.821915 9.449267 34 H 8.924782 10.199831 10.571800 9.741483 8.399789 35 H 11.126900 12.143254 12.047501 10.909883 9.772599 36 H 6.239841 7.305654 7.291438 6.199174 4.905407 37 H 2.879743 4.209581 5.252781 5.286101 4.298075 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309925 9.456491 9.568445 8.553108 7.270703 43 H 7.830598 9.082687 9.447209 8.639368 7.314559 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955943 4.951201 3.554330 0.000000 35 H 13.249047 5.565065 7.021577 4.255030 0.000000 36 H 8.605680 6.627213 5.419552 4.505905 5.824224 37 H 6.583629 10.697562 7.382787 6.956951 10.032727 38 H 4.569307 12.464802 9.394233 8.842014 11.410118 39 H 2.663251 14.570169 11.730636 11.014698 13.110612 40 H 2.666899 13.131330 11.434318 10.253418 11.023432 41 H 4.587896 10.720728 8.992281 7.842421 8.908630 42 H 10.889337 4.572897 3.830742 4.513566 6.136950 43 H 10.822108 5.149072 2.785746 4.420422 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.593000 2.212038 0.000000 39 H 8.304565 4.654839 2.449999 0.000000 40 H 6.519813 6.306839 4.943204 4.287525 0.000000 41 H 4.093578 4.774383 4.283360 4.942903 2.477055 42 H 2.681771 7.088143 8.474899 10.385154 8.891339 43 H 3.388165 6.151141 7.777225 9.899521 9.171041 41 42 43 41 H 0.000000 42 H 6.533086 0.000000 43 H 6.798348 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145289784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792701886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000065 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2048 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2476 1690. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000571 -0.000000054 -0.000000157 2 9 -0.000000691 0.000000976 0.000000259 3 9 0.000000577 -0.000000143 0.000000053 4 8 -0.000000797 -0.000000093 -0.000000142 5 1 -0.000000704 0.000000190 -0.000000052 6 7 -0.000000988 -0.000000574 -0.000000344 7 7 -0.000000295 -0.000000611 -0.000000228 8 7 -0.000000448 -0.000000566 -0.000000259 9 7 0.000000231 0.000000006 0.000000121 10 7 0.000001496 0.000000307 0.000000330 11 6 -0.000000638 -0.000000612 -0.000000327 12 6 -0.000000981 -0.000000605 -0.000000371 13 6 -0.000000230 -0.000000601 -0.000000302 14 6 -0.000000359 -0.000000279 -0.000000080 15 6 -0.000000142 0.000000270 -0.000000029 16 6 -0.000000494 0.000000388 0.000000119 17 6 -0.000000389 0.000000751 0.000000193 18 6 0.000000014 0.000000684 0.000000237 19 6 0.000000383 0.000000375 0.000000238 20 6 0.000000214 0.000000073 0.000000039 21 6 0.000000052 -0.000000125 0.000000081 22 6 -0.000000049 -0.000000098 -0.000000154 23 6 -0.000000405 -0.000000010 0.000000012 24 6 0.000000096 0.000000091 -0.000000095 25 6 0.000000398 0.000000070 0.000000104 26 6 0.000000230 0.000000102 0.000000078 27 6 0.000000544 0.000000092 0.000000128 28 6 0.000000950 0.000000224 0.000000233 29 6 0.000001106 0.000000199 0.000000187 30 6 0.000000829 0.000000141 0.000000153 31 6 0.000001261 0.000000285 0.000000345 32 1 -0.000000553 -0.000000549 -0.000000282 33 1 -0.000001160 -0.000000601 -0.000000401 34 1 -0.000000801 0.000000454 0.000000017 35 1 0.000000160 0.000000948 0.000000359 36 1 0.000000373 -0.000000159 -0.000000007 37 1 -0.000000578 0.000000035 -0.000000051 38 1 -0.000000085 0.000000056 -0.000000002 39 1 0.000000409 0.000000170 0.000000129 40 1 0.000001451 0.000000227 0.000000306 41 1 0.000000931 0.000000112 0.000000179 42 1 0.000000073 -0.000000723 -0.000000253 43 1 -0.000000419 -0.000000821 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000476 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 0.000000021 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 DE= -7.73D-12 DEPred=-9.60D-12 R= 8.05D-01 Trust test= 8.05D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00093 0.00382 0.00600 0.00737 0.01180 Eigenvalues --- 0.01223 0.01527 0.01608 0.01686 0.01841 Eigenvalues --- 0.01875 0.01898 0.02078 0.02110 0.02120 Eigenvalues --- 0.02124 0.02138 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02245 0.02254 0.02259 0.02300 Eigenvalues --- 0.02352 0.02380 0.02438 0.02475 0.02540 Eigenvalues --- 0.02573 0.02641 0.03617 0.04243 0.05515 Eigenvalues --- 0.05600 0.06278 0.06352 0.07005 0.07738 Eigenvalues --- 0.08077 0.08294 0.09302 0.12805 0.13332 Eigenvalues --- 0.15462 0.15754 0.15857 0.15962 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16032 0.16126 Eigenvalues --- 0.16272 0.16876 0.20607 0.21853 0.22048 Eigenvalues --- 0.22772 0.22975 0.23384 0.23627 0.23857 Eigenvalues --- 0.23912 0.24501 0.24837 0.24917 0.25026 Eigenvalues --- 0.25309 0.25357 0.25860 0.26269 0.26654 Eigenvalues --- 0.27720 0.30538 0.32889 0.34341 0.34696 Eigenvalues --- 0.34951 0.35486 0.35541 0.35798 0.35872 Eigenvalues --- 0.35917 0.35942 0.35978 0.36105 0.36256 Eigenvalues --- 0.36413 0.36565 0.37174 0.38556 0.40175 Eigenvalues --- 0.40915 0.41487 0.42162 0.42600 0.43064 Eigenvalues --- 0.43801 0.44812 0.45467 0.46163 0.46361 Eigenvalues --- 0.47220 0.47297 0.47374 0.48227 0.49321 Eigenvalues --- 0.50614 0.51709 0.52300 0.52666 0.53587 Eigenvalues --- 0.53710 0.54563 0.55403 0.56841 0.59938 Eigenvalues --- 0.61790 0.68135 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.38163016D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.26294255D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 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D63 -3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00685 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05525 0.00000 0.00000 0.00006 0.00006 -3.05519 D80 0.08591 0.00000 0.00000 0.00006 0.00006 0.08597 D81 0.09914 0.00000 0.00000 0.00006 0.00006 0.09920 D82 -3.04289 0.00000 0.00000 0.00006 0.00006 -3.04283 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-7.266798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229525 5.328495 7.763831 2 9 0 -0.197824 7.355238 1.466898 3 9 0 3.059956 10.104032 4.835245 4 8 0 2.796896 5.893055 5.092814 5 1 0 1.849051 5.717088 5.063908 6 7 0 4.816671 6.251635 1.482633 7 7 0 4.790276 8.247128 2.541872 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170285 9.202913 15.904723 11 6 0 4.854874 7.605710 1.393748 12 6 0 4.716544 6.055243 2.779320 13 6 0 4.480671 7.502125 4.824287 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089119 8.057260 4.171783 16 6 0 1.295020 7.348530 3.271150 17 6 0 0.562169 8.047812 2.329086 18 6 0 0.533564 9.442848 2.311028 19 6 0 1.361801 10.105884 3.179705 20 6 0 2.146565 9.442788 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761906 5.489021 9.381825 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073393 6.442489 12.155695 27 6 0 0.703923 6.924037 13.397265 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714210 9.178107 12.514748 30 6 0 1.083311 8.686672 11.277184 31 6 0 0.139714 8.798049 14.864292 32 1 0 4.938617 8.132763 0.458308 33 1 0 4.646401 5.110373 3.289491 34 1 0 1.287029 6.270079 3.235115 35 1 0 -0.182608 9.943216 1.668746 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578534 4.616985 9.986526 38 1 0 1.218526 5.378690 12.031850 39 1 0 0.557756 6.246524 14.225648 40 1 0 0.572836 10.238827 12.662267 41 1 0 1.235045 9.356939 10.444260 42 1 0 4.766971 8.530566 5.010634 43 1 0 5.078315 6.830242 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134525 5.400649 4.152286 4.681671 7 N 6.507282 5.179979 3.420769 4.002815 4.627373 8 N 5.344462 5.290675 3.598215 2.868182 3.628299 9 N 2.595630 7.615568 4.749925 4.191102 4.206300 10 N 9.329755 14.555598 11.566322 11.690025 11.565118 11 C 7.256454 5.059432 4.615977 4.566350 5.106070 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942182 23 C 1.691845 8.364770 6.607166 4.430582 4.324813 24 C 2.555267 8.506513 6.074564 4.887739 4.821973 25 C 3.985263 9.725381 7.072181 6.342841 6.253405 26 C 4.676120 10.802754 8.422727 7.290859 7.170864 27 C 6.050520 11.972165 9.432467 8.625970 8.497816 28 C 6.751803 12.173421 9.285629 9.112162 8.999176 29 C 6.299755 11.234307 8.082984 8.379394 8.293463 30 C 4.993477 9.982772 6.885827 6.999078 6.928895 31 C 8.174452 13.479088 10.526879 10.534770 10.414494 32 H 8.280928 5.291959 5.154886 5.575115 6.049170 33 H 5.090047 5.641612 5.462856 2.699117 3.367763 34 H 4.720609 2.551265 4.516955 2.423405 1.991520 35 H 8.016489 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104537 2.212755 3.368135 3.628400 37 H 2.422893 9.123461 7.670593 5.202036 5.051294 38 H 4.386414 10.841172 8.804024 7.134847 7.004591 39 H 6.737409 12.829102 10.455671 9.409960 9.267428 40 H 7.130965 11.586427 8.213782 9.007152 8.933639 41 H 4.939843 9.308757 5.945545 6.563219 6.524853 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099268 3.681866 3.423735 5.548327 12.852744 17 C 4.695053 4.238148 4.371417 6.594989 13.644363 18 C 5.405098 4.427486 4.858785 6.835196 13.614019 19 C 5.447147 3.951739 4.421403 6.113809 12.848686 20 C 4.899710 3.279306 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391416 2.432634 5.374862 26 C 11.312065 10.464107 9.485944 3.709128 4.818909 27 C 12.622411 11.674262 10.746383 4.846336 3.499266 28 C 13.001497 11.837232 11.033775 5.046357 2.586853 29 C 12.128561 10.813848 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402324 13.182309 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110047 34 H 3.940800 4.081917 3.564119 5.754548 13.086033 35 H 6.217330 5.326221 5.866943 7.741630 14.255218 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180101 10.537790 9.466536 4.064179 5.617172 39 H 13.435878 12.586790 11.608302 5.807404 3.477006 40 H 12.605239 11.143431 10.553885 4.837749 3.484087 41 H 10.138131 8.736080 8.110929 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979554 43 H 4.005970 3.236946 2.078778 4.670598 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677441 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675863 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731446 25 C 10.335469 9.078751 7.037483 6.144286 6.998138 26 C 11.466133 10.066723 8.153645 7.278970 8.208656 27 C 12.719257 11.384053 9.385838 8.532780 9.397472 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970555 10.979504 8.725729 7.905503 8.529463 30 C 10.633695 9.609291 7.388172 6.536249 7.203786 31 C 14.321661 13.210484 11.014764 10.203594 10.893975 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785536 2.171339 35 H 5.560196 6.352274 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460885 9.914795 8.191431 7.325391 8.349451 39 H 13.600378 12.179923 10.264083 9.420152 10.329765 40 H 12.338909 11.504143 9.175764 8.395573 8.896441 41 H 9.903623 9.042860 6.749705 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512291 7.602094 7.967305 7.351426 6.275398 25 C 7.810480 8.811151 9.054553 8.380775 7.380132 26 C 8.933375 9.969988 10.305874 9.699075 8.690956 27 C 10.152231 11.125985 11.370052 10.721730 9.768523 28 C 10.383732 11.256239 11.329550 10.592245 9.718111 29 C 9.440805 10.249312 10.208752 9.403360 8.569495 30 C 8.119854 8.985999 9.014764 8.225624 7.324369 31 C 11.740391 12.564741 12.575982 11.820893 10.998221 32 H 4.669358 4.760287 4.955138 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255205 8.452216 9.126565 8.746874 7.656165 38 H 8.979755 10.084575 10.558453 10.036303 8.987210 39 H 11.034447 12.032159 12.335933 11.728343 10.764690 40 H 9.852332 10.562920 10.381872 9.516256 8.771439 41 H 7.449216 8.247583 8.163879 7.304160 6.439722 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866892 4.577498 6.214306 6.551387 7.915671 35 H 6.000131 7.045749 9.116609 8.856422 9.879506 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836663 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641833 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697117 3.900243 6.114631 5.922914 7.113000 43 H 2.834315 3.580116 5.324619 5.508316 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817805 11.498621 33 H 9.651450 10.999981 11.537586 10.821920 9.449273 34 H 8.924804 10.199851 10.571807 9.741476 8.399780 35 H 11.126937 12.143292 12.047519 10.909878 9.772591 36 H 6.239837 7.305651 7.291440 6.199181 4.905414 37 H 2.879744 4.209580 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309903 9.456472 9.568443 8.553123 7.270720 43 H 7.830569 9.082662 9.447204 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955950 4.951196 3.554329 0.000000 35 H 13.249065 5.565056 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824228 37 H 6.583624 10.697561 7.382785 6.956957 10.032738 38 H 4.569308 12.464786 9.394209 8.842048 11.410171 39 H 2.663251 14.570158 11.730618 11.014728 13.110662 40 H 2.666899 13.131343 11.434330 10.253401 11.023411 41 H 4.587896 10.720742 8.992296 7.842397 8.908598 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592989 2.212047 0.000000 39 H 8.304559 4.654841 2.450001 0.000000 40 H 6.519824 6.306831 4.943204 4.287525 0.000000 41 H 4.093592 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474860 10.385125 8.891367 43 H 3.388164 6.151138 7.777176 9.899484 9.171069 41 42 43 41 H 0.000000 42 H 6.533122 0.000000 43 H 6.798385 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144296850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791708922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000053 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2703 1700. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000598 -0.000000044 -0.000000102 2 9 -0.000000685 0.000000959 0.000000243 3 9 0.000000521 -0.000000208 -0.000000006 4 8 -0.000000698 -0.000000108 -0.000000142 5 1 -0.000000803 0.000000181 -0.000000053 6 7 -0.000001040 -0.000000568 -0.000000357 7 7 -0.000000269 -0.000000598 -0.000000274 8 7 -0.000000536 -0.000000642 -0.000000350 9 7 0.000000238 -0.000000032 0.000000009 10 7 0.000001507 0.000000307 0.000000325 11 6 -0.000000610 -0.000000559 -0.000000284 12 6 -0.000000896 -0.000000607 -0.000000334 13 6 -0.000000278 -0.000000614 -0.000000247 14 6 -0.000000248 -0.000000179 -0.000000118 15 6 -0.000000174 0.000000121 0.000000064 16 6 -0.000000479 0.000000440 0.000000073 17 6 -0.000000360 0.000000653 0.000000208 18 6 0.000000071 0.000000734 0.000000266 19 6 0.000000367 0.000000440 0.000000220 20 6 0.000000262 0.000000169 0.000000102 21 6 0.000000008 -0.000000112 -0.000000098 22 6 -0.000000091 -0.000000065 0.000000004 23 6 -0.000000355 0.000000033 -0.000000063 24 6 0.000000087 0.000000007 0.000000080 25 6 0.000000373 0.000000091 0.000000079 26 6 0.000000241 0.000000102 0.000000045 27 6 0.000000518 0.000000122 0.000000119 28 6 0.000000981 0.000000181 0.000000165 29 6 0.000001136 0.000000215 0.000000207 30 6 0.000000833 0.000000113 0.000000172 31 6 0.000001239 0.000000283 0.000000352 32 1 -0.000000557 -0.000000562 -0.000000288 33 1 -0.000001167 -0.000000593 -0.000000390 34 1 -0.000000824 0.000000425 0.000000044 35 1 0.000000111 0.000000967 0.000000369 36 1 0.000000370 -0.000000139 0.000000005 37 1 -0.000000561 0.000000047 -0.000000083 38 1 -0.000000121 0.000000064 0.000000013 39 1 0.000000401 0.000000154 0.000000128 40 1 0.000001460 0.000000237 0.000000305 41 1 0.000000943 0.000000129 0.000000196 42 1 0.000000076 -0.000000715 -0.000000248 43 1 -0.000000390 -0.000000832 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000475 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 0.000000014 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 54 DE= -5.23D-11 DEPred=-7.27D-12 R= 7.20D+00 Trust test= 7.20D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00079 0.00401 0.00600 0.00739 0.01183 Eigenvalues --- 0.01223 0.01528 0.01610 0.01686 0.01841 Eigenvalues --- 0.01876 0.01902 0.02078 0.02114 0.02120 Eigenvalues --- 0.02125 0.02142 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02244 0.02255 0.02259 0.02301 Eigenvalues --- 0.02352 0.02381 0.02438 0.02476 0.02540 Eigenvalues --- 0.02574 0.02644 0.03624 0.04258 0.05515 Eigenvalues --- 0.05602 0.06297 0.06370 0.07017 0.07739 Eigenvalues --- 0.08079 0.08298 0.09299 0.12807 0.13331 Eigenvalues --- 0.15474 0.15756 0.15859 0.15964 0.15977 Eigenvalues --- 0.15998 0.16005 0.16012 0.16034 0.16126 Eigenvalues --- 0.16292 0.16878 0.20649 0.21876 0.22050 Eigenvalues --- 0.22774 0.22975 0.23387 0.23626 0.23860 Eigenvalues --- 0.23921 0.24502 0.24837 0.24916 0.25025 Eigenvalues --- 0.25311 0.25363 0.25861 0.26272 0.26662 Eigenvalues --- 0.27724 0.30556 0.32893 0.34332 0.34705 Eigenvalues --- 0.34951 0.35487 0.35533 0.35798 0.35872 Eigenvalues --- 0.35917 0.35942 0.35978 0.36105 0.36263 Eigenvalues --- 0.36413 0.36560 0.37169 0.38545 0.40202 Eigenvalues --- 0.40930 0.41484 0.42157 0.42611 0.43069 Eigenvalues --- 0.43811 0.44792 0.45465 0.46163 0.46367 Eigenvalues --- 0.47223 0.47297 0.47373 0.48228 0.49308 Eigenvalues --- 0.50624 0.51729 0.52298 0.52678 0.53622 Eigenvalues --- 0.53722 0.54566 0.55390 0.56839 0.59967 Eigenvalues --- 0.61806 0.68170 1.28930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.86425198D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.94740228D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 -0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00419 D9 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D10 -0.01344 0.00000 0.00000 0.00000 0.00000 -0.01344 D11 3.12943 -0.00000 0.00000 -0.00000 -0.00000 3.12943 D12 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D13 -3.02474 0.00000 0.00000 -0.00000 -0.00000 -3.02474 D14 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D15 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D16 0.01861 -0.00000 0.00000 -0.00000 -0.00000 0.01861 D17 -3.12419 -0.00000 0.00000 0.00000 0.00000 -3.12419 D18 3.01355 -0.00000 0.00000 0.00000 0.00000 3.01355 D19 -0.12926 0.00000 0.00000 0.00000 0.00000 -0.12926 D20 1.73793 -0.00000 0.00000 0.00000 0.00000 1.73793 D21 -0.36814 0.00000 0.00000 0.00000 0.00000 -0.36814 D22 -2.46107 0.00000 0.00000 0.00000 0.00000 -2.46107 D23 -1.24345 -0.00000 0.00000 -0.00000 -0.00000 -1.24345 D24 2.93367 -0.00000 0.00000 -0.00000 -0.00000 2.93366 D25 0.84073 -0.00000 0.00000 -0.00000 -0.00000 0.84073 D26 0.00832 -0.00000 0.00000 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1.03779 D45 0.08902 -0.00000 0.00000 -0.00000 -0.00000 0.08902 D46 -3.02796 -0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 -0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20871 -0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 -0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 -0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 -0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 0.00000 0.00000 0.00000 0.00000 0.05203 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D79 -3.05519 -0.00000 0.00000 -0.00006 -0.00006 -3.05525 D80 0.08597 -0.00000 0.00000 -0.00006 -0.00006 0.08592 D81 0.09920 -0.00000 0.00000 -0.00006 -0.00006 0.09914 D82 -3.04283 -0.00000 0.00000 -0.00006 -0.00006 -3.04289 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00001 -0.00001 0.01110 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13252 0.00000 0.00000 0.00001 0.00001 3.13253 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00633 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.930791D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229546 5.328495 7.763834 2 9 0 -0.197832 7.355211 1.466910 3 9 0 3.059941 10.104033 4.835240 4 8 0 2.796914 5.893055 5.092817 5 1 0 1.849070 5.717080 5.063913 6 7 0 4.816677 6.251648 1.482630 7 7 0 4.790269 8.247141 2.541867 8 7 0 4.713041 7.232813 3.431499 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170291 9.202918 15.904718 11 6 0 4.854870 7.605723 1.393743 12 6 0 4.716554 6.055256 2.779318 13 6 0 4.480674 7.502137 4.824283 14 6 0 2.996158 7.285832 5.186106 15 6 0 2.089116 8.057253 4.171785 16 6 0 1.295019 7.348516 3.271156 17 6 0 0.562159 8.047791 2.329094 18 6 0 0.533543 9.442828 2.311035 19 6 0 1.361779 10.105871 3.179708 20 6 0 2.146551 9.442782 4.069954 21 6 0 2.645196 7.810114 6.511781 22 6 0 2.261043 7.093778 7.631287 23 6 0 1.761923 5.489021 9.381827 24 6 0 1.654002 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073332 6.442484 12.155679 27 6 0 0.703860 6.924033 13.397247 28 6 0 0.521513 8.297125 13.582487 29 6 0 0.714268 9.178114 12.514760 30 6 0 1.083371 8.686678 11.277197 31 6 0 0.139709 8.798053 14.864288 32 1 0 4.938607 8.132776 0.458303 33 1 0 4.646419 5.110386 3.289489 34 1 0 1.287036 6.270065 3.235122 35 1 0 -0.182637 9.943189 1.668757 36 1 0 2.664567 8.883029 6.637769 37 1 0 1.578561 4.616983 9.986530 38 1 0 1.218412 5.378680 12.031823 39 1 0 0.557643 6.246516 14.225619 40 1 0 0.572941 10.238838 12.662290 41 1 0 1.235152 9.356948 10.444285 42 1 0 4.766967 8.530581 5.010629 43 1 0 5.078325 6.830259 5.437948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855581 5.134529 5.400647 4.152286 4.681671 7 N 6.507284 5.179983 3.420766 4.002816 4.627373 8 N 5.344464 5.290677 3.598212 2.868182 3.628299 9 N 2.595629 7.615560 4.749925 4.191102 4.206298 10 N 9.329756 14.555586 11.566320 11.690026 11.565117 11 C 7.256456 5.059437 4.615975 4.566351 5.106071 12 C 5.617722 5.250093 4.833609 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301678 1.341870 4.092409 4.156342 3.816751 18 C 7.038265 2.367615 3.632009 5.045992 4.815614 19 C 6.677616 3.596136 2.371612 4.844318 4.800954 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641834 4.185422 2.858797 2.942180 23 C 1.691845 8.364761 6.607166 4.430582 4.324810 24 C 2.555268 8.506503 6.074565 4.887739 4.821971 25 C 3.985263 9.725370 7.072180 6.342841 6.253403 26 C 4.676120 10.802718 8.422730 7.290859 7.170852 27 C 6.050521 11.972131 9.432470 8.625970 8.497805 28 C 6.751804 12.173409 9.285627 9.112162 8.999174 29 C 6.299756 11.234318 8.082978 8.379395 8.293470 30 C 4.993478 9.982786 6.885821 6.999079 6.928903 31 C 8.174453 13.479075 10.526877 10.534771 10.414492 32 H 8.280930 5.291965 5.154883 5.575116 6.049171 33 H 5.090050 5.641613 5.462854 2.699117 3.367762 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016482 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123453 7.670593 5.202035 5.051291 38 H 4.386415 10.841117 8.804033 7.134848 7.004571 39 H 6.737409 12.829054 10.455676 9.409960 9.267413 40 H 7.130966 11.586455 8.213772 9.007153 8.933651 41 H 4.939844 9.308795 5.945534 6.563220 6.524870 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583751 2.420807 1.437490 4.706782 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003298 16 C 4.099270 3.681869 3.423736 5.548322 12.852736 17 C 4.695056 4.238151 4.371419 6.594982 13.644353 18 C 5.405101 4.427490 4.858787 6.835188 13.614005 19 C 5.447148 3.951742 4.421404 6.113803 12.848675 20 C 4.899710 3.279307 3.446514 5.019425 12.061796 21 C 5.695306 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750780 24 C 8.872649 7.990544 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312074 10.464119 9.485959 3.709130 4.818909 27 C 12.622419 11.674272 10.746395 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128555 10.813838 10.113358 4.201938 3.503552 30 C 10.761063 9.499488 8.766025 2.820665 4.822046 31 C 14.402325 13.182309 12.412655 6.442561 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646311 14.110050 34 H 3.940804 4.081921 3.564121 5.754543 13.086026 35 H 6.217335 5.326227 5.866946 7.741620 14.255200 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688578 38 H 11.180119 10.537813 9.466563 4.064184 5.617171 39 H 13.435891 12.586806 11.608322 5.807406 3.477006 40 H 12.605228 11.143414 10.553867 4.837745 3.484088 41 H 10.138119 8.736059 8.110907 2.452595 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670603 11.946998 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415617 4.629459 4.677443 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595274 23 C 8.823618 7.255590 5.675865 4.728207 5.817852 24 C 8.984568 7.655019 5.721409 4.781719 5.731442 25 C 10.335471 9.078754 7.037487 6.144286 6.998134 26 C 11.466142 10.066736 8.153663 7.278973 8.208645 27 C 12.719265 11.384064 9.385853 8.532782 9.397461 28 C 12.954594 11.803932 9.644330 8.811686 9.543387 29 C 11.970547 10.979498 8.725717 7.905500 8.529464 30 C 10.633688 9.609284 7.388159 6.536246 7.203789 31 C 14.321661 13.210486 11.014766 10.203594 10.893970 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231324 3.466337 3.773958 2.785537 2.171339 35 H 5.560203 6.352278 6.136982 5.434889 3.870758 36 H 5.824838 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672425 6.775499 38 H 11.460903 9.914817 8.191462 7.325398 8.349436 39 H 13.600391 12.179940 10.264106 9.420156 10.329751 40 H 12.338896 11.504131 9.175743 8.395567 8.896447 41 H 9.903608 9.042845 6.749678 5.919384 6.462407 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473124 5.648858 6.066908 5.449581 4.267789 23 C 6.404375 7.597880 8.193753 7.742202 6.632960 24 C 6.512284 7.602085 7.967296 7.351419 6.275394 25 C 7.810472 8.811141 9.054541 8.380766 7.380127 26 C 8.933353 9.969959 10.305845 9.699055 8.690946 27 C 10.152211 11.125957 11.370023 10.721710 9.768513 28 C 10.383724 11.256228 11.329537 10.592234 9.718105 29 C 9.440811 10.249320 10.208757 9.403361 8.569494 30 C 8.119862 8.986010 9.014772 8.225627 7.324370 31 C 11.740384 12.564730 12.575969 11.820882 10.998215 32 H 4.669362 4.760292 4.955144 4.908447 4.749286 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892401 2.678682 37 H 7.255200 8.452209 9.126558 8.746869 7.656162 38 H 8.979723 10.084531 10.558412 10.036276 8.987198 39 H 11.034419 12.032120 12.335894 11.728317 10.764677 40 H 9.852348 10.562941 10.381891 9.516265 8.771441 41 H 7.449239 8.247613 8.163907 7.304177 6.439729 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390557 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016208 4.722813 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202847 4.256127 2.788013 29 C 6.452570 5.530396 4.951995 3.747578 2.414447 30 C 5.090859 4.149325 3.778607 2.472138 1.397583 31 C 8.775982 7.727931 6.605956 5.684295 4.216198 32 H 6.481392 7.726615 9.834127 9.943758 11.270057 33 H 4.655812 5.336204 6.751315 7.325953 8.775359 34 H 3.866890 4.577495 6.214300 6.551381 7.915664 35 H 6.000127 7.045742 9.116598 8.856410 9.879491 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838147 3.485321 1.076911 2.222894 2.928432 38 H 6.198262 4.836668 2.707408 2.735022 2.157357 39 H 8.142850 6.863282 5.048407 4.641833 3.395250 40 H 6.929769 6.168637 5.893715 4.613159 3.395268 41 H 4.454829 3.753311 4.045635 2.656775 2.139391 42 H 2.697118 3.900245 6.114634 5.922918 7.113003 43 H 2.834317 3.580120 5.324625 5.508323 6.828134 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434873 13.667861 13.848536 12.817798 11.498614 33 H 9.651464 10.999993 11.537589 10.821915 9.449267 34 H 8.924782 10.199831 10.571800 9.741483 8.399789 35 H 11.126901 12.143256 12.047502 10.909883 9.772600 36 H 6.239841 7.305654 7.291438 6.199174 4.905407 37 H 2.879743 4.209581 5.252781 5.286101 4.298075 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309924 9.456490 9.568445 8.553108 7.270703 43 H 7.830597 9.082686 9.447209 8.639368 7.314559 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955943 4.951201 3.554331 0.000000 35 H 13.249048 5.565064 7.021577 4.255030 0.000000 36 H 8.605681 6.627212 5.419552 4.505905 5.824225 37 H 6.583629 10.697562 7.382787 6.956951 10.032728 38 H 4.569308 12.464801 9.394233 8.842014 11.410119 39 H 2.663251 14.570169 11.730636 11.014699 13.110613 40 H 2.666899 13.131330 11.434318 10.253418 11.023433 41 H 4.587896 10.720728 8.992281 7.842420 8.908630 42 H 10.889337 4.572897 3.830742 4.513566 6.136950 43 H 10.822108 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.593000 2.212038 0.000000 39 H 8.304565 4.654839 2.449999 0.000000 40 H 6.519813 6.306839 4.943204 4.287525 0.000000 41 H 4.093579 4.774383 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474898 10.385153 8.891339 43 H 3.388165 6.151141 7.777223 9.899520 9.171042 41 42 43 41 H 0.000000 42 H 6.533086 0.000000 43 H 6.798349 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145430111 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792842205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000051 -0.000029 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2330 1823. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2476 1690. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000073 -0.000000144 2 9 -0.000000678 0.000000989 0.000000270 3 9 0.000000524 -0.000000174 0.000000007 4 8 -0.000000785 -0.000000110 -0.000000152 5 1 -0.000000714 0.000000194 -0.000000052 6 7 -0.000000976 -0.000000574 -0.000000344 7 7 -0.000000311 -0.000000604 -0.000000244 8 7 -0.000000429 -0.000000591 -0.000000234 9 7 0.000000231 -0.000000013 0.000000118 10 7 0.000001492 0.000000312 0.000000349 11 6 -0.000000632 -0.000000609 -0.000000335 12 6 -0.000001004 -0.000000597 -0.000000390 13 6 -0.000000215 -0.000000605 -0.000000302 14 6 -0.000000355 -0.000000279 -0.000000071 15 6 -0.000000155 0.000000278 -0.000000037 16 6 -0.000000498 0.000000399 0.000000105 17 6 -0.000000403 0.000000720 0.000000180 18 6 0.000000015 0.000000672 0.000000243 19 6 0.000000389 0.000000392 0.000000240 20 6 0.000000273 0.000000116 0.000000092 21 6 0.000000045 -0.000000123 0.000000074 22 6 -0.000000049 -0.000000081 -0.000000130 23 6 -0.000000401 0.000000006 0.000000005 24 6 0.000000092 0.000000086 -0.000000077 25 6 0.000000400 0.000000075 0.000000088 26 6 0.000000232 0.000000111 0.000000096 27 6 0.000000536 0.000000170 0.000000151 28 6 0.000000948 0.000000231 0.000000249 29 6 0.000001088 0.000000159 0.000000246 30 6 0.000000813 0.000000142 0.000000182 31 6 0.000001297 0.000000233 0.000000212 32 1 -0.000000553 -0.000000552 -0.000000282 33 1 -0.000001163 -0.000000599 -0.000000396 34 1 -0.000000802 0.000000444 0.000000021 35 1 0.000000158 0.000000955 0.000000356 36 1 0.000000372 -0.000000151 -0.000000010 37 1 -0.000000575 0.000000032 -0.000000056 38 1 -0.000000081 0.000000052 0.000000000 39 1 0.000000419 0.000000177 0.000000112 40 1 0.000001450 0.000000208 0.000000297 41 1 0.000000928 0.000000115 0.000000175 42 1 0.000000077 -0.000000712 -0.000000251 43 1 -0.000000417 -0.000000824 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000476 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 0.000000023 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 55 DE= 5.78D-11 DEPred=-5.93D-12 R=-9.74D+00 Trust test=-9.74D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00101 0.00379 0.00599 0.00732 0.01179 Eigenvalues --- 0.01222 0.01526 0.01608 0.01685 0.01841 Eigenvalues --- 0.01875 0.01899 0.02078 0.02110 0.02120 Eigenvalues --- 0.02124 0.02136 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02243 0.02254 0.02259 0.02300 Eigenvalues --- 0.02352 0.02378 0.02436 0.02475 0.02540 Eigenvalues --- 0.02574 0.02644 0.03623 0.04247 0.05514 Eigenvalues --- 0.05599 0.06271 0.06339 0.07002 0.07730 Eigenvalues --- 0.08076 0.08298 0.09296 0.12804 0.13331 Eigenvalues --- 0.15445 0.15752 0.15855 0.15960 0.15976 Eigenvalues --- 0.15998 0.16005 0.16012 0.16032 0.16127 Eigenvalues --- 0.16267 0.16858 0.20608 0.21820 0.22047 Eigenvalues --- 0.22765 0.22975 0.23377 0.23625 0.23858 Eigenvalues --- 0.23915 0.24493 0.24835 0.24917 0.25024 Eigenvalues --- 0.25301 0.25360 0.25859 0.26263 0.26662 Eigenvalues --- 0.27724 0.30527 0.32887 0.34324 0.34694 Eigenvalues --- 0.34950 0.35488 0.35532 0.35798 0.35872 Eigenvalues --- 0.35918 0.35941 0.35977 0.36106 0.36261 Eigenvalues --- 0.36410 0.36554 0.37134 0.38529 0.40173 Eigenvalues --- 0.40915 0.41468 0.42128 0.42596 0.43056 Eigenvalues --- 0.43803 0.44779 0.45448 0.46162 0.46373 Eigenvalues --- 0.47221 0.47291 0.47370 0.48232 0.49288 Eigenvalues --- 0.50612 0.51722 0.52296 0.52675 0.53593 Eigenvalues --- 0.53705 0.54569 0.55380 0.56836 0.60003 Eigenvalues --- 0.61802 0.68127 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.28774233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01193078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89460 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 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-3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00685 0.00000 0.00000 0.00001 0.00001 0.00686 D79 -3.05525 0.00000 0.00000 0.00008 0.00008 -3.05516 D80 0.08592 0.00000 0.00000 0.00008 0.00008 0.08599 D81 0.09914 0.00000 0.00000 0.00009 0.00009 0.09922 D82 -3.04289 0.00000 0.00000 0.00008 0.00008 -3.04280 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00633 -0.00000 0.00000 -0.00001 -0.00001 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.556548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229517 5.328495 7.763830 2 9 0 -0.197820 7.355250 1.466891 3 9 0 3.059961 10.104031 4.835247 4 8 0 2.796888 5.893056 5.092813 5 1 0 1.849042 5.717091 5.063906 6 7 0 4.816668 6.251629 1.482635 7 7 0 4.790279 8.247122 2.541874 8 7 0 4.713037 7.232793 3.431506 9 7 0 1.925693 7.700853 8.772245 10 7 0 -0.170282 9.202910 15.904725 11 6 0 4.854877 7.605704 1.393750 12 6 0 4.716539 6.055237 2.779323 13 6 0 4.480668 7.502119 4.824289 14 6 0 2.996147 7.285830 5.186105 15 6 0 2.089120 8.057263 4.171781 16 6 0 1.295020 7.348536 3.271146 17 6 0 0.562174 8.047821 2.329081 18 6 0 0.533574 9.442857 2.311023 19 6 0 1.361812 10.105890 3.179702 20 6 0 2.146570 9.442791 4.069953 21 6 0 2.645189 7.810112 6.511781 22 6 0 2.261030 7.093777 7.631286 23 6 0 1.761900 5.489022 9.381824 24 6 0 1.653994 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081501 26 6 0 1.073421 6.442491 12.155702 27 6 0 0.703952 6.924038 13.397272 28 6 0 0.521517 8.297121 13.582492 29 6 0 0.714184 9.178104 12.514743 30 6 0 1.083285 8.686670 11.277179 31 6 0 0.139716 8.798047 14.864294 32 1 0 4.938623 8.132757 0.458310 33 1 0 4.646392 5.110367 3.289493 34 1 0 1.287026 6.270085 3.235110 35 1 0 -0.182594 9.943228 1.668738 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578524 4.616986 9.986525 38 1 0 1.218576 5.378695 12.031862 39 1 0 0.557806 6.246527 14.225661 40 1 0 0.572790 10.238821 12.662258 41 1 0 1.234999 9.356935 10.444250 42 1 0 4.766971 8.530560 5.010636 43 1 0 5.078309 6.830235 5.437955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046357 0.000000 3 F 5.663213 5.432749 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754152 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134522 5.400650 4.152285 4.681670 7 N 6.507281 5.179976 3.420770 4.002815 4.627373 8 N 5.344461 5.290673 3.598216 2.868182 3.628299 9 N 2.595630 7.615573 4.749925 4.191102 4.206300 10 N 9.329754 14.555607 11.566324 11.690025 11.565118 11 C 7.256453 5.059429 4.615979 4.566350 5.106070 12 C 5.617717 5.250089 4.833612 3.010582 3.681875 13 C 4.293393 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410046 1.947235 15 C 4.513170 3.611004 2.360504 2.456223 2.515935 16 C 5.013787 2.341784 3.626869 2.773536 2.486472 17 C 6.301687 1.341870 4.092409 4.156342 3.816752 18 C 7.038274 2.367615 3.632009 5.045992 4.815616 19 C 6.677623 3.596136 2.371612 4.844317 4.800955 20 C 5.529832 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808659 2.871388 2.389893 2.666632 22 C 1.770532 6.641843 4.185421 2.858797 2.942182 23 C 1.691845 8.364776 6.607166 4.430582 4.324815 24 C 2.555267 8.506520 6.074564 4.887739 4.821975 25 C 3.985263 9.725389 7.072181 6.342840 6.253406 26 C 4.676119 10.802772 8.422725 7.290859 7.170869 27 C 6.050519 11.972182 9.432466 8.625969 8.497820 28 C 6.751802 12.173429 9.285630 9.112162 8.999177 29 C 6.299754 11.234304 8.082987 8.379394 8.293460 30 C 4.993477 9.982768 6.885829 6.999078 6.928891 31 C 8.174451 13.479096 10.526881 10.534770 10.414494 32 H 8.280927 5.291955 5.154888 5.575115 6.049170 33 H 5.090045 5.641611 5.462856 2.699117 3.367763 34 H 4.720612 2.551265 4.516955 2.423405 1.991521 35 H 8.016494 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104538 2.212754 3.368135 3.628400 37 H 2.422893 9.123468 7.670593 5.202036 5.051296 38 H 4.386413 10.841198 8.804020 7.134847 7.004599 39 H 6.737408 12.829126 10.455669 9.409960 9.267435 40 H 7.130964 11.586417 8.213787 9.007152 8.933634 41 H 4.939843 9.308743 5.945550 6.563218 6.524845 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972471 6.624389 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879083 6.042505 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439291 12 C 1.315292 2.205942 1.346103 6.812635 14.354966 13 C 3.583750 2.420806 1.437490 4.706778 12.136726 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234542 3.160523 2.848281 4.617142 12.003307 16 C 4.099266 3.681865 3.423734 5.548330 12.852749 17 C 4.695051 4.238146 4.371416 6.594993 13.644371 18 C 5.405096 4.427484 4.858784 6.835201 13.614027 19 C 5.447146 3.951738 4.421403 6.113813 12.848693 20 C 4.899710 3.279306 3.446514 5.019431 12.061807 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799087 4.865164 1.335208 8.877473 23 C 8.503550 7.972647 6.867040 2.300133 7.750777 24 C 8.872645 7.990540 7.034086 1.341539 6.842958 25 C 10.289835 9.285447 8.391414 2.432634 5.374862 26 C 11.312060 10.464102 9.485937 3.709127 4.818909 27 C 12.622406 11.674258 10.746376 4.846336 3.499266 28 C 13.001496 11.837232 11.033774 5.046357 2.586853 29 C 12.128563 10.813852 10.113371 4.201942 3.503552 30 C 10.761071 9.499503 8.766039 2.820670 4.822046 31 C 14.402323 13.182310 12.412652 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304536 33 H 2.143877 3.227827 2.128216 6.646307 14.110044 34 H 3.940797 4.081915 3.564117 5.754551 13.086037 35 H 6.217327 5.326219 5.866942 7.741636 14.255229 36 H 6.175047 4.658260 4.147244 2.549402 9.696141 37 H 9.245203 8.883473 7.722429 3.332453 7.688571 38 H 11.180093 10.537780 9.466524 4.064177 5.617172 39 H 13.435872 12.586782 11.608293 5.807403 3.477006 40 H 12.605243 11.143440 10.553892 4.837750 3.484087 41 H 10.138137 8.736089 8.110938 2.452604 5.640508 42 H 4.200331 2.485089 2.044691 4.786541 11.979554 43 H 4.005970 3.236946 2.078778 4.670595 11.946990 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032782 3.690705 3.547420 2.562193 1.394286 17 C 4.415610 4.629455 4.677441 3.829810 2.393157 18 C 4.784368 5.403005 5.065819 4.356963 2.793209 19 C 4.652102 5.274683 4.383098 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417829 22 C 6.774729 5.536211 3.601773 2.560506 3.595279 23 C 8.823614 7.255585 5.675860 4.728207 5.817859 24 C 8.984565 7.655014 5.721403 4.781718 5.731448 25 C 10.335469 9.078749 7.037481 6.144286 6.998141 26 C 11.466128 10.066716 8.153636 7.278969 8.208662 27 C 12.719253 11.384047 9.385831 8.532779 9.397477 28 C 12.954593 11.803928 9.644326 8.811686 9.543395 29 C 11.970558 10.979506 8.725733 7.905504 8.529463 30 C 10.633699 9.609294 7.388177 6.536251 7.203786 31 C 14.321661 13.210483 11.014763 10.203595 10.893978 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231317 3.466332 3.773956 2.785536 2.171339 35 H 5.560193 6.352272 6.136979 5.434889 3.870758 36 H 5.824840 5.205247 2.914419 2.183647 2.663482 37 H 9.669680 7.991212 6.587497 5.672426 6.775505 38 H 11.460876 9.914784 8.191416 7.325388 8.349458 39 H 13.600372 12.179915 10.264072 9.420151 10.329772 40 H 12.338916 11.504149 9.175773 8.395575 8.896440 41 H 9.903629 9.042867 6.749717 5.919392 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845799 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540865 4.678722 4.977062 4.245045 2.979394 22 C 4.473131 5.648866 6.066917 5.449588 4.267793 23 C 6.404386 7.597893 8.193768 7.742213 6.632966 24 C 6.512295 7.602100 7.967311 7.351431 6.275400 25 C 7.810484 8.811158 9.054560 8.380780 7.380135 26 C 8.933385 9.970003 10.305889 9.699085 8.690961 27 C 10.152241 11.125999 11.370066 10.721740 9.768529 28 C 10.383736 11.256246 11.329558 10.592251 9.718115 29 C 9.440804 10.249311 10.208753 9.403361 8.569497 30 C 8.119852 8.985997 9.014763 8.225624 7.324370 31 C 11.740396 12.564748 12.575990 11.820900 10.998225 32 H 4.669356 4.760284 4.955135 4.908442 4.749286 33 H 4.030066 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866462 4.855441 3.892405 2.678685 37 H 7.255210 8.452222 9.126571 8.746878 7.656168 38 H 8.979770 10.084595 10.558473 10.036316 8.987216 39 H 11.034461 12.032178 12.335953 11.728356 10.764696 40 H 9.852327 10.562914 10.381867 9.516254 8.771439 41 H 7.449208 8.247572 8.163870 7.304155 6.439720 42 H 4.059242 5.010399 5.103122 4.174817 2.929770 43 H 4.390555 5.616324 6.103943 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016202 4.722810 3.012891 2.501913 1.397070 27 C 7.208572 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530399 4.951991 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726614 9.834124 9.943756 11.270055 33 H 4.655811 5.336200 6.751309 7.325947 8.775353 34 H 3.866893 4.577500 6.214310 6.551391 7.915675 35 H 6.000133 7.045753 9.116616 8.856430 9.879515 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198250 4.836661 2.707411 2.735020 2.157357 39 H 8.142844 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454841 3.753317 4.045630 2.656775 2.139391 42 H 2.697117 3.900242 6.114629 5.922911 7.112997 43 H 2.834314 3.580114 5.324614 5.508312 6.828123 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434861 13.667852 13.848537 12.817808 11.498624 33 H 9.651443 10.999975 11.537583 10.821922 9.449275 34 H 8.924814 10.199861 10.571811 9.741474 8.399777 35 H 11.126956 12.143310 12.047529 10.909879 9.772590 36 H 6.239835 7.305649 7.291440 6.199183 4.905417 37 H 2.879744 4.209580 5.252774 5.286092 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309893 9.456464 9.568442 8.553129 7.270727 43 H 7.830556 9.082650 9.447200 8.639387 7.314581 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957050 4.151606 0.000000 34 H 11.955954 4.951194 3.554328 0.000000 35 H 13.249076 5.565051 7.021573 4.255030 0.000000 36 H 8.605683 6.627214 5.419552 4.505906 5.824230 37 H 6.583622 10.697560 7.382783 6.956961 10.032745 38 H 4.569308 12.464779 9.394197 8.842064 11.410196 39 H 2.663251 14.570154 11.730608 11.014741 13.110687 40 H 2.666898 13.131350 11.434334 10.253395 11.023405 41 H 4.587896 10.720748 8.992302 7.842388 8.908587 42 H 10.889335 4.572897 3.830743 4.513563 6.136946 43 H 10.822100 5.149072 2.785747 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592985 2.212050 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519828 6.306828 4.943204 4.287525 0.000000 41 H 4.093598 4.774373 4.283360 4.942904 2.477055 42 H 2.681770 7.088140 8.474843 10.385113 8.891379 43 H 3.388164 6.151134 7.777153 9.899467 9.171080 41 42 43 41 H 0.000000 42 H 6.533137 0.000000 43 H 6.798399 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143739378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791151432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000074 0.000042 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3428 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 421. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000607 -0.000000039 -0.000000069 2 9 -0.000000687 0.000000951 0.000000234 3 9 0.000000542 -0.000000193 0.000000012 4 8 -0.000000646 -0.000000070 -0.000000138 5 1 -0.000000860 0.000000164 -0.000000056 6 7 -0.000001055 -0.000000548 -0.000000366 7 7 -0.000000252 -0.000000590 -0.000000287 8 7 -0.000000561 -0.000000650 -0.000000366 9 7 0.000000250 -0.000000036 -0.000000046 10 7 0.000001509 0.000000305 0.000000315 11 6 -0.000000611 -0.000000572 -0.000000269 12 6 -0.000000865 -0.000000606 -0.000000337 13 6 -0.000000313 -0.000000618 -0.000000225 14 6 -0.000000190 -0.000000157 -0.000000136 15 6 -0.000000175 0.000000027 0.000000114 16 6 -0.000000475 0.000000441 0.000000071 17 6 -0.000000345 0.000000674 0.000000214 18 6 0.000000095 0.000000744 0.000000287 19 6 0.000000304 0.000000475 0.000000157 20 6 0.000000255 0.000000169 0.000000096 21 6 -0.000000007 -0.000000114 -0.000000161 22 6 -0.000000116 -0.000000055 0.000000086 23 6 -0.000000342 0.000000026 -0.000000092 24 6 0.000000085 -0.000000018 0.000000098 25 6 0.000000368 0.000000099 0.000000081 26 6 0.000000244 0.000000089 0.000000028 27 6 0.000000512 0.000000109 0.000000114 28 6 0.000000980 0.000000176 0.000000169 29 6 0.000001146 0.000000235 0.000000203 30 6 0.000000845 0.000000108 0.000000155 31 6 0.000001229 0.000000293 0.000000387 32 1 -0.000000559 -0.000000566 -0.000000286 33 1 -0.000001167 -0.000000597 -0.000000386 34 1 -0.000000831 0.000000423 0.000000050 35 1 0.000000110 0.000000962 0.000000386 36 1 0.000000371 -0.000000132 0.000000012 37 1 -0.000000554 0.000000055 -0.000000094 38 1 -0.000000132 0.000000069 0.000000016 39 1 0.000000396 0.000000145 0.000000133 40 1 0.000001463 0.000000249 0.000000305 41 1 0.000000947 0.000000132 0.000000201 42 1 0.000000078 -0.000000717 -0.000000247 43 1 -0.000000379 -0.000000838 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000476 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 0.000000026 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 56 DE= -1.23D-11 DEPred=-1.56D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00074 0.00408 0.00600 0.00740 0.01184 Eigenvalues --- 0.01223 0.01529 0.01610 0.01685 0.01841 Eigenvalues --- 0.01876 0.01910 0.02078 0.02115 0.02120 Eigenvalues --- 0.02125 0.02146 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02242 0.02254 0.02259 0.02302 Eigenvalues --- 0.02353 0.02385 0.02437 0.02476 0.02540 Eigenvalues --- 0.02574 0.02649 0.03633 0.04275 0.05514 Eigenvalues --- 0.05603 0.06305 0.06377 0.07025 0.07736 Eigenvalues --- 0.08080 0.08299 0.09292 0.12808 0.13330 Eigenvalues --- 0.15474 0.15757 0.15859 0.15965 0.15978 Eigenvalues --- 0.15998 0.16005 0.16012 0.16034 0.16127 Eigenvalues --- 0.16303 0.16870 0.20676 0.21866 0.22051 Eigenvalues --- 0.22772 0.22976 0.23388 0.23625 0.23864 Eigenvalues --- 0.23930 0.24498 0.24835 0.24916 0.25022 Eigenvalues --- 0.25308 0.25375 0.25861 0.26278 0.26675 Eigenvalues --- 0.27727 0.30569 0.32892 0.34319 0.34711 Eigenvalues --- 0.34950 0.35487 0.35529 0.35798 0.35872 Eigenvalues --- 0.35918 0.35942 0.35977 0.36106 0.36269 Eigenvalues --- 0.36409 0.36548 0.37139 0.38528 0.40216 Eigenvalues --- 0.40944 0.41468 0.42140 0.42606 0.43062 Eigenvalues --- 0.43820 0.44778 0.45457 0.46163 0.46371 Eigenvalues --- 0.47225 0.47298 0.47375 0.48248 0.49290 Eigenvalues --- 0.50622 0.51738 0.52300 0.52679 0.53641 Eigenvalues --- 0.53741 0.54572 0.55387 0.56833 0.60037 Eigenvalues --- 0.61819 0.68188 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.39455667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49650 0.50350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.323579D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229532 5.328495 7.763832 2 9 0 -0.197827 7.355231 1.466902 3 9 0 3.059952 10.104032 4.835243 4 8 0 2.796902 5.893055 5.092815 5 1 0 1.849057 5.717086 5.063910 6 7 0 4.816672 6.251639 1.482632 7 7 0 4.790274 8.247132 2.541870 8 7 0 4.713039 7.232803 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170288 9.202914 15.904721 11 6 0 4.854873 7.605714 1.393746 12 6 0 4.716546 6.055247 2.779320 13 6 0 4.480672 7.502128 4.824286 14 6 0 2.996153 7.285831 5.186105 15 6 0 2.089118 8.057258 4.171784 16 6 0 1.295020 7.348526 3.271152 17 6 0 0.562166 8.047806 2.329089 18 6 0 0.533558 9.442842 2.311031 19 6 0 1.361795 10.105880 3.179706 20 6 0 2.146561 9.442787 4.069954 21 6 0 2.645193 7.810113 6.511781 22 6 0 2.261037 7.093778 7.631286 23 6 0 1.761911 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073375 6.442487 12.155690 27 6 0 0.703905 6.924036 13.397259 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714226 9.178109 12.514751 30 6 0 1.083329 8.686674 11.277188 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938614 8.132766 0.458306 33 1 0 4.646406 5.110377 3.289491 34 1 0 1.287031 6.270075 3.235117 35 1 0 -0.182616 9.943208 1.668750 36 1 0 2.664570 8.883027 6.637770 37 1 0 1.578542 4.616984 9.986527 38 1 0 1.218493 5.378687 12.031842 39 1 0 0.557723 6.246522 14.225640 40 1 0 0.572866 10.238830 12.662274 41 1 0 1.235076 9.356941 10.444267 42 1 0 4.766970 8.530570 5.010632 43 1 0 5.078318 6.830247 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754151 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507283 5.179980 3.420768 4.002815 4.627372 8 N 5.344463 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615565 4.749925 4.191102 4.206299 10 N 9.329755 14.555594 11.566322 11.690025 11.565118 11 C 7.256455 5.059433 4.615976 4.566350 5.106070 12 C 5.617720 5.250091 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942181 23 C 1.691845 8.364767 6.607166 4.430582 4.324812 24 C 2.555267 8.506510 6.074564 4.887739 4.821973 25 C 3.985263 9.725378 7.072180 6.342841 6.253405 26 C 4.676120 10.802743 8.422728 7.290859 7.170861 27 C 6.050520 11.972154 9.432468 8.625970 8.497813 28 C 6.751803 12.173417 9.285628 9.112162 8.999176 29 C 6.299755 11.234309 8.082982 8.379395 8.293465 30 C 4.993477 9.982776 6.885825 6.999079 6.928897 31 C 8.174452 13.479083 10.526879 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575115 6.049170 33 H 5.090048 5.641613 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123459 7.670593 5.202036 5.051294 38 H 4.386414 10.841155 8.804027 7.134847 7.004585 39 H 6.737409 12.829087 10.455672 9.409960 9.267424 40 H 7.130965 11.586435 8.213779 9.007152 8.933643 41 H 4.939844 9.308767 5.945542 6.563219 6.524858 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852741 17 C 4.695054 4.238149 4.371418 6.594986 13.644360 18 C 5.405099 4.427487 4.858785 6.835193 13.614014 19 C 5.447147 3.951740 4.421404 6.113807 12.848682 20 C 4.899709 3.279306 3.446514 5.019427 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374863 26 C 11.312067 10.464111 9.485948 3.709129 4.818909 27 C 12.622413 11.674265 10.746386 4.846337 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128559 10.813845 10.113364 4.201940 3.503552 30 C 10.761067 9.499495 8.766032 2.820667 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940801 4.081918 3.564119 5.754546 13.086030 35 H 6.217331 5.326223 5.866944 7.741626 14.255212 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180106 10.537797 9.466544 4.064180 5.617172 39 H 13.435882 12.586795 11.608308 5.807404 3.477006 40 H 12.605236 11.143426 10.553880 4.837747 3.484087 41 H 10.138128 8.736074 8.110923 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274685 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655017 5.721407 4.781718 5.731444 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466135 10.066726 8.153650 7.278971 8.208653 27 C 12.719259 11.384056 9.385843 8.532781 9.397468 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970553 10.979502 8.725726 7.905502 8.529463 30 C 10.633693 9.609289 7.388169 6.536248 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587500 5.672426 6.775501 38 H 11.460890 9.914801 8.191440 7.325393 8.349446 39 H 13.600382 12.179928 10.264090 9.420153 10.329761 40 H 12.338905 11.504140 9.175758 8.395571 8.896443 41 H 9.903618 9.042856 6.749698 5.919388 6.462400 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648861 6.066911 5.449584 4.267791 23 C 6.404380 7.597885 8.193759 7.742207 6.632962 24 C 6.512289 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811148 9.054549 8.380772 7.380130 26 C 8.933368 9.969979 10.305865 9.699069 8.690953 27 C 10.152225 11.125976 11.370043 10.721723 9.768520 28 C 10.383729 11.256235 11.329545 10.592241 9.718109 29 C 9.440807 10.249314 10.208753 9.403360 8.569495 30 C 8.119856 8.986002 9.014766 8.225625 7.324369 31 C 11.740389 12.564737 12.575977 11.820889 10.998219 32 H 4.669359 4.760288 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255203 8.452214 9.126563 8.746872 7.656164 38 H 8.979745 10.084561 10.558441 10.036294 8.987206 39 H 11.034438 12.032147 12.335922 11.728335 10.764686 40 H 9.852337 10.562926 10.381877 9.516258 8.771440 41 H 7.449222 8.247591 8.163887 7.304165 6.439724 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090862 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751313 7.325951 8.775357 34 H 3.866891 4.577497 6.214304 6.551385 7.915669 35 H 6.000130 7.045746 9.116606 8.856418 9.879501 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198256 4.836665 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580118 5.324621 5.508318 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434867 13.667857 13.848537 12.817803 11.498619 33 H 9.651454 10.999985 11.537587 10.821919 9.449271 34 H 8.924797 10.199845 10.571804 9.741477 8.399782 35 H 11.126926 12.143280 12.047514 10.909879 9.772593 36 H 6.239838 7.305652 7.291439 6.199179 4.905412 37 H 2.879743 4.209580 5.252777 5.286097 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309909 9.456478 9.568444 8.553119 7.270715 43 H 7.830578 9.082669 9.447206 8.639378 7.314571 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955947 4.951198 3.554330 0.000000 35 H 13.249060 5.565058 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824227 37 H 6.583625 10.697561 7.382786 6.956955 10.032735 38 H 4.569308 12.464790 9.394216 8.842038 11.410155 39 H 2.663251 14.570161 11.730623 11.014719 13.110647 40 H 2.666899 13.131340 11.434326 10.253406 11.023417 41 H 4.587896 10.720738 8.992292 7.842403 8.908607 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592992 2.212044 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519821 6.306834 4.943204 4.287525 0.000000 41 H 4.093588 4.774378 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474871 10.385134 8.891359 43 H 3.388164 6.151139 7.777190 9.899495 9.171062 41 42 43 41 H 0.000000 42 H 6.533112 0.000000 43 H 6.798375 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144828245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792240319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1691 217. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000593 -0.000000062 -0.000000125 2 9 -0.000000671 0.000000982 0.000000266 3 9 0.000000529 -0.000000189 0.000000005 4 8 -0.000000721 -0.000000115 -0.000000149 5 1 -0.000000781 0.000000184 -0.000000049 6 7 -0.000001018 -0.000000579 -0.000000361 7 7 -0.000000285 -0.000000609 -0.000000262 8 7 -0.000000499 -0.000000628 -0.000000311 9 7 0.000000244 -0.000000015 0.000000028 10 7 0.000001502 0.000000308 0.000000336 11 6 -0.000000614 -0.000000560 -0.000000296 12 6 -0.000000936 -0.000000595 -0.000000342 13 6 -0.000000249 -0.000000619 -0.000000270 14 6 -0.000000295 -0.000000191 -0.000000096 15 6 -0.000000174 0.000000163 0.000000012 16 6 -0.000000493 0.000000445 0.000000068 17 6 -0.000000370 0.000000698 0.000000208 18 6 0.000000056 0.000000688 0.000000267 19 6 0.000000359 0.000000399 0.000000209 20 6 0.000000260 0.000000146 0.000000095 21 6 0.000000023 -0.000000130 -0.000000036 22 6 -0.000000067 -0.000000050 -0.000000044 23 6 -0.000000372 0.000000008 -0.000000046 24 6 0.000000087 0.000000038 0.000000026 25 6 0.000000384 0.000000087 0.000000085 26 6 0.000000234 0.000000099 0.000000101 27 6 0.000000524 0.000000198 0.000000143 28 6 0.000000965 0.000000198 0.000000215 29 6 0.000001102 0.000000165 0.000000266 30 6 0.000000813 0.000000151 0.000000187 31 6 0.000001277 0.000000242 0.000000232 32 1 -0.000000555 -0.000000559 -0.000000289 33 1 -0.000001166 -0.000000597 -0.000000392 34 1 -0.000000815 0.000000434 0.000000041 35 1 0.000000137 0.000000960 0.000000368 36 1 0.000000367 -0.000000142 0.000000002 37 1 -0.000000569 0.000000028 -0.000000062 38 1 -0.000000097 0.000000050 0.000000003 39 1 0.000000417 0.000000165 0.000000110 40 1 0.000001454 0.000000217 0.000000291 41 1 0.000000934 0.000000125 0.000000178 42 1 0.000000075 -0.000000709 -0.000000248 43 1 -0.000000399 -0.000000827 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 57 DE= -9.55D-12 DEPred=-1.32D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00099 0.00380 0.00599 0.00730 0.01180 Eigenvalues --- 0.01221 0.01526 0.01608 0.01684 0.01841 Eigenvalues --- 0.01876 0.01899 0.02078 0.02109 0.02120 Eigenvalues --- 0.02124 0.02135 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02241 0.02254 0.02259 0.02301 Eigenvalues --- 0.02353 0.02378 0.02435 0.02475 0.02540 Eigenvalues --- 0.02574 0.02646 0.03632 0.04259 0.05514 Eigenvalues --- 0.05600 0.06274 0.06341 0.07006 0.07723 Eigenvalues --- 0.08077 0.08298 0.09290 0.12803 0.13330 Eigenvalues --- 0.15430 0.15753 0.15856 0.15958 0.15975 Eigenvalues --- 0.15997 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16259 0.16841 0.20609 0.21812 0.22047 Eigenvalues --- 0.22759 0.22975 0.23376 0.23624 0.23862 Eigenvalues --- 0.23921 0.24487 0.24833 0.24917 0.25021 Eigenvalues --- 0.25292 0.25366 0.25858 0.26267 0.26675 Eigenvalues --- 0.27725 0.30520 0.32891 0.34313 0.34691 Eigenvalues --- 0.34948 0.35488 0.35529 0.35799 0.35872 Eigenvalues --- 0.35919 0.35941 0.35977 0.36106 0.36263 Eigenvalues --- 0.36404 0.36543 0.37098 0.38503 0.40193 Eigenvalues --- 0.40915 0.41454 0.42107 0.42590 0.43047 Eigenvalues --- 0.43811 0.44774 0.45444 0.46163 0.46379 Eigenvalues --- 0.47222 0.47288 0.47378 0.48248 0.49275 Eigenvalues --- 0.50602 0.51729 0.52298 0.52674 0.53591 Eigenvalues --- 0.53707 0.54571 0.55383 0.56832 0.60064 Eigenvalues --- 0.61805 0.68119 1.28937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.41169602D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.88063334D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 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A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 -0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 -0.00000 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0.00004 0.00004 0.09922 D82 -3.04284 0.00000 0.00000 0.00003 0.00003 -3.04281 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.686397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229520 5.328495 7.763830 2 9 0 -0.197821 7.355247 1.466893 3 9 0 3.059960 10.104031 4.835246 4 8 0 2.796890 5.893055 5.092814 5 1 0 1.849045 5.717090 5.063907 6 7 0 4.816668 6.251631 1.482635 7 7 0 4.790278 8.247124 2.541873 8 7 0 4.713038 7.232795 3.431505 9 7 0 1.925693 7.700853 8.772245 10 7 0 -0.170284 9.202911 15.904724 11 6 0 4.854876 7.605706 1.393749 12 6 0 4.716540 6.055239 2.779322 13 6 0 4.480669 7.502121 4.824288 14 6 0 2.996148 7.285830 5.186105 15 6 0 2.089120 8.057262 4.171782 16 6 0 1.295020 7.348535 3.271147 17 6 0 0.562172 8.047818 2.329083 18 6 0 0.533571 9.442855 2.311025 19 6 0 1.361809 10.105888 3.179703 20 6 0 2.146569 9.442791 4.069953 21 6 0 2.645190 7.810112 6.511781 22 6 0 2.261032 7.093778 7.631286 23 6 0 1.761903 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081501 26 6 0 1.073413 6.442490 12.155700 27 6 0 0.703943 6.924038 13.397270 28 6 0 0.521516 8.297121 13.582491 29 6 0 0.714191 9.178105 12.514745 30 6 0 1.083293 8.686671 11.277180 31 6 0 0.139715 8.798048 14.864293 32 1 0 4.938621 8.132758 0.458309 33 1 0 4.646395 5.110369 3.289492 34 1 0 1.287027 6.270083 3.235112 35 1 0 -0.182598 9.943224 1.668741 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578528 4.616985 9.986526 38 1 0 1.218562 5.378694 12.031859 39 1 0 0.557791 6.246526 14.225658 40 1 0 0.572803 10.238823 12.662260 41 1 0 1.235012 9.356936 10.444253 42 1 0 4.766971 8.530561 5.010635 43 1 0 5.078311 6.830236 5.437954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046356 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754152 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134523 5.400650 4.152285 4.681670 7 N 6.507281 5.179977 3.420770 4.002815 4.627373 8 N 5.344461 5.290674 3.598215 2.868182 3.628299 9 N 2.595630 7.615571 4.749925 4.191102 4.206300 10 N 9.329754 14.555604 11.566324 11.690025 11.565118 11 C 7.256453 5.059429 4.615978 4.566350 5.106070 12 C 5.617717 5.250089 4.833612 3.010582 3.681875 13 C 4.293393 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513169 3.611004 2.360504 2.456223 2.515935 16 C 5.013786 2.341784 3.626869 2.773536 2.486472 17 C 6.301686 1.341870 4.092409 4.156342 3.816752 18 C 7.038273 2.367615 3.632009 5.045992 4.815615 19 C 6.677622 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641842 4.185421 2.858797 2.942182 23 C 1.691845 8.364774 6.607166 4.430582 4.324814 24 C 2.555267 8.506517 6.074564 4.887739 4.821974 25 C 3.985263 9.725386 7.072181 6.342840 6.253406 26 C 4.676119 10.802766 8.422725 7.290859 7.170868 27 C 6.050519 11.972177 9.432467 8.625969 8.497818 28 C 6.751803 12.173426 9.285630 9.112162 8.999176 29 C 6.299754 11.234305 8.082986 8.379394 8.293461 30 C 4.993477 9.982769 6.885829 6.999078 6.928892 31 C 8.174452 13.479093 10.526881 10.534770 10.414494 32 H 8.280927 5.291956 5.154887 5.575115 6.049170 33 H 5.090045 5.641611 5.462856 2.699117 3.367763 34 H 4.720611 2.551265 4.516955 2.423405 1.991521 35 H 8.016493 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123466 7.670593 5.202036 5.051295 38 H 4.386414 10.841190 8.804022 7.134847 7.004597 39 H 6.737408 12.829119 10.455669 9.409960 9.267433 40 H 7.130964 11.586420 8.213786 9.007152 8.933635 41 H 4.939843 9.308746 5.945548 6.563218 6.524847 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972472 6.624389 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439291 12 C 1.315292 2.205942 1.346103 6.812635 14.354967 13 C 3.583750 2.420806 1.437490 4.706778 12.136726 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234541 3.160523 2.848281 4.617142 12.003306 16 C 4.099266 3.681865 3.423734 5.548329 12.852747 17 C 4.695051 4.238146 4.371416 6.594992 13.644368 18 C 5.405096 4.427485 4.858784 6.835199 13.614024 19 C 5.447146 3.951738 4.421403 6.113811 12.848690 20 C 4.899709 3.279306 3.446514 5.019430 12.061806 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799087 4.865164 1.335208 8.877473 23 C 8.503550 7.972648 6.867040 2.300133 7.750777 24 C 8.872645 7.990541 7.034087 1.341539 6.842958 25 C 10.289835 9.285448 8.391414 2.432634 5.374862 26 C 11.312061 10.464103 9.485939 3.709128 4.818909 27 C 12.622408 11.674259 10.746378 4.846336 3.499266 28 C 13.001496 11.837233 11.033774 5.046357 2.586853 29 C 12.128562 10.813851 10.113370 4.201942 3.503552 30 C 10.761070 9.499502 8.766038 2.820669 4.822046 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646307 14.110045 34 H 3.940798 4.081916 3.564118 5.754549 13.086035 35 H 6.217327 5.326220 5.866942 7.741633 14.255225 36 H 6.175047 4.658260 4.147244 2.549403 9.696141 37 H 9.245203 8.883473 7.722429 3.332453 7.688571 38 H 11.180095 10.537783 9.466528 4.064178 5.617172 39 H 13.435873 12.586785 11.608296 5.807403 3.477006 40 H 12.605242 11.143437 10.553890 4.837750 3.484087 41 H 10.138135 8.736086 8.110936 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670596 11.946992 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032782 3.690705 3.547421 2.562193 1.394286 17 C 4.415610 4.629456 4.677441 3.829810 2.393157 18 C 4.784369 5.403006 5.065819 4.356963 2.793209 19 C 4.652103 5.274683 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601773 2.560506 3.595278 23 C 8.823615 7.255585 5.675861 4.728207 5.817858 24 C 8.984565 7.655014 5.721404 4.781718 5.731447 25 C 10.335469 9.078749 7.037482 6.144286 6.998140 26 C 11.466129 10.066718 8.153638 7.278969 8.208660 27 C 12.719254 11.384049 9.385833 8.532780 9.397475 28 C 12.954594 11.803929 9.644327 8.811686 9.543394 29 C 11.970557 10.979506 8.725732 7.905504 8.529463 30 C 10.633698 9.609293 7.388176 6.536250 7.203786 31 C 14.321661 13.210483 11.014764 10.203595 10.893977 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231318 3.466333 3.773956 2.785536 2.171339 35 H 5.560194 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775504 38 H 11.460878 9.914787 8.191420 7.325389 8.349456 39 H 13.600374 12.179917 10.264075 9.420151 10.329770 40 H 12.338914 11.504147 9.175771 8.395574 8.896440 41 H 9.903628 9.042865 6.749714 5.919392 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473130 5.648865 6.066915 5.449587 4.267792 23 C 6.404385 7.597892 8.193766 7.742211 6.632965 24 C 6.512294 7.602098 7.967309 7.351429 6.275399 25 C 7.810483 8.811155 9.054557 8.380778 7.380134 26 C 8.933382 9.969998 10.305885 9.699082 8.690959 27 C 10.152238 11.125994 11.370062 10.721737 9.768527 28 C 10.383735 11.256243 11.329555 10.592249 9.718114 29 C 9.440804 10.249310 10.208752 9.403361 8.569496 30 C 8.119852 8.985997 9.014763 8.225624 7.324370 31 C 11.740394 12.564745 12.575987 11.820897 10.998224 32 H 4.669356 4.760284 4.955135 4.908442 4.749285 33 H 4.030066 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255208 8.452220 9.126569 8.746877 7.656167 38 H 8.979765 10.084589 10.558467 10.036312 8.987214 39 H 11.034456 12.032172 12.335947 11.728352 10.764694 40 H 9.852328 10.562915 10.381868 9.516254 8.771439 41 H 7.449210 8.247575 8.163872 7.304156 6.439721 42 H 4.059243 5.010399 5.103122 4.174817 2.929770 43 H 4.390555 5.616324 6.103943 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726613 9.834124 9.943756 11.270056 33 H 4.655812 5.336201 6.751309 7.325948 8.775354 34 H 3.866892 4.577500 6.214309 6.551389 7.915674 35 H 6.000132 7.045751 9.116614 8.856427 9.879511 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198251 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753317 4.045631 2.656775 2.139391 42 H 2.697117 3.900242 6.114629 5.922912 7.112998 43 H 2.834315 3.580115 5.324616 5.508313 6.828125 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667853 13.848537 12.817807 11.498623 33 H 9.651445 10.999977 11.537584 10.821921 9.449274 34 H 8.924811 10.199858 10.571809 9.741474 8.399778 35 H 11.126950 12.143304 12.047526 10.909878 9.772590 36 H 6.239835 7.305650 7.291440 6.199183 4.905416 37 H 2.879744 4.209580 5.252775 5.286093 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309896 9.456466 9.568443 8.553128 7.270725 43 H 7.830560 9.082654 9.447201 8.639386 7.314580 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957050 4.151606 0.000000 34 H 11.955952 4.951195 3.554328 0.000000 35 H 13.249072 5.565053 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824229 37 H 6.583622 10.697560 7.382783 6.956960 10.032743 38 H 4.569308 12.464781 9.394201 8.842059 11.410188 39 H 2.663251 14.570155 11.730611 11.014737 13.110679 40 H 2.666898 13.131348 11.434333 10.253396 11.023406 41 H 4.587896 10.720746 8.992300 7.842390 8.908589 42 H 10.889335 4.572897 3.830743 4.513564 6.136946 43 H 10.822101 5.149072 2.785747 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519827 6.306829 4.943204 4.287525 0.000000 41 H 4.093596 4.774374 4.283360 4.942904 2.477055 42 H 2.681770 7.088140 8.474848 10.385116 8.891376 43 H 3.388164 6.151135 7.777160 9.899472 9.171078 41 42 43 41 H 0.000000 42 H 6.533133 0.000000 43 H 6.798396 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144236049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791648101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2158 1822. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000621 -0.000000027 -0.000000026 2 9 -0.000000692 0.000000941 0.000000227 3 9 0.000000657 -0.000000083 0.000000117 4 8 -0.000000691 -0.000000055 -0.000000142 5 1 -0.000000834 0.000000143 -0.000000061 6 7 -0.000001014 -0.000000558 -0.000000399 7 7 -0.000000290 -0.000000647 -0.000000247 8 7 -0.000000510 -0.000000625 -0.000000328 9 7 0.000000282 -0.000000051 -0.000000143 10 7 0.000001513 0.000000298 0.000000303 11 6 -0.000000609 -0.000000580 -0.000000294 12 6 -0.000000923 -0.000000556 -0.000000321 13 6 -0.000000307 -0.000000639 -0.000000228 14 6 -0.000000207 -0.000000039 -0.000000067 15 6 -0.000000151 -0.000000131 0.000000117 16 6 -0.000000441 0.000000475 0.000000111 17 6 -0.000000344 0.000000711 0.000000227 18 6 0.000000025 0.000000610 0.000000237 19 6 0.000000248 0.000000760 0.000000081 20 6 0.000000202 -0.000000059 0.000000072 21 6 -0.000000020 -0.000000175 -0.000000098 22 6 -0.000000097 0.000000013 0.000000075 23 6 -0.000000330 -0.000000046 -0.000000136 24 6 0.000000094 0.000000030 -0.000000000 25 6 0.000000363 0.000000105 0.000000134 26 6 0.000000219 0.000000061 0.000000104 27 6 0.000000492 0.000000228 0.000000140 28 6 0.000000956 0.000000202 0.000000259 29 6 0.000001125 0.000000163 0.000000307 30 6 0.000000841 0.000000178 0.000000163 31 6 0.000001283 0.000000227 0.000000203 32 1 -0.000000558 -0.000000561 -0.000000295 33 1 -0.000001167 -0.000000603 -0.000000389 34 1 -0.000000829 0.000000449 0.000000046 35 1 0.000000128 0.000000965 0.000000389 36 1 0.000000369 -0.000000186 0.000000006 37 1 -0.000000557 0.000000058 -0.000000080 38 1 -0.000000131 0.000000065 -0.000000002 39 1 0.000000394 0.000000158 0.000000092 40 1 0.000001481 0.000000219 0.000000288 41 1 0.000000959 0.000000117 0.000000195 42 1 0.000000082 -0.000000739 -0.000000254 43 1 -0.000000391 -0.000000817 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000046 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 58 DE= -1.50D-11 DEPred=-2.69D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00060 0.00417 0.00600 0.00746 0.01185 Eigenvalues --- 0.01221 0.01531 0.01610 0.01684 0.01841 Eigenvalues --- 0.01877 0.01920 0.02078 0.02117 0.02120 Eigenvalues --- 0.02126 0.02149 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02241 0.02254 0.02258 0.02304 Eigenvalues --- 0.02356 0.02390 0.02439 0.02479 0.02540 Eigenvalues --- 0.02575 0.02660 0.03640 0.04304 0.05515 Eigenvalues --- 0.05606 0.06317 0.06401 0.07041 0.07740 Eigenvalues --- 0.08081 0.08299 0.09287 0.12814 0.13339 Eigenvalues --- 0.15476 0.15762 0.15862 0.15966 0.15981 Eigenvalues --- 0.15999 0.16005 0.16012 0.16034 0.16127 Eigenvalues --- 0.16318 0.16861 0.20703 0.21871 0.22052 Eigenvalues --- 0.22769 0.22977 0.23392 0.23628 0.23872 Eigenvalues --- 0.23940 0.24500 0.24833 0.24917 0.25023 Eigenvalues --- 0.25303 0.25390 0.25862 0.26302 0.26704 Eigenvalues --- 0.27730 0.30600 0.32906 0.34311 0.34722 Eigenvalues --- 0.34949 0.35487 0.35524 0.35799 0.35872 Eigenvalues --- 0.35919 0.35946 0.35977 0.36106 0.36267 Eigenvalues --- 0.36403 0.36537 0.37127 0.38520 0.40264 Eigenvalues --- 0.40936 0.41476 0.42158 0.42591 0.43053 Eigenvalues --- 0.43834 0.44784 0.45462 0.46163 0.46391 Eigenvalues --- 0.47227 0.47298 0.47392 0.48287 0.49289 Eigenvalues --- 0.50625 0.51751 0.52330 0.52684 0.53640 Eigenvalues --- 0.53729 0.54574 0.55374 0.56832 0.60108 Eigenvalues --- 0.61835 0.68208 1.28947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.43131246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21938 0.78062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 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0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.396448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229529 5.328495 7.763832 2 9 0 -0.197825 7.355234 1.466900 3 9 0 3.059954 10.104032 4.835244 4 8 0 2.796899 5.893055 5.092815 5 1 0 1.849054 5.717087 5.063909 6 7 0 4.816671 6.251637 1.482632 7 7 0 4.790275 8.247130 2.541871 8 7 0 4.713039 7.232801 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202914 15.904722 11 6 0 4.854873 7.605712 1.393747 12 6 0 4.716545 6.055245 2.779320 13 6 0 4.480671 7.502126 4.824286 14 6 0 2.996152 7.285831 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348528 3.271151 17 6 0 0.562167 8.047809 2.329088 18 6 0 0.533560 9.442845 2.311030 19 6 0 1.361798 10.105882 3.179706 20 6 0 2.146563 9.442787 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261036 7.093778 7.631286 23 6 0 1.761910 5.489022 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073384 6.442488 12.155693 27 6 0 0.703913 6.924036 13.397262 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714219 9.178108 12.514750 30 6 0 1.083321 8.686673 11.277186 31 6 0 0.139713 8.798050 14.864291 32 1 0 4.938615 8.132765 0.458307 33 1 0 4.646404 5.110375 3.289491 34 1 0 1.287030 6.270077 3.235116 35 1 0 -0.182613 9.943211 1.668748 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578539 4.616985 9.986527 38 1 0 1.218508 5.378689 12.031846 39 1 0 0.557738 6.246523 14.225643 40 1 0 0.572852 10.238828 12.662271 41 1 0 1.235062 9.356940 10.444264 42 1 0 4.766970 8.530568 5.010633 43 1 0 5.078317 6.830244 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134525 5.400649 4.152286 4.681670 7 N 6.507282 5.179979 3.420768 4.002815 4.627372 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615566 4.749925 4.191102 4.206300 10 N 9.329755 14.555596 11.566322 11.690025 11.565118 11 C 7.256454 5.059432 4.615977 4.566350 5.106069 12 C 5.617719 5.250091 4.833611 3.010582 3.681874 13 C 4.293395 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942182 23 C 1.691845 8.364768 6.607165 4.430582 4.324813 24 C 2.555267 8.506511 6.074564 4.887739 4.821973 25 C 3.985263 9.725379 7.072180 6.342841 6.253405 26 C 4.676120 10.802748 8.422727 7.290859 7.170862 27 C 6.050520 11.972159 9.432467 8.625969 8.497814 28 C 6.751803 12.173418 9.285628 9.112162 8.999176 29 C 6.299755 11.234308 8.082983 8.379394 8.293465 30 C 4.993477 9.982774 6.885826 6.999078 6.928896 31 C 8.174452 13.479085 10.526879 10.534770 10.414493 32 H 8.280928 5.291960 5.154886 5.575115 6.049170 33 H 5.090047 5.641612 5.462855 2.699117 3.367762 34 H 4.720609 2.551265 4.516955 2.423405 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123460 7.670593 5.202036 5.051294 38 H 4.386414 10.841163 8.804025 7.134847 7.004587 39 H 6.737409 12.829094 10.455671 9.409960 9.267426 40 H 7.130965 11.586431 8.213780 9.007152 8.933641 41 H 4.939843 9.308762 5.945543 6.563219 6.524856 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542729 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852742 17 C 4.695053 4.238148 4.371418 6.594987 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614016 19 C 5.447147 3.951740 4.421404 6.113807 12.848684 20 C 4.899710 3.279306 3.446514 5.019428 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312066 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674264 10.746385 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813846 10.113366 4.201940 3.503552 30 C 10.761068 9.499497 8.766034 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754547 13.086031 35 H 6.217331 5.326223 5.866944 7.741627 14.255214 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180104 10.537794 9.466540 4.064180 5.617171 39 H 13.435880 12.586792 11.608305 5.807404 3.477006 40 H 12.605237 11.143429 10.553882 4.837748 3.484087 41 H 10.138130 8.736077 8.110926 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998137 26 C 11.466134 10.066725 8.153647 7.278971 8.208654 27 C 12.719258 11.384054 9.385841 8.532781 9.397470 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970554 10.979503 8.725727 7.905502 8.529463 30 C 10.633694 9.609290 7.388170 6.536249 7.203786 31 C 14.321661 13.210484 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460887 9.914798 8.191436 7.325392 8.349448 39 H 13.600380 12.179926 10.264087 9.420153 10.329762 40 H 12.338907 11.504142 9.175761 8.395572 8.896442 41 H 9.903620 9.042858 6.749701 5.919389 6.462399 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404380 7.597886 8.193760 7.742207 6.632963 24 C 6.512290 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054550 8.380773 7.380131 26 C 8.933371 9.969983 10.305869 9.699071 8.690954 27 C 10.152227 11.125980 11.370047 10.721726 9.768521 28 C 10.383730 11.256236 11.329547 10.592242 9.718110 29 C 9.440806 10.249313 10.208753 9.403360 8.569495 30 C 8.119855 8.986001 9.014765 8.225624 7.324369 31 C 11.740390 12.564738 12.575979 11.820891 10.998220 32 H 4.669358 4.760288 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255204 8.452215 9.126564 8.746873 7.656165 38 H 8.979749 10.084567 10.558446 10.036298 8.987208 39 H 11.034442 12.032152 12.335927 11.728338 10.764688 40 H 9.852335 10.562923 10.381875 9.516257 8.771439 41 H 7.449219 8.247587 8.163883 7.304162 6.439723 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866892 4.577497 6.214305 6.551386 7.915670 35 H 6.000130 7.045747 9.116607 8.856419 9.879503 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198255 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454836 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922915 7.113000 43 H 2.834316 3.580117 5.324620 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498620 33 H 9.651452 10.999983 11.537586 10.821919 9.449272 34 H 8.924800 10.199848 10.571805 9.741476 8.399781 35 H 11.126931 12.143285 12.047516 10.909878 9.772592 36 H 6.239837 7.305651 7.291440 6.199180 4.905413 37 H 2.879744 4.209580 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309906 9.456475 9.568444 8.553121 7.270717 43 H 7.830574 9.082666 9.447205 8.639380 7.314573 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249062 5.565057 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824227 37 H 6.583624 10.697561 7.382785 6.956956 10.032736 38 H 4.569308 12.464788 9.394213 8.842043 11.410162 39 H 2.663251 14.570160 11.730620 11.014723 13.110654 40 H 2.666898 13.131342 11.434328 10.253404 11.023414 41 H 4.587896 10.720740 8.992294 7.842400 8.908602 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212045 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519822 6.306833 4.943204 4.287525 0.000000 41 H 4.093590 4.774377 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474866 10.385130 8.891363 43 H 3.388164 6.151138 7.777183 9.899490 9.171066 41 42 43 41 H 0.000000 42 H 6.533117 0.000000 43 H 6.798380 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144857572 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792269641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000024 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3428 1153. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3370. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000593 -0.000000053 -0.000000137 2 9 -0.000000691 0.000000965 0.000000242 3 9 0.000000470 -0.000000235 -0.000000044 4 8 -0.000000725 -0.000000130 -0.000000151 5 1 -0.000000774 0.000000192 -0.000000046 6 7 -0.000001021 -0.000000572 -0.000000348 7 7 -0.000000286 -0.000000599 -0.000000276 8 7 -0.000000499 -0.000000635 -0.000000313 9 7 0.000000245 -0.000000014 0.000000034 10 7 0.000001498 0.000000315 0.000000352 11 6 -0.000000613 -0.000000565 -0.000000292 12 6 -0.000000934 -0.000000606 -0.000000356 13 6 -0.000000247 -0.000000603 -0.000000256 14 6 -0.000000295 -0.000000211 -0.000000095 15 6 -0.000000175 0.000000232 0.000000017 16 6 -0.000000481 0.000000417 0.000000090 17 6 -0.000000381 0.000000661 0.000000194 18 6 0.000000063 0.000000742 0.000000265 19 6 0.000000405 0.000000367 0.000000267 20 6 0.000000299 0.000000193 0.000000112 21 6 0.000000021 -0.000000112 -0.000000047 22 6 -0.000000066 -0.000000067 -0.000000046 23 6 -0.000000368 0.000000024 -0.000000042 24 6 0.000000072 0.000000029 0.000000067 25 6 0.000000389 0.000000095 0.000000065 26 6 0.000000239 0.000000095 0.000000074 27 6 0.000000521 0.000000187 0.000000146 28 6 0.000000962 0.000000214 0.000000222 29 6 0.000001109 0.000000169 0.000000253 30 6 0.000000819 0.000000135 0.000000184 31 6 0.000001278 0.000000238 0.000000228 32 1 -0.000000556 -0.000000561 -0.000000286 33 1 -0.000001166 -0.000000591 -0.000000393 34 1 -0.000000818 0.000000427 0.000000038 35 1 0.000000120 0.000000965 0.000000357 36 1 0.000000367 -0.000000145 0.000000003 37 1 -0.000000569 0.000000027 -0.000000062 38 1 -0.000000097 0.000000050 0.000000005 39 1 0.000000416 0.000000157 0.000000116 40 1 0.000001453 0.000000220 0.000000290 41 1 0.000000932 0.000000124 0.000000180 42 1 0.000000073 -0.000000714 -0.000000250 43 1 -0.000000398 -0.000000829 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000014 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 59 DE= 1.32D-11 DEPred=-1.40D-11 R=-9.44D-01 Trust test=-9.44D-01 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00099 0.00370 0.00598 0.00728 0.01180 Eigenvalues --- 0.01221 0.01526 0.01607 0.01683 0.01841 Eigenvalues --- 0.01876 0.01898 0.02078 0.02103 0.02120 Eigenvalues --- 0.02123 0.02132 0.02182 0.02189 0.02224 Eigenvalues --- 0.02229 0.02240 0.02254 0.02259 0.02301 Eigenvalues --- 0.02355 0.02380 0.02433 0.02475 0.02540 Eigenvalues --- 0.02575 0.02649 0.03638 0.04271 0.05514 Eigenvalues --- 0.05601 0.06259 0.06340 0.07009 0.07719 Eigenvalues --- 0.08076 0.08296 0.09286 0.12802 0.13328 Eigenvalues --- 0.15406 0.15753 0.15857 0.15956 0.15974 Eigenvalues --- 0.15999 0.16005 0.16012 0.16028 0.16127 Eigenvalues --- 0.16238 0.16826 0.20579 0.21793 0.22048 Eigenvalues --- 0.22749 0.22975 0.23371 0.23624 0.23868 Eigenvalues --- 0.23926 0.24483 0.24830 0.24917 0.25020 Eigenvalues --- 0.25282 0.25374 0.25858 0.26271 0.26697 Eigenvalues --- 0.27729 0.30513 0.32887 0.34310 0.34688 Eigenvalues --- 0.34947 0.35488 0.35524 0.35799 0.35872 Eigenvalues --- 0.35918 0.35940 0.35977 0.36106 0.36268 Eigenvalues --- 0.36398 0.36536 0.37073 0.38479 0.40229 Eigenvalues --- 0.40903 0.41476 0.42117 0.42571 0.43035 Eigenvalues --- 0.43780 0.44778 0.45453 0.46163 0.46378 Eigenvalues --- 0.47222 0.47284 0.47392 0.48271 0.49283 Eigenvalues --- 0.50600 0.51740 0.52304 0.52671 0.53573 Eigenvalues --- 0.53718 0.54575 0.55387 0.56831 0.60114 Eigenvalues --- 0.61809 0.68095 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.74332253D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79556 0.20444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 -0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 0.00000 2.54377 R12 2.71646 0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 0.00000 2.52318 R14 2.53514 0.00000 -0.00000 0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 -0.00000 0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 -0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 -0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 -0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 -0.00000 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0.00000 0.00000 -3.11433 D41 1.94695 0.00000 -0.00000 0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 -0.00000 0.00000 0.00000 -1.09469 D43 -2.20376 -0.00000 -0.00000 0.00000 -0.00000 -2.20376 D44 1.03779 0.00000 -0.00000 0.00000 0.00000 1.03779 D45 0.08902 0.00000 0.00000 0.00000 0.00000 0.08902 D46 -3.02796 0.00000 0.00000 0.00000 0.00000 -3.02796 D47 -1.98029 0.00000 0.00000 0.00000 0.00000 -1.98029 D48 1.18592 0.00000 0.00000 -0.00000 0.00000 1.18592 D49 2.20871 0.00000 0.00000 0.00000 0.00000 2.20871 D50 -0.90826 0.00000 0.00000 0.00000 0.00000 -0.90826 D51 -3.07392 0.00000 0.00000 0.00000 0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03016 D54 3.03123 -0.00000 -0.00000 0.00000 0.00000 3.03123 D55 0.05203 -0.00000 -0.00000 -0.00000 -0.00000 0.05203 D56 3.13374 -0.00000 -0.00000 0.00000 -0.00000 3.13374 D57 -2.99061 0.00000 -0.00000 -0.00000 -0.00000 -2.99061 D58 0.09109 0.00000 -0.00000 0.00000 -0.00000 0.09109 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0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.652997D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763831 2 9 0 -0.197825 7.355237 1.466899 3 9 0 3.059955 10.104031 4.835244 4 8 0 2.796897 5.893055 5.092815 5 1 0 1.849052 5.717088 5.063909 6 7 0 4.816670 6.251636 1.482633 7 7 0 4.790276 8.247129 2.541871 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202913 15.904722 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716544 6.055244 2.779320 13 6 0 4.480671 7.502125 4.824286 14 6 0 2.996152 7.285831 5.186105 15 6 0 2.089119 8.057260 4.171783 16 6 0 1.295020 7.348529 3.271150 17 6 0 0.562168 8.047811 2.329087 18 6 0 0.533563 9.442847 2.311029 19 6 0 1.361801 10.105884 3.179705 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093778 7.631286 23 6 0 1.761909 5.489022 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073390 6.442488 12.155694 27 6 0 0.703919 6.924036 13.397263 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714213 9.178108 12.514749 30 6 0 1.083315 8.686673 11.277185 31 6 0 0.139713 8.798049 14.864291 32 1 0 4.938616 8.132763 0.458307 33 1 0 4.646402 5.110373 3.289491 34 1 0 1.287029 6.270078 3.235116 35 1 0 -0.182610 9.943214 1.668747 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578538 4.616985 9.986527 38 1 0 1.218519 5.378690 12.031848 39 1 0 0.557749 6.246523 14.225646 40 1 0 0.572842 10.238827 12.662268 41 1 0 1.235051 9.356939 10.444262 42 1 0 4.766971 8.530566 5.010633 43 1 0 5.078316 6.830243 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152286 4.681670 7 N 6.507282 5.179979 3.420768 4.002815 4.627372 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749925 4.191102 4.206300 10 N 9.329755 14.555597 11.566322 11.690025 11.565118 11 C 7.256454 5.059432 4.615977 4.566350 5.106069 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515934 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816751 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185421 2.858797 2.942182 23 C 1.691845 8.364769 6.607165 4.430582 4.324813 24 C 2.555267 8.506512 6.074564 4.887739 4.821973 25 C 3.985263 9.725380 7.072180 6.342840 6.253405 26 C 4.676120 10.802752 8.422727 7.290859 7.170863 27 C 6.050520 11.972162 9.432467 8.625969 8.497815 28 C 6.751803 12.173419 9.285629 9.112162 8.999176 29 C 6.299755 11.234307 8.082984 8.379394 8.293464 30 C 4.993477 9.982772 6.885827 6.999078 6.928895 31 C 8.174452 13.479086 10.526879 10.534770 10.414493 32 H 8.280928 5.291959 5.154886 5.575115 6.049170 33 H 5.090047 5.641612 5.462855 2.699117 3.367762 34 H 4.720609 2.551265 4.516955 2.423405 1.991520 35 H 8.016489 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123461 7.670593 5.202036 5.051294 38 H 4.386414 10.841168 8.804025 7.134847 7.004589 39 H 6.737408 12.829099 10.455671 9.409960 9.267427 40 H 7.130965 11.586428 8.213782 9.007152 8.933640 41 H 4.939843 9.308759 5.945544 6.563219 6.524854 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617140 12.003303 16 C 4.099267 3.681867 3.423735 5.548326 12.852743 17 C 4.695053 4.238148 4.371417 6.594988 13.644362 18 C 5.405098 4.427486 4.858785 6.835195 13.614017 19 C 5.447147 3.951739 4.421403 6.113808 12.848685 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750778 24 C 8.872646 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312065 10.464108 9.485945 3.709129 4.818909 27 C 12.622411 11.674263 10.746383 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822045 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646308 14.110047 34 H 3.940800 4.081918 3.564119 5.754547 13.086031 35 H 6.217330 5.326222 5.866943 7.741628 14.255216 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688573 38 H 11.180102 10.537792 9.466538 4.064179 5.617171 39 H 13.435878 12.586791 11.608303 5.807404 3.477006 40 H 12.605238 11.143431 10.553884 4.837748 3.484087 41 H 10.138131 8.736079 8.110928 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677441 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417827 22 C 6.774730 5.536212 3.601774 2.560506 3.595276 23 C 8.823616 7.255587 5.675862 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335469 9.078751 7.037483 6.144286 6.998138 26 C 11.466133 10.066723 8.153646 7.278970 8.208655 27 C 12.719257 11.384053 9.385839 8.532780 9.397471 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970555 10.979504 8.725728 7.905503 8.529463 30 C 10.633695 9.609291 7.388172 6.536249 7.203786 31 C 14.321661 13.210484 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785537 2.171339 35 H 5.560197 6.352274 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460885 9.914796 8.191432 7.325392 8.349449 39 H 13.600379 12.179924 10.264084 9.420152 10.329764 40 H 12.338909 11.504143 9.175763 8.395572 8.896441 41 H 9.903622 9.042860 6.749704 5.919390 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404381 7.597887 8.193762 7.742208 6.632963 24 C 6.512290 7.602093 7.967304 7.351426 6.275397 25 C 7.810479 8.811150 9.054551 8.380774 7.380131 26 C 8.933373 9.969986 10.305872 9.699073 8.690955 27 C 10.152229 11.125983 11.370049 10.721728 9.768523 28 C 10.383731 11.256238 11.329548 10.592244 9.718110 29 C 9.440805 10.249312 10.208752 9.403360 8.569495 30 C 8.119854 8.986000 9.014764 8.225624 7.324369 31 C 11.740390 12.564739 12.575980 11.820892 10.998221 32 H 4.669358 4.760287 4.955138 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255205 8.452216 9.126565 8.746874 7.656165 38 H 8.979752 10.084572 10.558450 10.036301 8.987209 39 H 11.034445 12.032156 12.335931 11.728341 10.764689 40 H 9.852333 10.562921 10.381873 9.516256 8.771439 41 H 7.449217 8.247585 8.163880 7.304161 6.439722 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751311 7.325950 8.775356 34 H 3.866892 4.577498 6.214306 6.551386 7.915670 35 H 6.000130 7.045748 9.116609 8.856421 9.879504 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508316 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817805 11.498621 33 H 9.651451 10.999982 11.537586 10.821920 9.449273 34 H 8.924802 10.199849 10.571806 9.741476 8.399780 35 H 11.126935 12.143289 12.047517 10.909878 9.772591 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252776 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309904 9.456473 9.568444 8.553123 7.270719 43 H 7.830571 9.082663 9.447204 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249063 5.565056 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824227 37 H 6.583624 10.697560 7.382785 6.956957 10.032737 38 H 4.569308 12.464787 9.394210 8.842046 11.410167 39 H 2.663251 14.570159 11.730618 11.014725 13.110659 40 H 2.666898 13.131343 11.434329 10.253402 11.023412 41 H 4.587896 10.720741 8.992295 7.842398 8.908599 42 H 10.889336 4.572897 3.830742 4.513565 6.136947 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304559 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942903 2.477055 42 H 2.681770 7.088141 8.474863 10.385127 8.891366 43 H 3.388164 6.151137 7.777178 9.899486 9.171068 41 42 43 41 H 0.000000 42 H 6.533120 0.000000 43 H 6.798383 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144934650 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792346712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3374. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3305 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3374. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2864 2670. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.83D-09 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000598 -0.000000071 -0.000000108 2 9 -0.000000672 0.000000981 0.000000267 3 9 0.000000558 -0.000000165 0.000000024 4 8 -0.000000694 -0.000000100 -0.000000150 5 1 -0.000000812 0.000000171 -0.000000048 6 7 -0.000001017 -0.000000560 -0.000000369 7 7 -0.000000291 -0.000000617 -0.000000266 8 7 -0.000000499 -0.000000622 -0.000000300 9 7 0.000000240 0.000000017 0.000000028 10 7 0.000001505 0.000000307 0.000000330 11 6 -0.000000611 -0.000000577 -0.000000302 12 6 -0.000000932 -0.000000586 -0.000000354 13 6 -0.000000272 -0.000000625 -0.000000266 14 6 -0.000000256 -0.000000157 -0.000000140 15 6 -0.000000174 0.000000111 0.000000034 16 6 -0.000000490 0.000000438 0.000000075 17 6 -0.000000355 0.000000737 0.000000206 18 6 0.000000082 0.000000740 0.000000305 19 6 0.000000311 0.000000317 0.000000157 20 6 0.000000215 0.000000171 0.000000060 21 6 0.000000031 -0.000000128 -0.000000088 22 6 -0.000000084 -0.000000080 0.000000008 23 6 -0.000000368 0.000000005 -0.000000047 24 6 0.000000083 0.000000001 0.000000035 25 6 0.000000382 0.000000086 0.000000090 26 6 0.000000236 0.000000089 0.000000063 27 6 0.000000526 0.000000118 0.000000120 28 6 0.000000967 0.000000193 0.000000210 29 6 0.000001124 0.000000214 0.000000211 30 6 0.000000833 0.000000131 0.000000155 31 6 0.000001243 0.000000285 0.000000344 32 1 -0.000000556 -0.000000562 -0.000000285 33 1 -0.000001166 -0.000000604 -0.000000387 34 1 -0.000000817 0.000000436 0.000000041 35 1 0.000000149 0.000000943 0.000000388 36 1 0.000000364 -0.000000121 0.000000009 37 1 -0.000000566 0.000000039 -0.000000070 38 1 -0.000000109 0.000000059 0.000000006 39 1 0.000000402 0.000000155 0.000000129 40 1 0.000001459 0.000000243 0.000000303 41 1 0.000000943 0.000000129 0.000000182 42 1 0.000000078 -0.000000708 -0.000000246 43 1 -0.000000392 -0.000000833 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000475 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 0.000000014 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 60 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00085 0.00400 0.00598 0.00733 0.01182 Eigenvalues --- 0.01220 0.01525 0.01609 0.01682 0.01841 Eigenvalues --- 0.01877 0.01899 0.02078 0.02114 0.02120 Eigenvalues --- 0.02125 0.02135 0.02182 0.02188 0.02224 Eigenvalues --- 0.02229 0.02239 0.02254 0.02259 0.02301 Eigenvalues --- 0.02353 0.02377 0.02433 0.02477 0.02540 Eigenvalues --- 0.02576 0.02654 0.03641 0.04281 0.05513 Eigenvalues --- 0.05604 0.06296 0.06358 0.07014 0.07721 Eigenvalues --- 0.08079 0.08298 0.09282 0.12803 0.13328 Eigenvalues --- 0.15409 0.15752 0.15861 0.15963 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16032 0.16127 Eigenvalues --- 0.16281 0.16831 0.20655 0.21808 0.22050 Eigenvalues --- 0.22758 0.22975 0.23380 0.23623 0.23869 Eigenvalues --- 0.23939 0.24483 0.24829 0.24917 0.25020 Eigenvalues --- 0.25290 0.25376 0.25860 0.26272 0.26720 Eigenvalues --- 0.27729 0.30530 0.32885 0.34296 0.34713 Eigenvalues --- 0.34948 0.35489 0.35525 0.35798 0.35872 Eigenvalues --- 0.35920 0.35941 0.35977 0.36106 0.36272 Eigenvalues --- 0.36398 0.36531 0.37091 0.38484 0.40213 Eigenvalues --- 0.40916 0.41478 0.42115 0.42591 0.43044 Eigenvalues --- 0.43824 0.44786 0.45447 0.46164 0.46368 Eigenvalues --- 0.47227 0.47299 0.47389 0.48294 0.49299 Eigenvalues --- 0.50582 0.51735 0.52296 0.52672 0.53593 Eigenvalues --- 0.53725 0.54573 0.55403 0.56830 0.60084 Eigenvalues --- 0.61819 0.68176 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.88017623D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.54863397D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12900 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11110 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05519 -0.00000 0.00000 -0.00003 -0.00003 -3.05522 D80 0.08597 -0.00000 0.00000 -0.00003 -0.00003 0.08594 D81 0.09919 -0.00000 0.00000 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0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.453168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229537 5.328495 7.763833 2 9 0 -0.197828 7.355224 1.466905 3 9 0 3.059948 10.104032 4.835242 4 8 0 2.796906 5.893055 5.092816 5 1 0 1.849061 5.717084 5.063911 6 7 0 4.816673 6.251642 1.482631 7 7 0 4.790272 8.247135 2.541869 8 7 0 4.713040 7.232806 3.431501 9 7 0 1.925696 7.700852 8.772245 10 7 0 -0.170289 9.202916 15.904720 11 6 0 4.854872 7.605717 1.393745 12 6 0 4.716549 6.055250 2.779318 13 6 0 4.480673 7.502131 4.824285 14 6 0 2.996155 7.285831 5.186105 15 6 0 2.089118 8.057257 4.171785 16 6 0 1.295020 7.348523 3.271153 17 6 0 0.562163 8.047801 2.329091 18 6 0 0.533552 9.442837 2.311033 19 6 0 1.361789 10.105877 3.179707 20 6 0 2.146558 9.442785 4.069954 21 6 0 2.645194 7.810113 6.511781 22 6 0 2.261039 7.093777 7.631287 23 6 0 1.761915 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073361 6.442486 12.155687 27 6 0 0.703889 6.924035 13.397255 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714240 9.178111 12.514754 30 6 0 1.083343 8.686675 11.277191 31 6 0 0.139711 8.798052 14.864289 32 1 0 4.938611 8.132770 0.458305 33 1 0 4.646410 5.110380 3.289490 34 1 0 1.287033 6.270071 3.235119 35 1 0 -0.182624 9.943201 1.668753 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578549 4.616984 9.986528 38 1 0 1.218465 5.378685 12.031836 39 1 0 0.557696 6.246520 14.225633 40 1 0 0.572892 10.238833 12.662279 41 1 0 1.235102 9.356943 10.444273 42 1 0 4.766970 8.530573 5.010631 43 1 0 5.078321 6.830251 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046349 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134527 5.400648 4.152286 4.681671 7 N 6.507283 5.179981 3.420767 4.002815 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628299 9 N 2.595630 7.615563 4.749925 4.191102 4.206299 10 N 9.329756 14.555590 11.566321 11.690025 11.565117 11 C 7.256455 5.059435 4.615976 4.566351 5.106070 12 C 5.617721 5.250092 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486471 17 C 6.301681 1.341870 4.092409 4.156342 3.816751 18 C 7.038267 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641836 4.185422 2.858797 2.942181 23 C 1.691845 8.364764 6.607166 4.430582 4.324812 24 C 2.555267 8.506507 6.074565 4.887739 4.821972 25 C 3.985263 9.725374 7.072180 6.342841 6.253404 26 C 4.676120 10.802734 8.422729 7.290859 7.170858 27 C 6.050520 11.972146 9.432469 8.625970 8.497810 28 C 6.751804 12.173413 9.285628 9.112162 8.999175 29 C 6.299755 11.234312 8.082981 8.379395 8.293467 30 C 4.993478 9.982778 6.885824 6.999079 6.928899 31 C 8.174453 13.479080 10.526878 10.534771 10.414493 32 H 8.280929 5.291962 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720607 2.551265 4.516955 2.423406 1.991520 35 H 8.016485 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123456 7.670593 5.202036 5.051293 38 H 4.386415 10.841142 8.804029 7.134848 7.004580 39 H 6.737409 12.829075 10.455673 9.409960 9.267420 40 H 7.130965 11.586440 8.213776 9.007153 8.933645 41 H 4.939844 9.308776 5.945539 6.563219 6.524862 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972477 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042508 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617138 12.003300 16 C 4.099269 3.681868 3.423736 5.548324 12.852739 17 C 4.695054 4.238150 4.371418 6.594984 13.644356 18 C 5.405100 4.427489 4.858786 6.835191 13.614010 19 C 5.447148 3.951741 4.421404 6.113805 12.848679 20 C 4.899710 3.279306 3.446514 5.019426 12.061799 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289838 9.285450 8.391417 2.432634 5.374863 26 C 11.312070 10.464114 9.485952 3.709130 4.818909 27 C 12.622416 11.674268 10.746390 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128558 10.813843 10.113362 4.201940 3.503552 30 C 10.761066 9.499493 8.766030 2.820667 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081919 3.564120 5.754544 13.086028 35 H 6.217333 5.326225 5.866945 7.741623 14.255206 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180111 10.537803 9.466551 4.064182 5.617171 39 H 13.435885 12.586799 11.608313 5.807405 3.477006 40 H 12.605233 11.143422 10.553875 4.837747 3.484087 41 H 10.138125 8.736069 8.110918 2.452598 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670601 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415615 4.629458 4.677442 3.829810 2.393157 18 C 4.784373 5.403008 5.065821 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255589 5.675864 4.728207 5.817854 24 C 8.984567 7.655018 5.721408 4.781719 5.731443 25 C 10.335470 9.078753 7.037485 6.144286 6.998136 26 C 11.466138 10.066730 8.153655 7.278972 8.208650 27 C 12.719261 11.384059 9.385847 8.532782 9.397465 28 C 12.954594 11.803931 9.644330 8.811686 9.543388 29 C 11.970551 10.979501 8.725723 7.905501 8.529463 30 C 10.633692 9.609288 7.388166 6.536248 7.203787 31 C 14.321661 13.210485 11.014766 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466335 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587500 5.672426 6.775500 38 H 11.460895 9.914807 8.191448 7.325395 8.349442 39 H 13.600385 12.179932 10.264096 9.420154 10.329757 40 H 12.338902 11.504137 9.175753 8.395570 8.896444 41 H 9.903615 9.042852 6.749691 5.919387 6.462402 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473126 5.648860 6.066910 5.449583 4.267790 23 C 6.404378 7.597883 8.193757 7.742205 6.632961 24 C 6.512287 7.602089 7.967299 7.351422 6.275395 25 C 7.810475 8.811145 9.054546 8.380769 7.380129 26 C 8.933363 9.969972 10.305858 9.699064 8.690950 27 C 10.152220 11.125969 11.370035 10.721718 9.768518 28 C 10.383727 11.256232 11.329541 10.592238 9.718107 29 C 9.440808 10.249315 10.208754 9.403360 8.569494 30 C 8.119858 8.986004 9.014767 8.225625 7.324369 31 C 11.740387 12.564734 12.575973 11.820886 10.998217 32 H 4.669360 4.760290 4.955141 4.908446 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892402 2.678683 37 H 7.255202 8.452212 9.126561 8.746871 7.656163 38 H 8.979737 10.084551 10.558430 10.036288 8.987203 39 H 11.034431 12.032137 12.335912 11.728328 10.764683 40 H 9.852340 10.562930 10.381881 9.516260 8.771440 41 H 7.449227 8.247598 8.163893 7.304168 6.439725 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530397 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751314 7.325952 8.775358 34 H 3.866891 4.577496 6.214302 6.551383 7.915667 35 H 6.000129 7.045744 9.116603 8.856414 9.879497 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198258 4.836666 2.707409 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454833 3.753313 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922916 7.113002 43 H 2.834316 3.580119 5.324622 5.508320 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434869 13.667858 13.848537 12.817801 11.498617 33 H 9.651458 10.999988 11.537588 10.821918 9.449270 34 H 8.924792 10.199840 10.571803 9.741479 8.399784 35 H 11.126917 12.143271 12.047509 10.909879 9.772594 36 H 6.239839 7.305653 7.291439 6.199177 4.905411 37 H 2.879743 4.209581 5.252779 5.286098 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309914 9.456482 9.568445 8.553115 7.270711 43 H 7.830585 9.082676 9.447207 8.639376 7.314568 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951199 3.554330 0.000000 35 H 13.249054 5.565061 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824226 37 H 6.583626 10.697561 7.382787 6.956954 10.032732 38 H 4.569308 12.464794 9.394222 8.842030 11.410142 39 H 2.663251 14.570164 11.730628 11.014712 13.110635 40 H 2.666899 13.131336 11.434324 10.253409 11.023421 41 H 4.587896 10.720734 8.992288 7.842409 8.908613 42 H 10.889337 4.572897 3.830742 4.513565 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592995 2.212042 0.000000 39 H 8.304562 4.654840 2.450000 0.000000 40 H 6.519818 6.306836 4.943204 4.287525 0.000000 41 H 4.093585 4.774380 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474881 10.385141 8.891353 43 H 3.388165 6.151140 7.777202 9.899504 9.171056 41 42 43 41 H 0.000000 42 H 6.533104 0.000000 43 H 6.798366 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145026591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792438674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000024 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2239 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2568 1759. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000594 -0.000000055 -0.000000119 2 9 -0.000000715 0.000000950 0.000000219 3 9 0.000000456 -0.000000246 -0.000000049 4 8 -0.000000787 -0.000000145 -0.000000144 5 1 -0.000000707 0.000000207 -0.000000046 6 7 -0.000001024 -0.000000569 -0.000000313 7 7 -0.000000280 -0.000000562 -0.000000268 8 7 -0.000000496 -0.000000628 -0.000000276 9 7 0.000000223 -0.000000052 0.000000140 10 7 0.000001495 0.000000316 0.000000355 11 6 -0.000000616 -0.000000606 -0.000000308 12 6 -0.000000933 -0.000000630 -0.000000402 13 6 -0.000000236 -0.000000589 -0.000000258 14 6 -0.000000352 -0.000000270 -0.000000099 15 6 -0.000000149 0.000000328 -0.000000001 16 6 -0.000000456 0.000000390 0.000000141 17 6 -0.000000419 0.000000593 0.000000174 18 6 0.000000010 0.000000722 0.000000202 19 6 0.000000490 0.000000495 0.000000353 20 6 0.000000334 0.000000117 0.000000139 21 6 0.000000030 -0.000000109 0.000000039 22 6 -0.000000046 -0.000000079 -0.000000135 23 6 -0.000000384 0.000000074 -0.000000015 24 6 0.000000078 0.000000042 0.000000002 25 6 0.000000398 0.000000076 0.000000068 26 6 0.000000255 0.000000130 0.000000008 27 6 0.000000546 0.000000099 0.000000126 28 6 0.000000965 0.000000218 0.000000200 29 6 0.000001112 0.000000202 0.000000176 30 6 0.000000824 0.000000076 0.000000172 31 6 0.000001256 0.000000272 0.000000315 32 1 -0.000000555 -0.000000550 -0.000000283 33 1 -0.000001165 -0.000000584 -0.000000396 34 1 -0.000000813 0.000000433 0.000000024 35 1 0.000000100 0.000000982 0.000000320 36 1 0.000000371 -0.000000153 -0.000000006 37 1 -0.000000565 0.000000064 -0.000000085 38 1 -0.000000089 0.000000073 0.000000017 39 1 0.000000417 0.000000166 0.000000136 40 1 0.000001441 0.000000225 0.000000306 41 1 0.000000920 0.000000118 0.000000194 42 1 0.000000072 -0.000000713 -0.000000255 43 1 -0.000000410 -0.000000823 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000033 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 61 DE= 6.82D-12 DEPred=-1.45D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00110 0.00382 0.00597 0.00726 0.01179 Eigenvalues --- 0.01219 0.01524 0.01608 0.01681 0.01841 Eigenvalues --- 0.01876 0.01899 0.02078 0.02111 0.02120 Eigenvalues --- 0.02124 0.02133 0.02182 0.02189 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02259 0.02301 Eigenvalues --- 0.02351 0.02372 0.02432 0.02475 0.02540 Eigenvalues --- 0.02576 0.02653 0.03641 0.04268 0.05511 Eigenvalues --- 0.05599 0.06270 0.06325 0.06998 0.07714 Eigenvalues --- 0.08076 0.08299 0.09279 0.12802 0.13327 Eigenvalues --- 0.15388 0.15748 0.15854 0.15959 0.15975 Eigenvalues --- 0.15998 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16264 0.16817 0.20628 0.21753 0.22047 Eigenvalues --- 0.22753 0.22974 0.23370 0.23622 0.23861 Eigenvalues --- 0.23930 0.24475 0.24827 0.24917 0.25020 Eigenvalues --- 0.25283 0.25369 0.25858 0.26262 0.26695 Eigenvalues --- 0.27729 0.30472 0.32887 0.34284 0.34694 Eigenvalues --- 0.34947 0.35490 0.35523 0.35798 0.35872 Eigenvalues --- 0.35920 0.35938 0.35977 0.36106 0.36276 Eigenvalues --- 0.36395 0.36524 0.37054 0.38461 0.40175 Eigenvalues --- 0.40901 0.41463 0.42088 0.42583 0.43035 Eigenvalues --- 0.43815 0.44777 0.45433 0.46163 0.46368 Eigenvalues --- 0.47225 0.47282 0.47376 0.48274 0.49287 Eigenvalues --- 0.50573 0.51734 0.52296 0.52672 0.53581 Eigenvalues --- 0.53715 0.54574 0.55398 0.56828 0.60108 Eigenvalues --- 0.61824 0.68125 1.28943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.59005267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09605692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 -0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12289 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00001 -0.00001 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 -0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89460 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24681 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 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0.00008 0.09924 D82 -3.04286 0.00000 0.00000 0.00007 0.00007 -3.04278 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.404717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229512 5.328495 7.763829 2 9 0 -0.197817 7.355260 1.466886 3 9 0 3.059967 10.104030 4.835248 4 8 0 2.796881 5.893056 5.092812 5 1 0 1.849035 5.717094 5.063905 6 7 0 4.816666 6.251624 1.482637 7 7 0 4.790282 8.247117 2.541876 8 7 0 4.713036 7.232789 3.431507 9 7 0 1.925691 7.700854 8.772245 10 7 0 -0.170281 9.202908 15.904727 11 6 0 4.854879 7.605699 1.393752 12 6 0 4.716535 6.055233 2.779324 13 6 0 4.480666 7.502115 4.824290 14 6 0 2.996144 7.285830 5.186105 15 6 0 2.089120 8.057266 4.171780 16 6 0 1.295020 7.348541 3.271144 17 6 0 0.562177 8.047828 2.329078 18 6 0 0.533582 9.442865 2.311020 19 6 0 1.361820 10.105895 3.179700 20 6 0 2.146575 9.442794 4.069953 21 6 0 2.645186 7.810112 6.511781 22 6 0 2.261027 7.093778 7.631285 23 6 0 1.761897 5.489022 9.381824 24 6 0 1.653993 6.826240 9.752529 25 6 0 1.265335 7.314881 11.081502 26 6 0 1.073441 6.442492 12.155708 27 6 0 0.703973 6.924039 13.397278 28 6 0 0.521518 8.297120 13.582493 29 6 0 0.714164 9.178101 12.514740 30 6 0 1.083265 8.686668 11.277175 31 6 0 0.139718 8.798045 14.864296 32 1 0 4.938627 8.132752 0.458312 33 1 0 4.646386 5.110363 3.289494 34 1 0 1.287023 6.270090 3.235108 35 1 0 -0.182583 9.943237 1.668734 36 1 0 2.664569 8.883027 6.637771 37 1 0 1.578519 4.616986 9.986525 38 1 0 1.218614 5.378698 12.031871 39 1 0 0.557844 6.246529 14.225671 40 1 0 0.572755 10.238817 12.662251 41 1 0 1.234963 9.356932 10.444242 42 1 0 4.766972 8.530555 5.010638 43 1 0 5.078305 6.830229 5.437957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046360 0.000000 3 F 5.663213 5.432749 0.000000 4 O 2.788362 4.924795 4.227039 0.000000 5 H 2.754153 4.451038 4.556737 0.964474 0.000000 6 N 6.855575 5.134521 5.400651 4.152285 4.681670 7 N 6.507280 5.179976 3.420771 4.002815 4.627373 8 N 5.344459 5.290673 3.598216 2.868182 3.628299 9 N 2.595630 7.615576 4.749925 4.191101 4.206301 10 N 9.329754 14.555611 11.566326 11.690024 11.565118 11 C 7.256452 5.059428 4.615979 4.566350 5.106070 12 C 5.617715 5.250088 4.833612 3.010582 3.681875 13 C 4.293391 5.760376 2.964536 2.344421 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513171 3.611004 2.360504 2.456223 2.515935 16 C 5.013789 2.341784 3.626869 2.773536 2.486472 17 C 6.301690 1.341870 4.092409 4.156342 3.816753 18 C 7.038277 2.367615 3.632009 5.045993 4.815616 19 C 6.677625 3.596136 2.371612 4.844317 4.800956 20 C 5.529833 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808659 2.871388 2.389893 2.666632 22 C 1.770532 6.641845 4.185421 2.858797 2.942182 23 C 1.691845 8.364781 6.607165 4.430581 4.324816 24 C 2.555267 8.506524 6.074564 4.887738 4.821975 25 C 3.985262 9.725393 7.072181 6.342840 6.253407 26 C 4.676119 10.802784 8.422724 7.290858 7.170873 27 C 6.050519 11.972194 9.432466 8.625969 8.497823 28 C 6.751802 12.173433 9.285631 9.112161 8.999177 29 C 6.299754 11.234301 8.082990 8.379393 8.293458 30 C 4.993476 9.982764 6.885832 6.999077 6.928888 31 C 8.174451 13.479100 10.526882 10.534769 10.414494 32 H 8.280926 5.291954 5.154888 5.575115 6.049170 33 H 5.090042 5.641611 5.462856 2.699117 3.367763 34 H 4.720614 2.551265 4.516955 2.423405 1.991522 35 H 8.016497 2.595881 4.535063 6.083214 5.789209 36 H 3.753928 6.104538 2.212754 3.368135 3.628399 37 H 2.422894 9.123473 7.670593 5.202036 5.051297 38 H 4.386413 10.841217 8.804017 7.134846 7.004605 39 H 6.737408 12.829142 10.455667 9.409959 9.267439 40 H 7.130964 11.586409 8.213791 9.007151 8.933629 41 H 4.939842 9.308731 5.945554 6.563218 6.524840 42 H 4.926657 6.211974 2.328187 3.293085 4.053733 43 H 3.972468 6.624389 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879083 6.042505 0.000000 10 N 15.542728 14.285885 13.539179 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439291 12 C 1.315292 2.205942 1.346103 6.812634 14.354966 13 C 3.583750 2.420806 1.437490 4.706777 12.136725 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234541 3.160523 2.848280 4.617144 12.003309 16 C 4.099265 3.681864 3.423733 5.548332 12.852751 17 C 4.695050 4.238145 4.371416 6.594996 13.644375 18 C 5.405095 4.427483 4.858783 6.835204 13.614033 19 C 5.447145 3.951737 4.421402 6.113815 12.848697 20 C 4.899709 3.279306 3.446514 5.019432 12.061810 21 C 5.695305 4.533492 3.754649 2.374723 9.904250 22 C 6.711661 5.799087 4.865163 1.335208 8.877473 23 C 8.503548 7.972646 6.867038 2.300133 7.750776 24 C 8.872644 7.990539 7.034085 1.341538 6.842957 25 C 10.289833 9.285447 8.391412 2.432634 5.374862 26 C 11.312056 10.464097 9.485931 3.709127 4.818909 27 C 12.622403 11.674254 10.746372 4.846335 3.499266 28 C 13.001495 11.837232 11.033773 5.046357 2.586853 29 C 12.128565 10.813856 10.113374 4.201943 3.503552 30 C 10.761073 9.499506 8.766042 2.820671 4.822046 31 C 14.402323 13.182310 12.412652 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304536 33 H 2.143877 3.227827 2.128216 6.646306 14.110043 34 H 3.940797 4.081915 3.564117 5.754552 13.086038 35 H 6.217325 5.326217 5.866941 7.741639 14.255236 36 H 6.175047 4.658261 4.147244 2.549402 9.696142 37 H 9.245201 8.883471 7.722427 3.332452 7.688569 38 H 11.180086 10.537772 9.466514 4.064175 5.617172 39 H 13.435867 12.586777 11.608286 5.807402 3.477006 40 H 12.605247 11.143446 10.553898 4.837751 3.484087 41 H 10.138141 8.736096 8.110945 2.452605 5.640508 42 H 4.200331 2.485089 2.044691 4.786540 11.979553 43 H 4.005970 3.236946 2.078778 4.670593 11.946988 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032781 3.690704 3.547420 2.562193 1.394286 17 C 4.415609 4.629455 4.677440 3.829810 2.393157 18 C 4.784367 5.403005 5.065818 4.356963 2.793209 19 C 4.652102 5.274683 4.383098 3.827459 2.389575 20 C 4.227514 4.443646 3.127817 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417829 22 C 6.774729 5.536210 3.601772 2.560506 3.595280 23 C 8.823613 7.255583 5.675858 4.728207 5.817860 24 C 8.984564 7.655012 5.721401 4.781718 5.731450 25 C 10.335468 9.078747 7.037479 6.144286 6.998143 26 C 11.466125 10.066711 8.153629 7.278968 8.208666 27 C 12.719250 11.384043 9.385825 8.532778 9.397481 28 C 12.954593 11.803927 9.644325 8.811686 9.543397 29 C 11.970561 10.979508 8.725737 7.905505 8.529463 30 C 10.633701 9.609296 7.388181 6.536252 7.203785 31 C 14.321661 13.210482 11.014762 10.203595 10.893980 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231317 3.466332 3.773956 2.785536 2.171339 35 H 5.560191 6.352271 6.136979 5.434889 3.870758 36 H 5.824840 5.205247 2.914419 2.183647 2.663482 37 H 9.669679 7.991210 6.587495 5.672426 6.775506 38 H 11.460870 9.914776 8.191404 7.325386 8.349463 39 H 13.600368 12.179908 10.264063 9.420149 10.329777 40 H 12.338920 11.504153 9.175780 8.395577 8.896438 41 H 9.903635 9.042872 6.749726 5.919395 6.462391 42 H 3.734294 3.332945 1.083690 2.171626 2.845799 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540865 4.678722 4.977062 4.245045 2.979394 22 C 4.473132 5.648868 6.066919 5.449590 4.267794 23 C 6.404389 7.597897 8.193772 7.742216 6.632967 24 C 6.512298 7.602103 7.967315 7.351434 6.275402 25 C 7.810487 8.811161 9.054564 8.380783 7.380137 26 C 8.933393 9.970013 10.305900 9.699092 8.690964 27 C 10.152248 11.126008 11.370076 10.721747 9.768532 28 C 10.383739 11.256250 11.329563 10.592255 9.718117 29 C 9.440802 10.249308 10.208752 9.403362 8.569498 30 C 8.119850 8.985994 9.014761 8.225624 7.324370 31 C 11.740399 12.564752 12.575995 11.820904 10.998228 32 H 4.669355 4.760283 4.955133 4.908441 4.749285 33 H 4.030066 5.121706 6.053358 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866462 4.855441 3.892405 2.678684 37 H 7.255212 8.452226 9.126575 8.746881 7.656169 38 H 8.979781 10.084610 10.558488 10.036325 8.987220 39 H 11.034470 12.032191 12.335966 11.728365 10.764701 40 H 9.852322 10.562907 10.381862 9.516252 8.771439 41 H 7.449200 8.247563 8.163861 7.304150 6.439719 42 H 4.059242 5.010398 5.103120 4.174816 2.929769 43 H 4.390555 5.616324 6.103943 5.444444 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016201 4.722810 3.012890 2.501913 1.397070 27 C 7.208572 5.974939 4.393444 3.767797 2.414685 28 C 7.398791 6.315916 5.202843 4.256126 2.788013 29 C 6.452577 5.530399 4.951990 3.747577 2.414446 30 C 5.090867 4.149329 3.778602 2.472138 1.397583 31 C 8.775984 7.727931 6.605952 5.684294 4.216198 32 H 6.481393 7.726613 9.834123 9.943755 11.270055 33 H 4.655811 5.336199 6.751306 7.325945 8.775351 34 H 3.866893 4.577501 6.214313 6.551393 7.915677 35 H 6.000134 7.045755 9.116621 8.856434 9.879520 36 H 1.080461 2.085984 4.456894 3.866956 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928428 38 H 6.198248 4.836660 2.707412 2.735019 2.157356 39 H 8.142843 6.863278 5.048407 4.641832 3.395250 40 H 6.929780 6.168642 5.893709 4.613159 3.395267 41 H 4.454844 3.753318 4.045629 2.656775 2.139391 42 H 2.697117 3.900241 6.114626 5.922910 7.112996 43 H 2.834314 3.580112 5.324611 5.508308 6.828120 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434858 13.667850 13.848538 12.817811 11.498627 33 H 9.651437 10.999970 11.537581 10.821923 9.449276 34 H 8.924821 10.199867 10.571813 9.741471 8.399774 35 H 11.126969 12.143323 12.047536 10.909878 9.772588 36 H 6.239833 7.305649 7.291441 6.199186 4.905420 37 H 2.879745 4.209579 5.252773 5.286090 4.298065 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309885 9.456457 9.568441 8.553134 7.270732 43 H 7.830546 9.082641 9.447198 8.639391 7.314586 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957048 4.151606 0.000000 34 H 11.955956 4.951193 3.554328 0.000000 35 H 13.249083 5.565049 7.021573 4.255030 0.000000 36 H 8.605684 6.627214 5.419553 4.505906 5.824230 37 H 6.583620 10.697559 7.382780 6.956964 10.032750 38 H 4.569309 12.464773 9.394188 8.842075 11.410214 39 H 2.663251 14.570150 11.730601 11.014750 13.110704 40 H 2.666898 13.131354 11.434338 10.253389 11.023398 41 H 4.587896 10.720753 8.992306 7.842380 8.908577 42 H 10.889334 4.572896 3.830743 4.513563 6.136944 43 H 10.822098 5.149072 2.785747 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592982 2.212053 0.000000 39 H 8.304555 4.654841 2.450001 0.000000 40 H 6.519832 6.306826 4.943204 4.287525 0.000000 41 H 4.093602 4.774371 4.283360 4.942904 2.477055 42 H 2.681771 7.088138 8.474831 10.385103 8.891389 43 H 3.388164 6.151131 7.777137 9.899454 9.171089 41 42 43 41 H 0.000000 42 H 6.533149 0.000000 43 H 6.798411 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371202 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143676446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791088487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000066 0.000038 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 1079. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000607 -0.000000047 -0.000000056 2 9 -0.000000666 0.000000972 0.000000265 3 9 0.000000602 -0.000000131 0.000000057 4 8 -0.000000592 -0.000000026 -0.000000154 5 1 -0.000000920 0.000000141 -0.000000056 6 7 -0.000001001 -0.000000546 -0.000000416 7 7 -0.000000291 -0.000000650 -0.000000266 8 7 -0.000000513 -0.000000626 -0.000000362 9 7 0.000000255 0.000000036 -0.000000081 10 7 0.000001515 0.000000294 0.000000291 11 6 -0.000000620 -0.000000560 -0.000000282 12 6 -0.000000931 -0.000000555 -0.000000298 13 6 -0.000000307 -0.000000640 -0.000000242 14 6 -0.000000148 -0.000000117 -0.000000173 15 6 -0.000000202 -0.000000069 0.000000106 16 6 -0.000000497 0.000000468 0.000000042 17 6 -0.000000292 0.000000790 0.000000244 18 6 0.000000133 0.000000748 0.000000353 19 6 0.000000195 0.000000329 0.000000035 20 6 0.000000175 0.000000187 0.000000041 21 6 0.000000004 -0.000000110 -0.000000206 22 6 -0.000000127 -0.000000088 0.000000126 23 6 -0.000000343 -0.000000017 -0.000000105 24 6 0.000000092 -0.000000057 0.000000100 25 6 0.000000362 0.000000103 0.000000099 26 6 0.000000233 0.000000081 0.000000074 27 6 0.000000510 0.000000111 0.000000110 28 6 0.000000984 0.000000149 0.000000163 29 6 0.000001143 0.000000244 0.000000218 30 6 0.000000843 0.000000135 0.000000147 31 6 0.000001221 0.000000312 0.000000423 32 1 -0.000000557 -0.000000571 -0.000000291 33 1 -0.000001170 -0.000000614 -0.000000382 34 1 -0.000000831 0.000000427 0.000000055 35 1 0.000000151 0.000000932 0.000000427 36 1 0.000000366 -0.000000116 0.000000022 37 1 -0.000000558 0.000000036 -0.000000079 38 1 -0.000000133 0.000000057 0.000000011 39 1 0.000000391 0.000000148 0.000000133 40 1 0.000001466 0.000000258 0.000000308 41 1 0.000000955 0.000000142 0.000000189 42 1 0.000000083 -0.000000720 -0.000000242 43 1 -0.000000375 -0.000000844 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001515 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000041 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 62 DE= 3.32D-11 DEPred=-1.40D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00071 0.00412 0.00598 0.00738 0.01184 Eigenvalues --- 0.01221 0.01530 0.01610 0.01682 0.01841 Eigenvalues --- 0.01877 0.01919 0.02078 0.02117 0.02120 Eigenvalues --- 0.02126 0.02146 0.02182 0.02188 0.02223 Eigenvalues --- 0.02229 0.02238 0.02254 0.02258 0.02304 Eigenvalues --- 0.02356 0.02384 0.02434 0.02480 0.02540 Eigenvalues --- 0.02576 0.02666 0.03651 0.04303 0.05513 Eigenvalues --- 0.05603 0.06311 0.06380 0.07032 0.07722 Eigenvalues --- 0.08081 0.08300 0.09277 0.12804 0.13328 Eigenvalues --- 0.15438 0.15757 0.15858 0.15964 0.15979 Eigenvalues --- 0.15998 0.16005 0.16013 0.16033 0.16127 Eigenvalues --- 0.16305 0.16849 0.20706 0.21815 0.22051 Eigenvalues --- 0.22758 0.22974 0.23394 0.23623 0.23869 Eigenvalues --- 0.23941 0.24481 0.24827 0.24916 0.25017 Eigenvalues --- 0.25287 0.25386 0.25861 0.26286 0.26716 Eigenvalues --- 0.27733 0.30550 0.32894 0.34287 0.34715 Eigenvalues --- 0.34947 0.35489 0.35526 0.35797 0.35873 Eigenvalues --- 0.35921 0.35942 0.35978 0.36106 0.36278 Eigenvalues --- 0.36393 0.36520 0.37069 0.38479 0.40209 Eigenvalues --- 0.40971 0.41462 0.42090 0.42599 0.43040 Eigenvalues --- 0.43843 0.44811 0.45445 0.46164 0.46362 Eigenvalues --- 0.47229 0.47298 0.47385 0.48278 0.49292 Eigenvalues --- 0.50583 0.51754 0.52313 0.52679 0.53635 Eigenvalues --- 0.53761 0.54573 0.55447 0.56831 0.60153 Eigenvalues --- 0.61840 0.68201 1.28955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.59422401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43237 0.56763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R4 2.57530 0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 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-0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.798209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.328495 7.763831 2 9 0 -0.197825 7.355240 1.466898 3 9 0 3.059957 10.104031 4.835245 4 8 0 2.796896 5.893055 5.092814 5 1 0 1.849051 5.717088 5.063908 6 7 0 4.816670 6.251634 1.482633 7 7 0 4.790276 8.247127 2.541872 8 7 0 4.713038 7.232799 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170286 9.202913 15.904723 11 6 0 4.854874 7.605709 1.393748 12 6 0 4.716543 6.055242 2.779320 13 6 0 4.480671 7.502124 4.824287 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089119 8.057261 4.171783 16 6 0 1.295020 7.348531 3.271150 17 6 0 0.562169 8.047813 2.329086 18 6 0 0.533565 9.442849 2.311028 19 6 0 1.361803 10.105885 3.179705 20 6 0 2.146566 9.442789 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261034 7.093778 7.631286 23 6 0 1.761908 5.489022 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073395 6.442489 12.155696 27 6 0 0.703925 6.924037 13.397265 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714207 9.178107 12.514747 30 6 0 1.083309 8.686672 11.277183 31 6 0 0.139713 8.798049 14.864292 32 1 0 4.938617 8.132762 0.458307 33 1 0 4.646400 5.110372 3.289491 34 1 0 1.287028 6.270079 3.235115 35 1 0 -0.182607 9.943217 1.668746 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578536 4.616985 9.986527 38 1 0 1.218530 5.378691 12.031851 39 1 0 0.557759 6.246524 14.225649 40 1 0 0.572832 10.238826 12.662266 41 1 0 1.235042 9.356938 10.444259 42 1 0 4.766971 8.530565 5.010634 43 1 0 5.078315 6.830241 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152285 4.681670 7 N 6.507282 5.179979 3.420768 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615568 4.749925 4.191102 4.206299 10 N 9.329755 14.555598 11.566323 11.690025 11.565118 11 C 7.256454 5.059432 4.615977 4.566350 5.106070 12 C 5.617718 5.250091 4.833611 3.010582 3.681875 13 C 4.293394 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185421 2.858797 2.942182 23 C 1.691845 8.364770 6.607166 4.430582 4.324813 24 C 2.555267 8.506513 6.074564 4.887739 4.821973 25 C 3.985263 9.725381 7.072181 6.342840 6.253405 26 C 4.676120 10.802755 8.422727 7.290859 7.170864 27 C 6.050520 11.972165 9.432468 8.625969 8.497815 28 C 6.751803 12.173420 9.285629 9.112162 8.999176 29 C 6.299755 11.234306 8.082985 8.379394 8.293463 30 C 4.993477 9.982771 6.885827 6.999078 6.928894 31 C 8.174452 13.479087 10.526880 10.534770 10.414493 32 H 8.280928 5.291959 5.154886 5.575115 6.049170 33 H 5.090046 5.641612 5.462855 2.699117 3.367762 34 H 4.720610 2.551265 4.516955 2.423405 1.991520 35 H 8.016490 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202036 5.051295 38 H 4.386414 10.841173 8.804024 7.134847 7.004591 39 H 6.737408 12.829103 10.455671 9.409960 9.267428 40 H 7.130964 11.586425 8.213783 9.007152 8.933638 41 H 4.939843 9.308755 5.945546 6.563219 6.524852 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099268 3.681867 3.423735 5.548327 12.852743 17 C 4.695053 4.238148 4.371417 6.594988 13.644363 18 C 5.405098 4.427486 4.858785 6.835195 13.614019 19 C 5.447147 3.951739 4.421403 6.113809 12.848686 20 C 4.899709 3.279306 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972648 6.867042 2.300133 7.750778 24 C 8.872646 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374863 26 C 11.312064 10.464107 9.485944 3.709128 4.818909 27 C 12.622410 11.674262 10.746382 4.846336 3.499267 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128561 10.813848 10.113368 4.201941 3.503552 30 C 10.761069 9.499499 8.766036 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110047 34 H 3.940800 4.081918 3.564119 5.754547 13.086032 35 H 6.217330 5.326222 5.866943 7.741629 14.255217 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245204 8.883473 7.722430 3.332453 7.688573 38 H 11.180100 10.537790 9.466535 4.064179 5.617172 39 H 13.435877 12.586789 11.608302 5.807404 3.477006 40 H 12.605239 11.143433 10.553886 4.837749 3.484087 41 H 10.138132 8.736081 8.110930 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670598 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677441 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417827 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255587 5.675862 4.728207 5.817856 24 C 8.984566 7.655015 5.721405 4.781718 5.731446 25 C 10.335469 9.078751 7.037483 6.144286 6.998138 26 C 11.466132 10.066722 8.153644 7.278970 8.208656 27 C 12.719256 11.384052 9.385838 8.532780 9.397472 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970555 10.979504 8.725729 7.905503 8.529463 30 C 10.633696 9.609291 7.388173 6.536249 7.203786 31 C 14.321661 13.210484 11.014765 10.203594 10.893975 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785537 2.171339 35 H 5.560196 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775502 38 H 11.460884 9.914794 8.191429 7.325391 8.349451 39 H 13.600378 12.179922 10.264082 9.420152 10.329765 40 H 12.338910 11.504144 9.175765 8.395573 8.896441 41 H 9.903623 9.042861 6.749707 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979392 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512291 7.602094 7.967305 7.351427 6.275398 25 C 7.810479 8.811151 9.054552 8.380775 7.380132 26 C 8.933375 9.969988 10.305875 9.699075 8.690956 27 C 10.152231 11.125985 11.370052 10.721730 9.768524 28 C 10.383731 11.256238 11.329549 10.592245 9.718111 29 C 9.440805 10.249311 10.208751 9.403360 8.569495 30 C 8.119853 8.985999 9.014764 8.225624 7.324369 31 C 11.740391 12.564740 12.575982 11.820893 10.998222 32 H 4.669358 4.760287 4.955138 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255206 8.452217 9.126566 8.746875 7.656166 38 H 8.979755 10.084575 10.558454 10.036303 8.987210 39 H 11.034447 12.032160 12.335934 11.728343 10.764690 40 H 9.852331 10.562919 10.381871 9.516255 8.771439 41 H 7.449215 8.247582 8.163878 7.304159 6.439722 42 H 4.059243 5.010400 5.103123 4.174818 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747577 2.414447 30 C 5.090864 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214306 6.551387 7.915671 35 H 6.000131 7.045748 9.116610 8.856422 9.879505 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836663 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454838 3.753315 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922914 7.113000 43 H 2.834316 3.580116 5.324618 5.508316 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434864 13.667855 13.848537 12.817805 11.498621 33 H 9.651449 10.999980 11.537585 10.821920 9.449273 34 H 8.924804 10.199851 10.571806 9.741474 8.399779 35 H 11.126938 12.143292 12.047519 10.909877 9.772590 36 H 6.239837 7.305651 7.291440 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309902 9.456472 9.568444 8.553124 7.270721 43 H 7.830569 9.082661 9.447204 8.639383 7.314576 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951197 3.554329 0.000000 35 H 13.249065 5.565056 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824227 37 H 6.583624 10.697560 7.382784 6.956957 10.032739 38 H 4.569308 12.464785 9.394208 8.842049 11.410172 39 H 2.663251 14.570158 11.730617 11.014728 13.110663 40 H 2.666899 13.131344 11.434330 10.253400 11.023409 41 H 4.587896 10.720742 8.992296 7.842395 8.908596 42 H 10.889336 4.572897 3.830742 4.513565 6.136947 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592989 2.212047 0.000000 39 H 8.304559 4.654840 2.450000 0.000000 40 H 6.519824 6.306831 4.943204 4.287525 0.000000 41 H 4.093593 4.774376 4.283360 4.942904 2.477055 42 H 2.681771 7.088141 8.474859 10.385125 8.891369 43 H 3.388164 6.151137 7.777174 9.899483 9.171071 41 42 43 41 H 0.000000 42 H 6.533124 0.000000 43 H 6.798386 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144587190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791999256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000038 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2286 1557. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2476 1690. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000000056 -0.000000117 2 9 -0.000000664 0.000000986 0.000000274 3 9 0.000000579 -0.000000148 0.000000046 4 8 -0.000000704 -0.000000096 -0.000000150 5 1 -0.000000803 0.000000170 -0.000000048 6 7 -0.000001021 -0.000000571 -0.000000380 7 7 -0.000000288 -0.000000628 -0.000000255 8 7 -0.000000505 -0.000000618 -0.000000315 9 7 0.000000257 0.000000014 -0.000000026 10 7 0.000001506 0.000000304 0.000000326 11 6 -0.000000610 -0.000000563 -0.000000298 12 6 -0.000000927 -0.000000579 -0.000000330 13 6 -0.000000266 -0.000000631 -0.000000267 14 6 -0.000000264 -0.000000149 -0.000000105 15 6 -0.000000167 0.000000076 0.000000039 16 6 -0.000000501 0.000000452 0.000000055 17 6 -0.000000352 0.000000750 0.000000217 18 6 0.000000066 0.000000689 0.000000290 19 6 0.000000297 0.000000378 0.000000138 20 6 0.000000213 0.000000137 0.000000061 21 6 0.000000018 -0.000000140 -0.000000054 22 6 -0.000000074 -0.000000050 -0.000000011 23 6 -0.000000362 -0.000000025 -0.000000065 24 6 0.000000086 0.000000027 0.000000019 25 6 0.000000379 0.000000095 0.000000103 26 6 0.000000224 0.000000089 0.000000123 27 6 0.000000513 0.000000220 0.000000151 28 6 0.000000963 0.000000195 0.000000230 29 6 0.000001102 0.000000161 0.000000293 30 6 0.000000817 0.000000171 0.000000185 31 6 0.000001283 0.000000234 0.000000209 32 1 -0.000000556 -0.000000561 -0.000000290 33 1 -0.000001167 -0.000000604 -0.000000390 34 1 -0.000000817 0.000000440 0.000000043 35 1 0.000000154 0.000000944 0.000000389 36 1 0.000000365 -0.000000142 0.000000005 37 1 -0.000000570 0.000000018 -0.000000053 38 1 -0.000000102 0.000000043 -0.000000001 39 1 0.000000411 0.000000167 0.000000102 40 1 0.000001462 0.000000215 0.000000290 41 1 0.000000942 0.000000127 0.000000174 42 1 0.000000079 -0.000000712 -0.000000248 43 1 -0.000000397 -0.000000827 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000016 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 63 DE= -1.73D-11 DEPred=-1.80D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00092 0.00384 0.00597 0.00730 0.01181 Eigenvalues --- 0.01220 0.01526 0.01608 0.01681 0.01841 Eigenvalues --- 0.01876 0.01905 0.02078 0.02111 0.02120 Eigenvalues --- 0.02124 0.02132 0.02182 0.02189 0.02223 Eigenvalues --- 0.02229 0.02237 0.02254 0.02258 0.02302 Eigenvalues --- 0.02355 0.02377 0.02431 0.02477 0.02540 Eigenvalues --- 0.02576 0.02658 0.03650 0.04291 0.05512 Eigenvalues --- 0.05603 0.06278 0.06350 0.07015 0.07712 Eigenvalues --- 0.08077 0.08300 0.09276 0.12801 0.13328 Eigenvalues --- 0.15396 0.15753 0.15857 0.15956 0.15976 Eigenvalues --- 0.15998 0.16005 0.16013 0.16030 0.16127 Eigenvalues --- 0.16257 0.16820 0.20638 0.21778 0.22048 Eigenvalues --- 0.22748 0.22974 0.23376 0.23623 0.23869 Eigenvalues --- 0.23938 0.24473 0.24825 0.24917 0.25016 Eigenvalues --- 0.25274 0.25383 0.25858 0.26279 0.26724 Eigenvalues --- 0.27731 0.30512 0.32892 0.34282 0.34687 Eigenvalues --- 0.34945 0.35489 0.35525 0.35798 0.35873 Eigenvalues --- 0.35921 0.35941 0.35977 0.36106 0.36274 Eigenvalues --- 0.36388 0.36517 0.37034 0.38456 0.40213 Eigenvalues --- 0.40934 0.41451 0.42078 0.42583 0.43029 Eigenvalues --- 0.43827 0.44791 0.45435 0.46164 0.46382 Eigenvalues --- 0.47227 0.47289 0.47387 0.48285 0.49275 Eigenvalues --- 0.50562 0.51763 0.52310 0.52679 0.53580 Eigenvalues --- 0.53723 0.54576 0.55428 0.56833 0.60172 Eigenvalues --- 0.61834 0.68109 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.26812817D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.17999806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 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0.00832 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03779 D45 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-3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00000 0.00000 -3.10361 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05519 -0.00000 0.00000 -0.00001 -0.00001 -3.05519 D80 0.08597 -0.00000 0.00000 -0.00001 -0.00001 0.08597 D81 0.09920 -0.00000 0.00000 -0.00001 -0.00001 0.09919 D82 -3.04283 -0.00000 0.00000 -0.00001 -0.00001 -3.04283 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.656084D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229529 5.328495 7.763832 2 9 0 -0.197826 7.355237 1.466900 3 9 0 3.059956 10.104031 4.835244 4 8 0 2.796898 5.893055 5.092815 5 1 0 1.849053 5.717087 5.063909 6 7 0 4.816670 6.251636 1.482632 7 7 0 4.790276 8.247129 2.541871 8 7 0 4.713039 7.232800 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202914 15.904721 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716544 6.055244 2.779320 13 6 0 4.480672 7.502125 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057260 4.171784 16 6 0 1.295020 7.348529 3.271151 17 6 0 0.562167 8.047810 2.329088 18 6 0 0.533562 9.442847 2.311030 19 6 0 1.361800 10.105883 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261036 7.093777 7.631286 23 6 0 1.761909 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073388 6.442488 12.155694 27 6 0 0.703917 6.924036 13.397263 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714214 9.178108 12.514749 30 6 0 1.083316 8.686673 11.277185 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938616 8.132764 0.458307 33 1 0 4.646402 5.110374 3.289491 34 1 0 1.287029 6.270078 3.235116 35 1 0 -0.182611 9.943214 1.668749 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578538 4.616985 9.986527 38 1 0 1.218516 5.378689 12.031848 39 1 0 0.557745 6.246523 14.225645 40 1 0 0.572844 10.238828 12.662268 41 1 0 1.235054 9.356939 10.444262 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078317 6.830243 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507282 5.179980 3.420768 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615566 4.749925 4.191102 4.206299 10 N 9.329755 14.555595 11.566322 11.690025 11.565117 11 C 7.256454 5.059433 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816751 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942181 23 C 1.691845 8.364769 6.607166 4.430582 4.324813 24 C 2.555267 8.506511 6.074564 4.887739 4.821973 25 C 3.985263 9.725379 7.072181 6.342841 6.253405 26 C 4.676120 10.802750 8.422727 7.290859 7.170863 27 C 6.050520 11.972160 9.432468 8.625970 8.497814 28 C 6.751803 12.173418 9.285629 9.112162 8.999175 29 C 6.299755 11.234306 8.082984 8.379394 8.293463 30 C 4.993477 9.982772 6.885827 6.999078 6.928895 31 C 8.174452 13.479084 10.526879 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575115 6.049170 33 H 5.090047 5.641612 5.462855 2.699117 3.367762 34 H 4.720609 2.551265 4.516955 2.423406 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123461 7.670593 5.202036 5.051294 38 H 4.386414 10.841166 8.804025 7.134847 7.004589 39 H 6.737409 12.829096 10.455671 9.409960 9.267427 40 H 7.130965 11.586427 8.213781 9.007152 8.933640 41 H 4.939843 9.308758 5.945544 6.563219 6.524854 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852742 17 C 4.695053 4.238148 4.371418 6.594987 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614015 19 C 5.447147 3.951740 4.421404 6.113807 12.848683 20 C 4.899709 3.279306 3.446514 5.019428 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312066 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674264 10.746384 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754546 13.086031 35 H 6.217331 5.326223 5.866944 7.741627 14.255213 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180103 10.537793 9.466539 4.064180 5.617171 39 H 13.435879 12.586792 11.608304 5.807404 3.477006 40 H 12.605238 11.143430 10.553884 4.837748 3.484087 41 H 10.138131 8.736078 8.110927 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998137 26 C 11.466134 10.066724 8.153647 7.278971 8.208655 27 C 12.719258 11.384054 9.385840 8.532781 9.397470 28 C 12.954594 11.803930 9.644329 8.811686 9.543390 29 C 11.970555 10.979504 8.725729 7.905503 8.529462 30 C 10.633695 9.609291 7.388172 6.536249 7.203785 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460886 9.914797 8.191434 7.325392 8.349449 39 H 13.600380 12.179925 10.264085 9.420153 10.329763 40 H 12.338908 11.504143 9.175763 8.395572 8.896441 41 H 9.903622 9.042859 6.749704 5.919389 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404381 7.597887 8.193761 7.742208 6.632963 24 C 6.512290 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054550 8.380773 7.380131 26 C 8.933372 9.969984 10.305870 9.699072 8.690954 27 C 10.152228 11.125981 11.370048 10.721727 9.768522 28 C 10.383730 11.256236 11.329547 10.592242 9.718110 29 C 9.440805 10.249311 10.208751 9.403359 8.569494 30 C 8.119854 8.985999 9.014763 8.225623 7.324369 31 C 11.740389 12.564738 12.575979 11.820891 10.998220 32 H 4.669359 4.760288 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255205 8.452215 9.126564 8.746873 7.656165 38 H 8.979751 10.084570 10.558448 10.036299 8.987208 39 H 11.034443 12.032154 12.335928 11.728339 10.764688 40 H 9.852332 10.562920 10.381872 9.516255 8.771439 41 H 7.449217 8.247584 8.163880 7.304160 6.439722 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214305 6.551386 7.915670 35 H 6.000130 7.045747 9.116607 8.856419 9.879502 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198255 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922915 7.113001 43 H 2.834316 3.580117 5.324619 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498621 33 H 9.651452 10.999983 11.537586 10.821920 9.449273 34 H 8.924801 10.199848 10.571805 9.741475 8.399780 35 H 11.126932 12.143286 12.047515 10.909876 9.772589 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209581 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309905 9.456474 9.568444 8.553122 7.270719 43 H 7.830573 9.082665 9.447205 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249061 5.565057 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824227 37 H 6.583624 10.697561 7.382785 6.956956 10.032736 38 H 4.569308 12.464787 9.394211 8.842045 11.410165 39 H 2.663251 14.570160 11.730620 11.014724 13.110656 40 H 2.666898 13.131342 11.434329 10.253401 11.023410 41 H 4.587896 10.720741 8.992295 7.842398 8.908598 42 H 10.889337 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212046 0.000000 39 H 8.304560 4.654841 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942904 2.477055 42 H 2.681771 7.088142 8.474864 10.385128 8.891366 43 H 3.388164 6.151138 7.777181 9.899488 9.171068 41 42 43 41 H 0.000000 42 H 6.533120 0.000000 43 H 6.798383 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144745574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792157646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2686 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000068 -0.000000186 2 9 -0.000000655 0.000001004 0.000000292 3 9 0.000000568 -0.000000173 0.000000026 4 8 -0.000000686 -0.000000095 -0.000000154 5 1 -0.000000824 0.000000167 -0.000000042 6 7 -0.000001015 -0.000000568 -0.000000389 7 7 -0.000000297 -0.000000654 -0.000000249 8 7 -0.000000497 -0.000000597 -0.000000335 9 7 0.000000247 0.000000160 0.000000020 10 7 0.000001501 0.000000310 0.000000341 11 6 -0.000000611 -0.000000548 -0.000000292 12 6 -0.000000937 -0.000000569 -0.000000309 13 6 -0.000000271 -0.000000625 -0.000000298 14 6 -0.000000244 -0.000000151 -0.000000188 15 6 -0.000000217 0.000000186 -0.000000022 16 6 -0.000000507 0.000000442 0.000000065 17 6 -0.000000320 0.000000827 0.000000229 18 6 0.000000160 0.000000881 0.000000391 19 6 0.000000293 -0.000000119 0.000000143 20 6 0.000000111 0.000000305 -0.000000037 21 6 0.000000063 -0.000000109 -0.000000140 22 6 -0.000000087 -0.000000150 -0.000000022 23 6 -0.000000378 -0.000000052 -0.000000010 24 6 0.000000072 -0.000000055 0.000000092 25 6 0.000000381 0.000000098 0.000000093 26 6 0.000000223 0.000000064 0.000000146 27 6 0.000000517 0.000000219 0.000000152 28 6 0.000000959 0.000000198 0.000000237 29 6 0.000001096 0.000000163 0.000000298 30 6 0.000000815 0.000000197 0.000000178 31 6 0.000001278 0.000000244 0.000000230 32 1 -0.000000555 -0.000000568 -0.000000280 33 1 -0.000001166 -0.000000611 -0.000000391 34 1 -0.000000812 0.000000442 0.000000047 35 1 0.000000182 0.000000905 0.000000418 36 1 0.000000362 -0.000000089 0.000000021 37 1 -0.000000581 -0.000000011 -0.000000029 38 1 -0.000000087 0.000000024 -0.000000011 39 1 0.000000418 0.000000154 0.000000114 40 1 0.000001452 0.000000233 0.000000286 41 1 0.000000939 0.000000140 0.000000144 42 1 0.000000073 -0.000000710 -0.000000240 43 1 -0.000000386 -0.000000840 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000047 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 64 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00102 0.00391 0.00597 0.00726 0.01180 Eigenvalues --- 0.01219 0.01524 0.01608 0.01680 0.01841 Eigenvalues --- 0.01877 0.01900 0.02078 0.02113 0.02120 Eigenvalues --- 0.02124 0.02131 0.02182 0.02189 0.02222 Eigenvalues --- 0.02229 0.02236 0.02254 0.02259 0.02302 Eigenvalues --- 0.02353 0.02373 0.02430 0.02477 0.02539 Eigenvalues --- 0.02576 0.02659 0.03650 0.04282 0.05511 Eigenvalues --- 0.05602 0.06280 0.06335 0.07004 0.07701 Eigenvalues --- 0.08077 0.08303 0.09273 0.12798 0.13336 Eigenvalues --- 0.15377 0.15749 0.15856 0.15959 0.15977 Eigenvalues --- 0.15999 0.16005 0.16013 0.16030 0.16126 Eigenvalues --- 0.16264 0.16824 0.20649 0.21750 0.22047 Eigenvalues --- 0.22748 0.22975 0.23386 0.23623 0.23866 Eigenvalues --- 0.23942 0.24467 0.24823 0.24916 0.25012 Eigenvalues --- 0.25273 0.25382 0.25859 0.26267 0.26734 Eigenvalues --- 0.27731 0.30478 0.32890 0.34266 0.34698 Eigenvalues --- 0.34945 0.35489 0.35526 0.35799 0.35872 Eigenvalues --- 0.35921 0.35942 0.35977 0.36105 0.36272 Eigenvalues --- 0.36387 0.36511 0.37033 0.38441 0.40190 Eigenvalues --- 0.40907 0.41450 0.42097 0.42574 0.43029 Eigenvalues --- 0.43829 0.44779 0.45428 0.46164 0.46388 Eigenvalues --- 0.47229 0.47301 0.47385 0.48273 0.49284 Eigenvalues --- 0.50578 0.51767 0.52304 0.52688 0.53565 Eigenvalues --- 0.53719 0.54574 0.55464 0.56835 0.60163 Eigenvalues --- 0.61835 0.68142 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.34828539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02126853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 -0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93177 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 0.00000 0.00000 -0.00000 -0.00000 1.03779 D45 0.08902 0.00000 0.00000 0.00000 0.00000 0.08902 D46 -3.02796 0.00000 0.00000 0.00000 0.00000 -3.02796 D47 -1.98029 0.00000 0.00000 0.00000 0.00000 -1.98029 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18592 D49 2.20871 0.00000 0.00000 0.00000 0.00000 2.20872 D50 -0.90826 0.00000 0.00000 0.00000 0.00000 -0.90826 D51 -3.07392 0.00000 0.00000 0.00000 0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03016 D54 3.03123 0.00000 0.00000 -0.00000 -0.00000 3.03123 D55 0.05203 0.00000 0.00000 -0.00000 -0.00000 0.05203 D56 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D57 -2.99061 0.00000 0.00000 -0.00000 -0.00000 -2.99061 D58 0.09109 -0.00000 0.00000 -0.00000 -0.00000 0.09109 D59 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 0.00000 0.00000 -0.07021 D61 0.07647 0.00000 0.00000 0.00000 0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 0.00000 0.00000 -3.13457 D63 -3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96019 0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10361 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05519 0.00000 0.00000 0.00003 0.00003 -3.05516 D80 0.08597 0.00000 0.00000 0.00003 0.00003 0.08600 D81 0.09919 0.00000 0.00000 0.00003 0.00003 0.09922 D82 -3.04283 0.00000 0.00000 0.00003 0.00003 -3.04280 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-2.926299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328494 7.763830 2 9 0 -0.197821 7.355252 1.466893 3 9 0 3.059964 10.104031 4.835246 4 8 0 2.796889 5.893055 5.092813 5 1 0 1.849043 5.717091 5.063907 6 7 0 4.816667 6.251630 1.482634 7 7 0 4.790279 8.247122 2.541874 8 7 0 4.713038 7.232793 3.431504 9 7 0 1.925693 7.700852 8.772245 10 7 0 -0.170285 9.202912 15.904724 11 6 0 4.854876 7.605705 1.393749 12 6 0 4.716538 6.055237 2.779321 13 6 0 4.480669 7.502118 4.824288 14 6 0 2.996149 7.285830 5.186105 15 6 0 2.089121 8.057263 4.171782 16 6 0 1.295020 7.348537 3.271147 17 6 0 0.562173 8.047822 2.329083 18 6 0 0.533574 9.442858 2.311025 19 6 0 1.361812 10.105890 3.179704 20 6 0 2.146572 9.442791 4.069954 21 6 0 2.645190 7.810111 6.511781 22 6 0 2.261031 7.093777 7.631286 23 6 0 1.761902 5.489021 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265334 7.314880 11.081501 26 6 0 1.073421 6.442491 12.155703 27 6 0 0.703951 6.924039 13.397272 28 6 0 0.521515 8.297122 13.582491 29 6 0 0.714182 9.178104 12.514742 30 6 0 1.083284 8.686670 11.277178 31 6 0 0.139714 8.798048 14.864293 32 1 0 4.938621 8.132758 0.458309 33 1 0 4.646392 5.110367 3.289491 34 1 0 1.287025 6.270086 3.235112 35 1 0 -0.182595 9.943229 1.668743 36 1 0 2.664572 8.883026 6.637772 37 1 0 1.578526 4.616985 9.986526 38 1 0 1.218577 5.378695 12.031863 39 1 0 0.557806 6.246528 14.225662 40 1 0 0.572787 10.238821 12.662256 41 1 0 1.234997 9.356934 10.444249 42 1 0 4.766973 8.530558 5.010636 43 1 0 5.078311 6.830233 5.437954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046357 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754152 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134522 5.400649 4.152285 4.681671 7 N 6.507281 5.179977 3.420769 4.002815 4.627373 8 N 5.344461 5.290674 3.598215 2.868182 3.628300 9 N 2.595630 7.615571 4.749926 4.191102 4.206299 10 N 9.329755 14.555602 11.566324 11.690025 11.565117 11 C 7.256454 5.059429 4.615977 4.566350 5.106070 12 C 5.617718 5.250089 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964536 2.344420 3.188918 14 C 3.326192 4.902938 2.840675 1.410046 1.947235 15 C 4.513170 3.611004 2.360504 2.456223 2.515935 16 C 5.013787 2.341784 3.626869 2.773536 2.486472 17 C 6.301687 1.341870 4.092409 4.156342 3.816753 18 C 7.038274 2.367614 3.632009 5.045992 4.815616 19 C 6.677622 3.596135 2.371612 4.844317 4.800955 20 C 5.529832 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808658 2.871389 2.389893 2.666631 22 C 1.770532 6.641842 4.185422 2.858797 2.942181 23 C 1.691845 8.364775 6.607167 4.430583 4.324814 24 C 2.555267 8.506518 6.074565 4.887739 4.821974 25 C 3.985263 9.725386 7.072182 6.342841 6.253406 26 C 4.676120 10.802770 8.422726 7.290860 7.170869 27 C 6.050520 11.972180 9.432467 8.625970 8.497819 28 C 6.751803 12.173425 9.285630 9.112162 8.999175 29 C 6.299755 11.234300 8.082988 8.379394 8.293459 30 C 4.993477 9.982764 6.885830 6.999078 6.928890 31 C 8.174452 13.479092 10.526881 10.534770 10.414493 32 H 8.280927 5.291956 5.154886 5.575115 6.049171 33 H 5.090046 5.641611 5.462856 2.699117 3.367763 34 H 4.720612 2.551265 4.516955 2.423405 1.991522 35 H 8.016493 2.595881 4.535063 6.083214 5.789209 36 H 3.753928 6.104537 2.212755 3.368135 3.628399 37 H 2.422894 9.123467 7.670594 5.202037 5.051296 38 H 4.386414 10.841197 8.804022 7.134848 7.004599 39 H 6.737409 12.829124 10.455670 9.409961 9.267435 40 H 7.130964 11.586412 8.213787 9.007152 8.933632 41 H 4.939843 9.308738 5.945550 6.563218 6.524844 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972472 6.624389 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765438 11.339766 15 C 4.234541 3.160523 2.848281 4.617142 12.003305 16 C 4.099266 3.681865 3.423734 5.548329 12.852746 17 C 4.695050 4.238146 4.371416 6.594991 13.644367 18 C 5.405096 4.427484 4.858784 6.835199 13.614023 19 C 5.447144 3.951737 4.421402 6.113811 12.848690 20 C 4.899709 3.279306 3.446514 5.019430 12.061805 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034087 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432635 5.374862 26 C 11.312061 10.464103 9.485939 3.709128 4.818909 27 C 12.622408 11.674258 10.746378 4.846336 3.499266 28 C 13.001496 11.837233 11.033775 5.046357 2.586853 29 C 12.128563 10.813852 10.113372 4.201942 3.503552 30 C 10.761071 9.499503 8.766040 2.820670 4.822045 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940798 4.081916 3.564118 5.754549 13.086034 35 H 6.217327 5.326219 5.866942 7.741633 14.255223 36 H 6.175047 4.658260 4.147244 2.549403 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688572 38 H 11.180094 10.537781 9.466526 4.064178 5.617172 39 H 13.435873 12.586783 11.608295 5.807403 3.477006 40 H 12.605243 11.143439 10.553893 4.837750 3.484087 41 H 10.138137 8.736089 8.110939 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670597 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564181 0.000000 16 C 4.032782 3.690705 3.547421 2.562193 1.394286 17 C 4.415610 4.629455 4.677441 3.829810 2.393157 18 C 4.784368 5.403006 5.065819 4.356963 2.793209 19 C 4.652101 5.274682 4.383098 3.827458 2.389574 20 C 4.227514 4.443645 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595278 23 C 8.823615 7.255586 5.675861 4.728208 5.817859 24 C 8.984565 7.655015 5.721404 4.781719 5.731448 25 C 10.335469 9.078750 7.037482 6.144287 6.998141 26 C 11.466129 10.066718 8.153637 7.278970 8.208662 27 C 12.719254 11.384049 9.385832 8.532780 9.397476 28 C 12.954594 11.803929 9.644328 8.811687 9.543394 29 C 11.970558 10.979507 8.725735 7.905504 8.529462 30 C 10.633699 9.609295 7.388178 6.536251 7.203784 31 C 14.321661 13.210484 11.014764 10.203595 10.893977 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231318 3.466333 3.773956 2.785536 2.171339 35 H 5.560193 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914420 2.183648 2.663481 37 H 9.669681 7.991214 6.587498 5.672427 6.775505 38 H 11.460878 9.914786 8.191417 7.325390 8.349458 39 H 13.600373 12.179917 10.264073 9.420151 10.329772 40 H 12.338915 11.504149 9.175774 8.395575 8.896438 41 H 9.903629 9.042867 6.749718 5.919392 6.462392 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759677 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359445 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473130 5.648865 6.066915 5.449587 4.267793 23 C 6.404386 7.597893 8.193767 7.742212 6.632966 24 C 6.512294 7.602098 7.967310 7.351430 6.275400 25 C 7.810483 8.811155 9.054557 8.380778 7.380134 26 C 8.933384 9.970001 10.305887 9.699084 8.690960 27 C 10.152240 11.125997 11.370064 10.721738 9.768528 28 C 10.383734 11.256243 11.329554 10.592248 9.718113 29 C 9.440802 10.249307 10.208748 9.403358 8.569495 30 C 8.119850 8.985994 9.014760 8.225622 7.324369 31 C 11.740394 12.564744 12.575986 11.820897 10.998224 32 H 4.669356 4.760284 4.955135 4.908441 4.749285 33 H 4.030067 5.121706 6.053359 5.979612 5.062423 34 H 1.079083 2.122886 3.389412 3.836933 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255209 8.452222 9.126570 8.746878 7.656168 38 H 8.979770 10.084595 10.558472 10.036315 8.987216 39 H 11.034460 12.032176 12.335950 11.728354 10.764696 40 H 9.852324 10.562909 10.381862 9.516251 8.771437 41 H 7.449205 8.247568 8.163865 7.304152 6.439718 42 H 4.059243 5.010399 5.103122 4.174817 2.929770 43 H 4.390555 5.616324 6.103943 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597817 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012891 2.501914 1.397070 27 C 7.208573 5.974940 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452576 5.530398 4.951992 3.747578 2.414447 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751310 7.325948 8.775355 34 H 3.866892 4.577499 6.214310 6.551390 7.915674 35 H 6.000132 7.045751 9.116615 8.856427 9.879511 36 H 1.080461 2.085984 4.456895 3.866957 4.915656 37 H 4.838149 3.485322 1.076911 2.222893 2.928430 38 H 6.198251 4.836662 2.707412 2.735020 2.157357 39 H 8.142845 6.863279 5.048408 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454841 3.753317 4.045630 2.656775 2.139391 42 H 2.697118 3.900242 6.114629 5.922913 7.112999 43 H 2.834315 3.580115 5.324616 5.508313 6.828125 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667853 13.848537 12.817808 11.498624 33 H 9.651445 10.999977 11.537585 10.821923 9.449276 34 H 8.924814 10.199860 10.571809 9.741471 8.399775 35 H 11.126953 12.143306 12.047524 10.909873 9.772585 36 H 6.239835 7.305650 7.291440 6.199183 4.905417 37 H 2.879745 4.209581 5.252775 5.286093 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309894 9.456465 9.568443 8.553130 7.270728 43 H 7.830558 9.082652 9.447202 8.639389 7.314583 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955951 4.951195 3.554328 0.000000 35 H 13.249071 5.565052 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419553 4.505906 5.824228 37 H 6.583622 10.697561 7.382784 6.956961 10.032744 38 H 4.569308 12.464780 9.394200 8.842064 11.410194 39 H 2.663251 14.570154 11.730611 11.014740 13.110683 40 H 2.666898 13.131349 11.434335 10.253392 11.023398 41 H 4.587896 10.720747 8.992303 7.842385 8.908581 42 H 10.889336 4.572897 3.830743 4.513564 6.136946 43 H 10.822102 5.149072 2.785747 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592986 2.212051 0.000000 39 H 8.304557 4.654842 2.450001 0.000000 40 H 6.519828 6.306829 4.943204 4.287525 0.000000 41 H 4.093597 4.774373 4.283360 4.942904 2.477055 42 H 2.681771 7.088140 8.474845 10.385114 8.891380 43 H 3.388164 6.151135 7.777156 9.899469 9.171083 41 42 43 41 H 0.000000 42 H 6.533139 0.000000 43 H 6.798402 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143803728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791215784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000027 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3107 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1965 726. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000060 -0.000000069 2 9 -0.000000725 0.000000911 0.000000191 3 9 0.000000539 -0.000000186 0.000000030 4 8 -0.000000685 -0.000000107 -0.000000160 5 1 -0.000000811 0.000000188 -0.000000052 6 7 -0.000001015 -0.000000526 -0.000000337 7 7 -0.000000273 -0.000000506 -0.000000299 8 7 -0.000000535 -0.000000661 -0.000000307 9 7 0.000000221 -0.000000258 0.000000070 10 7 0.000001503 0.000000310 0.000000333 11 6 -0.000000620 -0.000000666 -0.000000290 12 6 -0.000000905 -0.000000639 -0.000000430 13 6 -0.000000269 -0.000000612 -0.000000168 14 6 -0.000000279 -0.000000242 -0.000000098 15 6 -0.000000058 0.000000056 0.000000193 16 6 -0.000000491 0.000000376 0.000000056 17 6 -0.000000405 0.000000557 0.000000176 18 6 -0.000000006 0.000000652 0.000000166 19 6 0.000000433 0.000000815 0.000000308 20 6 0.000000319 0.000000108 0.000000104 21 6 -0.000000038 -0.000000127 0.000000017 22 6 -0.000000090 0.000000030 0.000000091 23 6 -0.000000367 0.000000147 -0.000000062 24 6 0.000000104 0.000000149 -0.000000042 25 6 0.000000385 0.000000088 0.000000066 26 6 0.000000272 0.000000145 -0.000000111 27 6 0.000000533 -0.000000028 0.000000076 28 6 0.000000991 0.000000182 0.000000130 29 6 0.000001179 0.000000287 0.000000059 30 6 0.000000863 -0.000000005 0.000000116 31 6 0.000001189 0.000000347 0.000000519 32 1 -0.000000561 -0.000000556 -0.000000283 33 1 -0.000001170 -0.000000582 -0.000000385 34 1 -0.000000828 0.000000404 0.000000049 35 1 0.000000048 0.000001004 0.000000320 36 1 0.000000365 -0.000000170 -0.000000006 37 1 -0.000000541 0.000000097 -0.000000124 38 1 -0.000000147 0.000000098 0.000000025 39 1 0.000000371 0.000000141 0.000000163 40 1 0.000001473 0.000000256 0.000000331 41 1 0.000000951 0.000000099 0.000000262 42 1 0.000000079 -0.000000688 -0.000000254 43 1 -0.000000394 -0.000000827 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000065 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 65 DE= 1.82D-11 DEPred=-2.93D-12 R=-6.22D+00 Trust test=-6.22D+00 RLast= 6.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00058 0.00417 0.00598 0.00744 0.01184 Eigenvalues --- 0.01221 0.01531 0.01610 0.01681 0.01841 Eigenvalues --- 0.01877 0.01926 0.02078 0.02117 0.02120 Eigenvalues --- 0.02127 0.02150 0.02182 0.02188 0.02223 Eigenvalues --- 0.02228 0.02237 0.02254 0.02258 0.02304 Eigenvalues --- 0.02357 0.02393 0.02435 0.02483 0.02540 Eigenvalues --- 0.02577 0.02674 0.03659 0.04340 0.05514 Eigenvalues --- 0.05607 0.06319 0.06404 0.07050 0.07735 Eigenvalues --- 0.08082 0.08305 0.09272 0.12806 0.13329 Eigenvalues --- 0.15453 0.15756 0.15859 0.15965 0.15978 Eigenvalues --- 0.16000 0.16006 0.16013 0.16034 0.16129 Eigenvalues --- 0.16313 0.16870 0.20734 0.21825 0.22052 Eigenvalues --- 0.22757 0.22976 0.23385 0.23621 0.23874 Eigenvalues --- 0.23954 0.24475 0.24827 0.24916 0.25018 Eigenvalues --- 0.25289 0.25423 0.25862 0.26310 0.26747 Eigenvalues --- 0.27737 0.30570 0.32904 0.34282 0.34720 Eigenvalues --- 0.34946 0.35496 0.35524 0.35798 0.35873 Eigenvalues --- 0.35925 0.35939 0.35977 0.36106 0.36311 Eigenvalues --- 0.36394 0.36514 0.37073 0.38470 0.40274 Eigenvalues --- 0.40994 0.41486 0.42114 0.42616 0.43037 Eigenvalues --- 0.43848 0.44781 0.45441 0.46164 0.46384 Eigenvalues --- 0.47230 0.47293 0.47397 0.48355 0.49298 Eigenvalues --- 0.50600 0.51823 0.52306 0.52711 0.53636 Eigenvalues --- 0.53833 0.54630 0.55424 0.56834 0.60196 Eigenvalues --- 0.61876 0.68186 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.78452040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19658 0.80342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 0.00000 2.48826 R11 2.54377 0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 -0.00000 0.00000 2.59119 R29 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 0.00000 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-0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.428225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.328494 7.763831 2 9 0 -0.197825 7.355240 1.466899 3 9 0 3.059958 10.104031 4.835244 4 8 0 2.796897 5.893055 5.092814 5 1 0 1.849051 5.717088 5.063909 6 7 0 4.816669 6.251635 1.482632 7 7 0 4.790276 8.247128 2.541871 8 7 0 4.713039 7.232799 3.431502 9 7 0 1.925695 7.700852 8.772245 10 7 0 -0.170287 9.202914 15.904722 11 6 0 4.854873 7.605711 1.393747 12 6 0 4.716543 6.055243 2.779319 13 6 0 4.480671 7.502124 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089120 8.057260 4.171783 16 6 0 1.295020 7.348531 3.271150 17 6 0 0.562168 8.047813 2.329087 18 6 0 0.533564 9.442849 2.311029 19 6 0 1.361803 10.105884 3.179706 20 6 0 2.146566 9.442789 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761908 5.489021 9.381825 24 6 0 1.653997 6.826238 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073394 6.442489 12.155696 27 6 0 0.703924 6.924037 13.397265 28 6 0 0.521514 8.297123 13.582490 29 6 0 0.714207 9.178107 12.514747 30 6 0 1.083310 8.686672 11.277183 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938616 8.132763 0.458307 33 1 0 4.646400 5.110373 3.289490 34 1 0 1.287028 6.270079 3.235116 35 1 0 -0.182608 9.943217 1.668748 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578536 4.616984 9.986527 38 1 0 1.218528 5.378690 12.031851 39 1 0 0.557757 6.246525 14.225649 40 1 0 0.572833 10.238827 12.662266 41 1 0 1.235043 9.356938 10.444259 42 1 0 4.766972 8.530565 5.010634 43 1 0 5.078316 6.830240 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754151 4.451037 4.556737 0.964474 0.000000 6 N 6.855579 5.134525 5.400648 4.152285 4.681671 7 N 6.507282 5.179979 3.420767 4.002815 4.627373 8 N 5.344463 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749926 4.191102 4.206299 10 N 9.329755 14.555596 11.566323 11.690025 11.565117 11 C 7.256454 5.059432 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486472 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367614 3.632009 5.045992 4.815615 19 C 6.677620 3.596135 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808657 2.871389 2.389893 2.666631 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364770 6.607167 4.430583 4.324813 24 C 2.555267 8.506512 6.074566 4.887740 4.821973 25 C 3.985263 9.725380 7.072182 6.342841 6.253404 26 C 4.676120 10.802753 8.422728 7.290860 7.170864 27 C 6.050520 11.972164 9.432468 8.625970 8.497815 28 C 6.751803 12.173419 9.285630 9.112162 8.999175 29 C 6.299755 11.234304 8.082985 8.379395 8.293462 30 C 4.993477 9.982770 6.885828 6.999078 6.928893 31 C 8.174452 13.479085 10.526880 10.534771 10.414492 32 H 8.280928 5.291959 5.154884 5.575115 6.049171 33 H 5.090048 5.641612 5.462855 2.699117 3.367763 34 H 4.720609 2.551265 4.516955 2.423405 1.991521 35 H 8.016489 2.595881 4.535063 6.083213 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628399 37 H 2.422893 9.123462 7.670594 5.202037 5.051294 38 H 4.386415 10.841172 8.804026 7.134848 7.004590 39 H 6.737409 12.829101 10.455672 9.409961 9.267428 40 H 7.130965 11.586424 8.213783 9.007152 8.933637 41 H 4.939843 9.308754 5.945546 6.563219 6.524851 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583750 2.420806 1.437490 4.706780 12.136728 14 C 4.254357 3.336907 2.455431 3.765438 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003303 16 C 4.099267 3.681867 3.423735 5.548326 12.852742 17 C 4.695052 4.238148 4.371417 6.594988 13.644361 18 C 5.405097 4.427486 4.858785 6.835195 13.614016 19 C 5.447145 3.951738 4.421403 6.113808 12.848684 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312065 10.464108 9.485945 3.709129 4.818909 27 C 12.622412 11.674263 10.746383 4.846336 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128561 10.813848 10.113368 4.201941 3.503552 30 C 10.761069 9.499499 8.766036 2.820668 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940800 4.081918 3.564119 5.754547 13.086031 35 H 6.217330 5.326222 5.866944 7.741628 14.255214 36 H 6.175047 4.658260 4.147244 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180102 10.537791 9.466537 4.064179 5.617172 39 H 13.435879 12.586790 11.608303 5.807404 3.477006 40 H 12.605239 11.143432 10.553885 4.837748 3.484087 41 H 10.138132 8.736080 8.110930 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415612 4.629457 4.677441 3.829810 2.393157 18 C 4.784370 5.403007 5.065820 4.356963 2.793209 19 C 4.652103 5.274683 4.383099 3.827459 2.389575 20 C 4.227514 4.443645 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595277 23 C 8.823616 7.255588 5.675863 4.728208 5.817857 24 C 8.984566 7.655016 5.721406 4.781719 5.731446 25 C 10.335470 9.078752 7.037484 6.144287 6.998138 26 C 11.466133 10.066724 8.153645 7.278971 8.208657 27 C 12.719257 11.384054 9.385839 8.532781 9.397471 28 C 12.954594 11.803931 9.644329 8.811687 9.543391 29 C 11.970555 10.979505 8.725730 7.905503 8.529462 30 C 10.633696 9.609292 7.388173 6.536249 7.203785 31 C 14.321661 13.210485 11.014765 10.203595 10.893974 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785536 2.171339 35 H 5.560196 6.352274 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183648 2.663481 37 H 9.669682 7.991215 6.587500 5.672427 6.775503 38 H 11.460885 9.914796 8.191431 7.325392 8.349451 39 H 13.600379 12.179924 10.264084 9.420153 10.329765 40 H 12.338909 11.504144 9.175765 8.395573 8.896440 41 H 9.903623 9.042861 6.749706 5.919390 6.462396 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759677 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359445 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648862 6.066913 5.449585 4.267791 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512290 7.602093 7.967305 7.351426 6.275398 25 C 7.810479 8.811150 9.054551 8.380774 7.380131 26 C 8.933374 9.969988 10.305874 9.699074 8.690956 27 C 10.152230 11.125984 11.370051 10.721729 9.768523 28 C 10.383730 11.256237 11.329548 10.592243 9.718111 29 C 9.440804 10.249310 10.208750 9.403358 8.569494 30 C 8.119853 8.985997 9.014762 8.225622 7.324369 31 C 11.740390 12.564739 12.575980 11.820891 10.998221 32 H 4.669358 4.760286 4.955137 4.908443 4.749285 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836933 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255206 8.452217 9.126566 8.746874 7.656166 38 H 8.979755 10.084575 10.558453 10.036302 8.987210 39 H 11.034447 12.032159 12.335933 11.728342 10.764690 40 H 9.852330 10.562918 10.381869 9.516254 8.771438 41 H 7.449214 8.247581 8.163877 7.304158 6.439721 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722812 3.012891 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090864 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775357 34 H 3.866891 4.577497 6.214306 6.551386 7.915670 35 H 6.000130 7.045748 9.116609 8.856421 9.879504 36 H 1.080461 2.085984 4.456895 3.866957 4.915656 37 H 4.838148 3.485322 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707411 2.735021 2.157357 39 H 8.142847 6.863280 5.048408 4.641833 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817805 11.498621 33 H 9.651451 10.999982 11.537587 10.821921 9.449274 34 H 8.924803 10.199850 10.571805 9.741474 8.399778 35 H 11.126936 12.143290 12.047516 10.909874 9.772588 36 H 6.239837 7.305651 7.291440 6.199181 4.905414 37 H 2.879745 4.209581 5.252777 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309903 9.456473 9.568444 8.553124 7.270721 43 H 7.830571 9.082663 9.447205 8.639384 7.314577 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249062 5.565056 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505905 5.824227 37 H 6.583624 10.697561 7.382786 6.956957 10.032738 38 H 4.569308 12.464786 9.394210 8.842049 11.410170 39 H 2.663251 14.570159 11.730619 11.014727 13.110661 40 H 2.666898 13.131343 11.434331 10.253399 11.023407 41 H 4.587896 10.720741 8.992297 7.842394 8.908594 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212047 0.000000 39 H 8.304559 4.654841 2.450001 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093592 4.774376 4.283360 4.942904 2.477055 42 H 2.681771 7.088142 8.474861 10.385126 8.891369 43 H 3.388165 6.151138 7.777176 9.899485 9.171071 41 42 43 41 H 0.000000 42 H 6.533123 0.000000 43 H 6.798387 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144371861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791783929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2002 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.83D-09 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000610 -0.000000032 -0.000000069 2 9 -0.000000714 0.000000930 0.000000209 3 9 0.000000552 -0.000000172 0.000000037 4 8 -0.000000755 -0.000000118 -0.000000149 5 1 -0.000000747 0.000000189 -0.000000051 6 7 -0.000001020 -0.000000565 -0.000000353 7 7 -0.000000280 -0.000000576 -0.000000257 8 7 -0.000000517 -0.000000635 -0.000000308 9 7 0.000000242 -0.000000139 0.000000036 10 7 0.000001504 0.000000308 0.000000333 11 6 -0.000000613 -0.000000610 -0.000000303 12 6 -0.000000920 -0.000000608 -0.000000371 13 6 -0.000000248 -0.000000608 -0.000000218 14 6 -0.000000317 -0.000000205 -0.000000057 15 6 -0.000000097 0.000000104 0.000000108 16 6 -0.000000469 0.000000408 0.000000091 17 6 -0.000000402 0.000000599 0.000000190 18 6 -0.000000033 0.000000611 0.000000159 19 6 0.000000429 0.000000786 0.000000283 20 6 0.000000302 0.000000023 0.000000122 21 6 -0.000000017 -0.000000139 0.000000049 22 6 -0.000000055 -0.000000006 -0.000000044 23 6 -0.000000361 0.000000060 -0.000000075 24 6 0.000000095 0.000000094 -0.000000038 25 6 0.000000387 0.000000084 0.000000086 26 6 0.000000247 0.000000113 0.000000021 27 6 0.000000526 0.000000136 0.000000125 28 6 0.000000968 0.000000203 0.000000204 29 6 0.000001123 0.000000193 0.000000206 30 6 0.000000831 0.000000097 0.000000164 31 6 0.000001258 0.000000262 0.000000291 32 1 -0.000000558 -0.000000552 -0.000000293 33 1 -0.000001169 -0.000000584 -0.000000394 34 1 -0.000000821 0.000000431 0.000000038 35 1 0.000000083 0.000000994 0.000000326 36 1 0.000000369 -0.000000189 -0.000000011 37 1 -0.000000555 0.000000077 -0.000000096 38 1 -0.000000110 0.000000081 0.000000012 39 1 0.000000406 0.000000164 0.000000119 40 1 0.000001459 0.000000218 0.000000301 41 1 0.000000934 0.000000106 0.000000213 42 1 0.000000076 -0.000000715 -0.000000257 43 1 -0.000000407 -0.000000815 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000037 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 66 DE= -2.64D-11 DEPred=-1.43D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00090 0.00376 0.00596 0.00728 0.01179 Eigenvalues --- 0.01220 0.01526 0.01606 0.01680 0.01841 Eigenvalues --- 0.01877 0.01903 0.02078 0.02105 0.02120 Eigenvalues --- 0.02122 0.02130 0.02182 0.02189 0.02222 Eigenvalues --- 0.02228 0.02236 0.02254 0.02258 0.02302 Eigenvalues --- 0.02356 0.02381 0.02430 0.02478 0.02540 Eigenvalues --- 0.02576 0.02662 0.03655 0.04309 0.05512 Eigenvalues --- 0.05604 0.06280 0.06351 0.07021 0.07702 Eigenvalues --- 0.08077 0.08302 0.09272 0.12797 0.13325 Eigenvalues --- 0.15383 0.15752 0.15860 0.15945 0.15975 Eigenvalues --- 0.15998 0.16005 0.16012 0.16028 0.16130 Eigenvalues --- 0.16231 0.16818 0.20621 0.21755 0.22049 Eigenvalues --- 0.22740 0.22975 0.23379 0.23622 0.23873 Eigenvalues --- 0.23949 0.24467 0.24826 0.24917 0.25016 Eigenvalues --- 0.25258 0.25404 0.25858 0.26284 0.26752 Eigenvalues --- 0.27740 0.30506 0.32908 0.34278 0.34689 Eigenvalues --- 0.34945 0.35494 0.35522 0.35799 0.35872 Eigenvalues --- 0.35926 0.35940 0.35976 0.36105 0.36279 Eigenvalues --- 0.36373 0.36506 0.37006 0.38453 0.40259 Eigenvalues --- 0.40937 0.41447 0.42032 0.42598 0.43026 Eigenvalues --- 0.43843 0.44776 0.45437 0.46164 0.46395 Eigenvalues --- 0.47227 0.47290 0.47416 0.48328 0.49279 Eigenvalues --- 0.50587 0.51802 0.52307 0.52696 0.53581 Eigenvalues --- 0.53736 0.54594 0.55417 0.56820 0.60220 Eigenvalues --- 0.61918 0.68102 1.28956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.46038345D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.99538011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 -0.00000 0.00000 0.00000 0.00000 1.91416 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 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0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 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0.09920 -0.00000 0.00000 -0.00001 -0.00001 0.09919 D82 -3.04283 -0.00000 0.00000 -0.00001 -0.00001 -3.04284 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.388148D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229530 5.328495 7.763832 2 9 0 -0.197827 7.355235 1.466902 3 9 0 3.059956 10.104031 4.835244 4 8 0 2.796900 5.893055 5.092815 5 1 0 1.849054 5.717087 5.063910 6 7 0 4.816671 6.251637 1.482632 7 7 0 4.790275 8.247130 2.541870 8 7 0 4.713039 7.232801 3.431502 9 7 0 1.925695 7.700853 8.772244 10 7 0 -0.170288 9.202914 15.904721 11 6 0 4.854873 7.605712 1.393746 12 6 0 4.716545 6.055245 2.779319 13 6 0 4.480672 7.502126 4.824286 14 6 0 2.996153 7.285831 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295019 7.348528 3.271152 17 6 0 0.562166 8.047809 2.329089 18 6 0 0.533560 9.442846 2.311031 19 6 0 1.361799 10.105882 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261037 7.093778 7.631286 23 6 0 1.761910 5.489022 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073385 6.442488 12.155693 27 6 0 0.703914 6.924036 13.397261 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714217 9.178108 12.514749 30 6 0 1.083319 8.686673 11.277185 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938615 8.132764 0.458306 33 1 0 4.646403 5.110374 3.289490 34 1 0 1.287029 6.270077 3.235117 35 1 0 -0.182613 9.943212 1.668750 36 1 0 2.664571 8.883027 6.637770 37 1 0 1.578540 4.616985 9.986527 38 1 0 1.218510 5.378689 12.031846 39 1 0 0.557739 6.246523 14.225644 40 1 0 0.572849 10.238828 12.662270 41 1 0 1.235060 9.356940 10.444263 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078317 6.830244 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134527 5.400648 4.152286 4.681671 7 N 6.507282 5.179980 3.420767 4.002815 4.627373 8 N 5.344462 5.290676 3.598213 2.868182 3.628299 9 N 2.595630 7.615565 4.749925 4.191102 4.206299 10 N 9.329755 14.555593 11.566323 11.690025 11.565117 11 C 7.256454 5.059434 4.615976 4.566350 5.106070 12 C 5.617719 5.250092 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641837 4.185422 2.858797 2.942181 23 C 1.691845 8.364767 6.607166 4.430582 4.324812 24 C 2.555267 8.506510 6.074565 4.887739 4.821972 25 C 3.985263 9.725377 7.072181 6.342841 6.253404 26 C 4.676120 10.802746 8.422727 7.290859 7.170862 27 C 6.050520 11.972157 9.432468 8.625969 8.497813 28 C 6.751803 12.173416 9.285629 9.112162 8.999175 29 C 6.299755 11.234305 8.082984 8.379394 8.293464 30 C 4.993477 9.982771 6.885827 6.999078 6.928895 31 C 8.174452 13.479083 10.526880 10.534770 10.414493 32 H 8.280928 5.291961 5.154885 5.575116 6.049171 33 H 5.090047 5.641613 5.462854 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423406 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123459 7.670593 5.202036 5.051294 38 H 4.386414 10.841162 8.804026 7.134847 7.004587 39 H 6.737408 12.829092 10.455672 9.409960 9.267425 40 H 7.130965 11.586428 8.213781 9.007152 8.933640 41 H 4.939843 9.308760 5.945544 6.563219 6.524855 42 H 4.926660 6.211977 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706780 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099269 3.681868 3.423735 5.548325 12.852741 17 C 4.695054 4.238149 4.371418 6.594986 13.644359 18 C 5.405099 4.427488 4.858785 6.835193 13.614014 19 C 5.447147 3.951740 4.421403 6.113806 12.848683 20 C 4.899709 3.279306 3.446514 5.019427 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312066 10.464109 9.485947 3.709129 4.818909 27 C 12.622412 11.674264 10.746385 4.846336 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128560 10.813847 10.113366 4.201940 3.503552 30 C 10.761068 9.499497 8.766034 2.820668 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940802 4.081919 3.564120 5.754545 13.086029 35 H 6.217332 5.326223 5.866944 7.741626 14.255211 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180104 10.537794 9.466540 4.064180 5.617172 39 H 13.435880 12.586792 11.608305 5.807404 3.477006 40 H 12.605238 11.143430 10.553883 4.837748 3.484087 41 H 10.138130 8.736077 8.110926 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731444 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466134 10.066725 8.153647 7.278971 8.208654 27 C 12.719258 11.384055 9.385841 8.532780 9.397469 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970554 10.979504 8.725728 7.905502 8.529462 30 C 10.633695 9.609291 7.388171 6.536249 7.203785 31 C 14.321661 13.210485 11.014765 10.203594 10.893973 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560199 6.352276 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991214 6.587499 5.672426 6.775501 38 H 11.460887 9.914798 8.191435 7.325392 8.349447 39 H 13.600380 12.179926 10.264086 9.420153 10.329762 40 H 12.338908 11.504142 9.175762 8.395572 8.896441 41 H 9.903621 9.042859 6.749702 5.919389 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473126 5.648861 6.066911 5.449584 4.267791 23 C 6.404380 7.597885 8.193760 7.742207 6.632963 24 C 6.512289 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811148 9.054549 8.380772 7.380130 26 C 8.933370 9.969982 10.305868 9.699071 8.690953 27 C 10.152226 11.125979 11.370045 10.721725 9.768521 28 C 10.383729 11.256235 11.329545 10.592241 9.718109 29 C 9.440804 10.249310 10.208750 9.403359 8.569494 30 C 8.119854 8.985999 9.014763 8.225623 7.324369 31 C 11.740388 12.564736 12.575977 11.820890 10.998220 32 H 4.669359 4.760289 4.955140 4.908445 4.749286 33 H 4.030068 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255204 8.452214 9.126563 8.746873 7.656165 38 H 8.979748 10.084566 10.558445 10.036297 8.987207 39 H 11.034441 12.032151 12.335926 11.728337 10.764687 40 H 9.852333 10.562921 10.381872 9.516256 8.771439 41 H 7.449218 8.247585 8.163881 7.304161 6.439722 42 H 4.059244 5.010401 5.103124 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775357 34 H 3.866891 4.577496 6.214304 6.551384 7.915668 35 H 6.000129 7.045746 9.116606 8.856418 9.879501 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198255 4.836664 2.707410 2.735020 2.157357 39 H 8.142847 6.863280 5.048407 4.641832 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454836 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114631 5.922915 7.113001 43 H 2.834316 3.580118 5.324620 5.508318 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498620 33 H 9.651452 10.999983 11.537586 10.821920 9.449273 34 H 8.924799 10.199846 10.571804 9.741474 8.399779 35 H 11.126929 12.143283 12.047513 10.909875 9.772589 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309906 9.456475 9.568445 8.553122 7.270718 43 H 7.830574 9.082666 9.447206 8.639382 7.314574 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955946 4.951199 3.554330 0.000000 35 H 13.249059 5.565059 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505905 5.824226 37 H 6.583624 10.697561 7.382785 6.956955 10.032735 38 H 4.569308 12.464788 9.394212 8.842042 11.410161 39 H 2.663251 14.570160 11.730620 11.014721 13.110652 40 H 2.666899 13.131342 11.434329 10.253401 11.023410 41 H 4.587896 10.720740 8.992294 7.842398 8.908599 42 H 10.889337 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212045 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519822 6.306833 4.943204 4.287525 0.000000 41 H 4.093590 4.774377 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474866 10.385130 8.891365 43 H 3.388165 6.151138 7.777183 9.899490 9.171067 41 42 43 41 H 0.000000 42 H 6.533118 0.000000 43 H 6.798381 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145053359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792465432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2892 1765. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2539 1756. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000615 -0.000000032 -0.000000054 2 9 -0.000000670 0.000000982 0.000000269 3 9 0.000000512 -0.000000191 -0.000000018 4 8 -0.000000724 -0.000000119 -0.000000147 5 1 -0.000000775 0.000000186 -0.000000048 6 7 -0.000001008 -0.000000580 -0.000000362 7 7 -0.000000293 -0.000000632 -0.000000260 8 7 -0.000000480 -0.000000624 -0.000000294 9 7 0.000000244 0.000000051 0.000000047 10 7 0.000001507 0.000000301 0.000000317 11 6 -0.000000618 -0.000000541 -0.000000314 12 6 -0.000000955 -0.000000589 -0.000000325 13 6 -0.000000240 -0.000000615 -0.000000291 14 6 -0.000000295 -0.000000193 -0.000000086 15 6 -0.000000167 0.000000158 0.000000017 16 6 -0.000000494 0.000000434 0.000000075 17 6 -0.000000382 0.000000720 0.000000189 18 6 0.000000041 0.000000665 0.000000267 19 6 0.000000334 0.000000442 0.000000180 20 6 0.000000287 0.000000140 0.000000128 21 6 0.000000033 -0.000000122 -0.000000058 22 6 -0.000000057 -0.000000126 -0.000000100 23 6 -0.000000358 -0.000000006 -0.000000079 24 6 0.000000077 -0.000000059 0.000000062 25 6 0.000000386 0.000000071 0.000000079 26 6 0.000000230 0.000000086 0.000000102 27 6 0.000000527 0.000000151 0.000000129 28 6 0.000000965 0.000000193 0.000000215 29 6 0.000001108 0.000000193 0.000000249 30 6 0.000000820 0.000000152 0.000000182 31 6 0.000001257 0.000000272 0.000000304 32 1 -0.000000554 -0.000000556 -0.000000294 33 1 -0.000001164 -0.000000601 -0.000000392 34 1 -0.000000811 0.000000435 0.000000033 35 1 0.000000153 0.000000957 0.000000378 36 1 0.000000366 -0.000000128 -0.000000000 37 1 -0.000000567 0.000000060 -0.000000077 38 1 -0.000000099 0.000000065 0.000000008 39 1 0.000000412 0.000000168 0.000000115 40 1 0.000001454 0.000000231 0.000000298 41 1 0.000000939 0.000000140 0.000000164 42 1 0.000000075 -0.000000713 -0.000000248 43 1 -0.000000402 -0.000000826 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000475 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 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 67 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00097 0.00392 0.00596 0.00727 0.01181 Eigenvalues --- 0.01217 0.01523 0.01608 0.01678 0.01841 Eigenvalues --- 0.01877 0.01898 0.02078 0.02112 0.02120 Eigenvalues --- 0.02124 0.02129 0.02182 0.02189 0.02222 Eigenvalues --- 0.02229 0.02235 0.02254 0.02258 0.02302 Eigenvalues --- 0.02354 0.02373 0.02429 0.02478 0.02539 Eigenvalues --- 0.02577 0.02664 0.03656 0.04303 0.05511 Eigenvalues --- 0.05605 0.06286 0.06341 0.07011 0.07706 Eigenvalues --- 0.08077 0.08301 0.09268 0.12799 0.13324 Eigenvalues --- 0.15358 0.15750 0.15861 0.15956 0.15976 Eigenvalues --- 0.15999 0.16005 0.16012 0.16030 0.16128 Eigenvalues --- 0.16263 0.16797 0.20661 0.21742 0.22050 Eigenvalues --- 0.22745 0.22975 0.23378 0.23623 0.23870 Eigenvalues --- 0.23956 0.24469 0.24822 0.24917 0.25016 Eigenvalues --- 0.25264 0.25390 0.25859 0.26271 0.26762 Eigenvalues --- 0.27744 0.30495 0.32903 0.34250 0.34704 Eigenvalues --- 0.34945 0.35490 0.35520 0.35800 0.35872 Eigenvalues --- 0.35922 0.35941 0.35979 0.36104 0.36280 Eigenvalues --- 0.36371 0.36499 0.37018 0.38433 0.40242 Eigenvalues --- 0.40904 0.41441 0.42084 0.42569 0.43022 Eigenvalues --- 0.43841 0.44787 0.45430 0.46165 0.46398 Eigenvalues --- 0.47230 0.47290 0.47411 0.48367 0.49290 Eigenvalues --- 0.50556 0.51785 0.52307 0.52693 0.53563 Eigenvalues --- 0.53708 0.54574 0.55452 0.56828 0.60219 Eigenvalues --- 0.61943 0.68152 1.28958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.39434437D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.66429685D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 -0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.09921 D82 -3.04284 0.00000 0.00000 0.00002 0.00002 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.571277D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229524 5.328495 7.763831 2 9 0 -0.197824 7.355244 1.466897 3 9 0 3.059960 10.104031 4.835245 4 8 0 2.796894 5.893055 5.092814 5 1 0 1.849049 5.717089 5.063908 6 7 0 4.816669 6.251633 1.482633 7 7 0 4.790277 8.247126 2.541872 8 7 0 4.713038 7.232797 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170286 9.202913 15.904723 11 6 0 4.854875 7.605708 1.393748 12 6 0 4.716541 6.055241 2.779320 13 6 0 4.480671 7.502122 4.824287 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348533 3.271149 17 6 0 0.562170 8.047816 2.329086 18 6 0 0.533567 9.442852 2.311028 19 6 0 1.361806 10.105887 3.179705 20 6 0 2.146568 9.442790 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261034 7.093777 7.631286 23 6 0 1.761905 5.489021 9.381825 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073404 6.442490 12.155698 27 6 0 0.703934 6.924037 13.397267 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714199 9.178106 12.514745 30 6 0 1.083301 8.686671 11.277181 31 6 0 0.139713 8.798049 14.864292 32 1 0 4.938618 8.132761 0.458308 33 1 0 4.646397 5.110370 3.289491 34 1 0 1.287027 6.270081 3.235114 35 1 0 -0.182604 9.943221 1.668746 36 1 0 2.664572 8.883027 6.637771 37 1 0 1.578532 4.616985 9.986526 38 1 0 1.218545 5.378692 12.031855 39 1 0 0.557775 6.246526 14.225653 40 1 0 0.572817 10.238825 12.662262 41 1 0 1.235027 9.356937 10.444256 42 1 0 4.766972 8.530563 5.010634 43 1 0 5.078314 6.830238 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152285 4.681670 7 N 6.507282 5.179979 3.420769 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615568 4.749925 4.191102 4.206299 10 N 9.329755 14.555598 11.566323 11.690025 11.565117 11 C 7.256454 5.059431 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185422 2.858797 2.942182 23 C 1.691845 8.364771 6.607166 4.430582 4.324814 24 C 2.555267 8.506514 6.074564 4.887739 4.821973 25 C 3.985263 9.725382 7.072181 6.342841 6.253405 26 C 4.676120 10.802759 8.422726 7.290859 7.170866 27 C 6.050520 11.972169 9.432467 8.625970 8.497817 28 C 6.751803 12.173421 9.285629 9.112162 8.999176 29 C 6.299755 11.234303 8.082985 8.379394 8.293461 30 C 4.993477 9.982768 6.885828 6.999078 6.928893 31 C 8.174452 13.479088 10.526880 10.534770 10.414493 32 H 8.280928 5.291959 5.154886 5.575115 6.049171 33 H 5.090047 5.641612 5.462855 2.699117 3.367762 34 H 4.720610 2.551265 4.516955 2.423406 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123463 7.670593 5.202036 5.051295 38 H 4.386414 10.841180 8.804023 7.134847 7.004594 39 H 6.737409 12.829109 10.455670 9.409960 9.267430 40 H 7.130964 11.586420 8.213784 9.007152 8.933636 41 H 4.939843 9.308749 5.945547 6.563218 6.524849 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099267 3.681866 3.423735 5.548327 12.852744 17 C 4.695053 4.238148 4.371417 6.594989 13.644363 18 C 5.405098 4.427486 4.858785 6.835196 13.614019 19 C 5.447147 3.951739 4.421403 6.113809 12.848686 20 C 4.899710 3.279306 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312063 10.464106 9.485942 3.709128 4.818909 27 C 12.622410 11.674261 10.746381 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766037 2.820669 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110047 34 H 3.940799 4.081917 3.564119 5.754548 13.086032 35 H 6.217330 5.326222 5.866943 7.741629 14.255217 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688572 38 H 11.180099 10.537787 9.466532 4.064178 5.617172 39 H 13.435876 12.586788 11.608300 5.807403 3.477006 40 H 12.605241 11.143435 10.553888 4.837749 3.484087 41 H 10.138134 8.736083 8.110933 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670598 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690706 3.547421 2.562193 1.394286 17 C 4.415612 4.629457 4.677441 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356964 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675862 4.728207 5.817857 24 C 8.984566 7.655015 5.721405 4.781718 5.731446 25 C 10.335469 9.078751 7.037483 6.144286 6.998139 26 C 11.466131 10.066721 8.153642 7.278970 8.208658 27 C 12.719256 11.384051 9.385836 8.532780 9.397473 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970556 10.979505 8.725731 7.905503 8.529462 30 C 10.633697 9.609293 7.388175 6.536250 7.203785 31 C 14.321661 13.210484 11.014765 10.203595 10.893975 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231319 3.466334 3.773957 2.785537 2.171339 35 H 5.560196 6.352274 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460882 9.914792 8.191426 7.325391 8.349453 39 H 13.600377 12.179921 10.264079 9.420152 10.329767 40 H 12.338912 11.504146 9.175768 8.395573 8.896439 41 H 9.903625 9.042863 6.749711 5.919391 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404383 7.597889 8.193763 7.742209 6.632964 24 C 6.512291 7.602095 7.967306 7.351427 6.275398 25 C 7.810480 8.811152 9.054553 8.380775 7.380132 26 C 8.933378 9.969992 10.305878 9.699077 8.690957 27 C 10.152233 11.125988 11.370055 10.721732 9.768524 28 C 10.383732 11.256239 11.329550 10.592245 9.718111 29 C 9.440803 10.249309 10.208749 9.403358 8.569494 30 C 8.119852 8.985996 9.014761 8.225622 7.324368 31 C 11.740391 12.564741 12.575982 11.820893 10.998221 32 H 4.669358 4.760287 4.955138 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255207 8.452218 9.126567 8.746875 7.656166 38 H 8.979760 10.084581 10.558459 10.036306 8.987212 39 H 11.034451 12.032164 12.335938 11.728346 10.764692 40 H 9.852328 10.562915 10.381867 9.516253 8.771438 41 H 7.449211 8.247576 8.163872 7.304156 6.439720 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012891 2.501914 1.397070 27 C 7.208573 5.974940 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747578 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214307 6.551387 7.915671 35 H 6.000131 7.045749 9.116610 8.856423 9.879506 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707411 2.735020 2.157357 39 H 8.142846 6.863280 5.048408 4.641832 3.395250 40 H 6.929777 6.168640 5.893712 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922914 7.113000 43 H 2.834315 3.580116 5.324618 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434864 13.667854 13.848537 12.817806 11.498622 33 H 9.651448 10.999980 11.537585 10.821921 9.449274 34 H 8.924807 10.199854 10.571807 9.741473 8.399777 35 H 11.126942 12.143295 12.047519 10.909874 9.772587 36 H 6.239836 7.305650 7.291440 6.199182 4.905415 37 H 2.879744 4.209580 5.252776 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309900 9.456470 9.568444 8.553126 7.270723 43 H 7.830566 9.082659 9.447204 8.639386 7.314579 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951196 3.554329 0.000000 35 H 13.249065 5.565056 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697561 7.382785 6.956958 10.032739 38 H 4.569308 12.464784 9.394206 8.842054 11.410178 39 H 2.663251 14.570157 11.730615 11.014732 13.110668 40 H 2.666898 13.131346 11.434332 10.253397 11.023404 41 H 4.587896 10.720744 8.992299 7.842391 8.908590 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519825 6.306830 4.943204 4.287525 0.000000 41 H 4.093594 4.774375 4.283360 4.942904 2.477055 42 H 2.681771 7.088141 8.474855 10.385121 8.891373 43 H 3.388164 6.151137 7.777168 9.899479 9.171075 41 42 43 41 H 0.000000 42 H 6.533129 0.000000 43 H 6.798392 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144261596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791673665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3372 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1758 1273. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000592 -0.000000080 -0.000000130 2 9 -0.000000678 0.000000973 0.000000254 3 9 0.000000539 -0.000000181 0.000000019 4 8 -0.000000702 -0.000000104 -0.000000149 5 1 -0.000000809 0.000000172 -0.000000051 6 7 -0.000001034 -0.000000557 -0.000000344 7 7 -0.000000277 -0.000000583 -0.000000280 8 7 -0.000000519 -0.000000635 -0.000000306 9 7 0.000000243 -0.000000044 0.000000011 10 7 0.000001500 0.000000313 0.000000346 11 6 -0.000000610 -0.000000596 -0.000000285 12 6 -0.000000907 -0.000000602 -0.000000388 13 6 -0.000000284 -0.000000618 -0.000000246 14 6 -0.000000267 -0.000000146 -0.000000122 15 6 -0.000000178 0.000000104 0.000000028 16 6 -0.000000470 0.000000457 0.000000098 17 6 -0.000000362 0.000000656 0.000000211 18 6 0.000000067 0.000000709 0.000000267 19 6 0.000000345 0.000000452 0.000000202 20 6 0.000000256 0.000000111 0.000000086 21 6 0.000000015 -0.000000131 -0.000000077 22 6 -0.000000088 -0.000000033 0.000000043 23 6 -0.000000363 0.000000035 -0.000000050 24 6 0.000000086 0.000000058 0.000000021 25 6 0.000000380 0.000000099 0.000000092 26 6 0.000000242 0.000000109 0.000000037 27 6 0.000000519 0.000000143 0.000000126 28 6 0.000000967 0.000000204 0.000000213 29 6 0.000001128 0.000000196 0.000000216 30 6 0.000000833 0.000000112 0.000000163 31 6 0.000001261 0.000000257 0.000000279 32 1 -0.000000558 -0.000000562 -0.000000280 33 1 -0.000001165 -0.000000594 -0.000000389 34 1 -0.000000819 0.000000436 0.000000047 35 1 0.000000121 0.000000965 0.000000370 36 1 0.000000365 -0.000000143 0.000000008 37 1 -0.000000564 0.000000031 -0.000000068 38 1 -0.000000113 0.000000055 0.000000007 39 1 0.000000401 0.000000153 0.000000126 40 1 0.000001462 0.000000229 0.000000301 41 1 0.000000942 0.000000116 0.000000202 42 1 0.000000076 -0.000000708 -0.000000249 43 1 -0.000000387 -0.000000831 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000475 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 0.000000013 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 68 Trust test= 0.00D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00085 0.00398 0.00596 0.00731 0.01182 Eigenvalues --- 0.01218 0.01526 0.01609 0.01679 0.01841 Eigenvalues --- 0.01877 0.01906 0.02078 0.02115 0.02120 Eigenvalues --- 0.02126 0.02134 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02258 0.02302 Eigenvalues --- 0.02354 0.02375 0.02430 0.02477 0.02539 Eigenvalues --- 0.02577 0.02667 0.03660 0.04316 0.05510 Eigenvalues --- 0.05604 0.06297 0.06357 0.07018 0.07709 Eigenvalues --- 0.08079 0.08301 0.09266 0.12801 0.13324 Eigenvalues --- 0.15378 0.15752 0.15857 0.15960 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16285 0.16812 0.20686 0.21754 0.22050 Eigenvalues --- 0.22747 0.22975 0.23380 0.23622 0.23870 Eigenvalues --- 0.23953 0.24467 0.24821 0.24917 0.25016 Eigenvalues --- 0.25273 0.25399 0.25860 0.26283 0.26758 Eigenvalues --- 0.27744 0.30491 0.32896 0.34250 0.34704 Eigenvalues --- 0.34945 0.35490 0.35519 0.35799 0.35873 Eigenvalues --- 0.35923 0.35940 0.35980 0.36104 0.36291 Eigenvalues --- 0.36376 0.36498 0.37019 0.38430 0.40248 Eigenvalues --- 0.40913 0.41448 0.42080 0.42580 0.43021 Eigenvalues --- 0.43849 0.44793 0.45433 0.46165 0.46394 Eigenvalues --- 0.47231 0.47286 0.47398 0.48346 0.49298 Eigenvalues --- 0.50559 0.51786 0.52307 0.52691 0.53601 Eigenvalues --- 0.53726 0.54580 0.55454 0.56835 0.60241 Eigenvalues --- 0.61940 0.68165 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.82147038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.53215565D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 -0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 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0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.438076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229538 5.328495 7.763833 2 9 0 -0.197830 7.355224 1.466906 3 9 0 3.059949 10.104032 4.835242 4 8 0 2.796907 5.893055 5.092816 5 1 0 1.849062 5.717084 5.063911 6 7 0 4.816674 6.251642 1.482631 7 7 0 4.790273 8.247135 2.541869 8 7 0 4.713040 7.232807 3.431500 9 7 0 1.925696 7.700853 8.772244 10 7 0 -0.170290 9.202916 15.904719 11 6 0 4.854872 7.605717 1.393745 12 6 0 4.716549 6.055250 2.779318 13 6 0 4.480673 7.502131 4.824284 14 6 0 2.996156 7.285831 5.186105 15 6 0 2.089118 8.057256 4.171785 16 6 0 1.295019 7.348523 3.271154 17 6 0 0.562163 8.047801 2.329092 18 6 0 0.533551 9.442837 2.311034 19 6 0 1.361789 10.105877 3.179707 20 6 0 2.146558 9.442785 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826239 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073359 6.442486 12.155686 27 6 0 0.703887 6.924035 13.397254 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714242 9.178111 12.514754 30 6 0 1.083345 8.686676 11.277191 31 6 0 0.139710 8.798051 14.864289 32 1 0 4.938612 8.132770 0.458304 33 1 0 4.646411 5.110380 3.289490 34 1 0 1.287032 6.270071 3.235120 35 1 0 -0.182626 9.943201 1.668755 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578551 4.616984 9.986528 38 1 0 1.218462 5.378684 12.031835 39 1 0 0.557692 6.246519 14.225631 40 1 0 0.572894 10.238833 12.662279 41 1 0 1.235105 9.356944 10.444274 42 1 0 4.766970 8.530574 5.010631 43 1 0 5.078322 6.830251 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046349 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134529 5.400647 4.152286 4.681671 7 N 6.507283 5.179982 3.420767 4.002815 4.627373 8 N 5.344463 5.290676 3.598213 2.868182 3.628299 9 N 2.595630 7.615562 4.749925 4.191102 4.206298 10 N 9.329756 14.555589 11.566321 11.690025 11.565116 11 C 7.256455 5.059436 4.615975 4.566351 5.106070 12 C 5.617720 5.250093 4.833610 3.010582 3.681875 13 C 4.293396 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038267 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750970 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364763 6.607166 4.430582 4.324811 24 C 2.555267 8.506506 6.074565 4.887739 4.821971 25 C 3.985263 9.725373 7.072181 6.342841 6.253403 26 C 4.676120 10.802732 8.422729 7.290859 7.170857 27 C 6.050520 11.972144 9.432469 8.625969 8.497809 28 C 6.751804 12.173412 9.285628 9.112162 8.999174 29 C 6.299755 11.234311 8.082981 8.379395 8.293466 30 C 4.993478 9.982778 6.885824 6.999079 6.928899 31 C 8.174453 13.479078 10.526879 10.534770 10.414492 32 H 8.280929 5.291964 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123456 7.670593 5.202035 5.051292 38 H 4.386414 10.841139 8.804029 7.134847 7.004579 39 H 6.737409 12.829073 10.455674 9.409960 9.267419 40 H 7.130965 11.586440 8.213777 9.007152 8.933645 41 H 4.939844 9.308776 5.945539 6.563219 6.524862 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972477 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003300 16 C 4.099270 3.681869 3.423736 5.548323 12.852738 17 C 4.695056 4.238151 4.371419 6.594983 13.644355 18 C 5.405101 4.427489 4.858786 6.835190 13.614009 19 C 5.447148 3.951741 4.421404 6.113804 12.848678 20 C 4.899710 3.279307 3.446514 5.019426 12.061798 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799089 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289838 9.285450 8.391417 2.432634 5.374863 26 C 11.312070 10.464114 9.485953 3.709130 4.818909 27 C 12.622416 11.674268 10.746390 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128558 10.813843 10.113362 4.201939 3.503552 30 C 10.761066 9.499493 8.766030 2.820667 4.822046 31 C 14.402325 13.182310 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940803 4.081920 3.564121 5.754543 13.086027 35 H 6.217334 5.326226 5.866946 7.741622 14.255205 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688576 38 H 11.180111 10.537803 9.466551 4.064182 5.617171 39 H 13.435885 12.586799 11.608314 5.807405 3.477006 40 H 12.605233 11.143422 10.553875 4.837746 3.484087 41 H 10.138125 8.736069 8.110917 2.452598 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415616 4.629459 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255589 5.675864 4.728207 5.817853 24 C 8.984567 7.655018 5.721408 4.781719 5.731443 25 C 10.335470 9.078753 7.037485 6.144286 6.998135 26 C 11.466138 10.066730 8.153655 7.278972 8.208649 27 C 12.719261 11.384059 9.385847 8.532781 9.397465 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970551 10.979501 8.725723 7.905501 8.529463 30 C 10.633692 9.609288 7.388166 6.536248 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466337 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587500 5.672426 6.775500 38 H 11.460895 9.914808 8.191449 7.325395 8.349441 39 H 13.600386 12.179933 10.264096 9.420154 10.329756 40 H 12.338902 11.504137 9.175753 8.395570 8.896444 41 H 9.903615 9.042852 6.749691 5.919387 6.462402 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404377 7.597882 8.193756 7.742204 6.632961 24 C 6.512286 7.602088 7.967298 7.351422 6.275395 25 C 7.810474 8.811144 9.054544 8.380769 7.380128 26 C 8.933361 9.969970 10.305856 9.699063 8.690950 27 C 10.152218 11.125967 11.370034 10.721717 9.768517 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440807 10.249314 10.208753 9.403359 8.569494 30 C 8.119857 8.986004 9.014767 8.225625 7.324369 31 C 11.740386 12.564732 12.575972 11.820885 10.998217 32 H 4.669361 4.760291 4.955143 4.908447 4.749286 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255201 8.452211 9.126560 8.746871 7.656163 38 H 8.979735 10.084549 10.558428 10.036286 8.987203 39 H 11.034430 12.032135 12.335910 11.728327 10.764682 40 H 9.852340 10.562930 10.381880 9.516260 8.771440 41 H 7.449228 8.247598 8.163893 7.304168 6.439725 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530397 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726614 9.834126 9.943757 11.270057 33 H 4.655812 5.336203 6.751314 7.325952 8.775358 34 H 3.866890 4.577495 6.214302 6.551382 7.915666 35 H 6.000128 7.045743 9.116602 8.856413 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198258 4.836666 2.707409 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454833 3.753313 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922917 7.113002 43 H 2.834317 3.580119 5.324622 5.508320 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434869 13.667859 13.848537 12.817801 11.498617 33 H 9.651458 10.999988 11.537588 10.821917 9.449270 34 H 8.924790 10.199838 10.571801 9.741478 8.399784 35 H 11.126915 12.143269 12.047507 10.909878 9.772593 36 H 6.239839 7.305653 7.291439 6.199177 4.905411 37 H 2.879743 4.209581 5.252779 5.286098 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309915 9.456483 9.568445 8.553115 7.270711 43 H 7.830586 9.082676 9.447208 8.639375 7.314567 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955944 4.951200 3.554330 0.000000 35 H 13.249053 5.565063 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505905 5.824225 37 H 6.583626 10.697561 7.382786 6.956953 10.032731 38 H 4.569308 12.464795 9.394222 8.842028 11.410139 39 H 2.663251 14.570165 11.730628 11.014710 13.110632 40 H 2.666899 13.131337 11.434324 10.253409 11.023420 41 H 4.587896 10.720735 8.992288 7.842409 8.908613 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592995 2.212042 0.000000 39 H 8.304562 4.654840 2.450000 0.000000 40 H 6.519818 6.306836 4.943204 4.287525 0.000000 41 H 4.093585 4.774380 4.283360 4.942903 2.477055 42 H 2.681771 7.088142 8.474882 10.385142 8.891352 43 H 3.388165 6.151140 7.777203 9.899505 9.171055 41 42 43 41 H 0.000000 42 H 6.533103 0.000000 43 H 6.798366 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145216390 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792628480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2143 418. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000076 -0.000000110 2 9 -0.000000680 0.000000982 0.000000266 3 9 0.000000546 -0.000000166 0.000000014 4 8 -0.000000766 -0.000000124 -0.000000143 5 1 -0.000000727 0.000000191 -0.000000050 6 7 -0.000000991 -0.000000565 -0.000000338 7 7 -0.000000300 -0.000000602 -0.000000257 8 7 -0.000000453 -0.000000608 -0.000000240 9 7 0.000000230 -0.000000025 0.000000117 10 7 0.000001498 0.000000310 0.000000340 11 6 -0.000000627 -0.000000595 -0.000000334 12 6 -0.000000980 -0.000000603 -0.000000383 13 6 -0.000000239 -0.000000611 -0.000000296 14 6 -0.000000334 -0.000000234 -0.000000095 15 6 -0.000000148 0.000000229 -0.000000005 16 6 -0.000000495 0.000000408 0.000000091 17 6 -0.000000401 0.000000727 0.000000178 18 6 0.000000017 0.000000663 0.000000248 19 6 0.000000369 0.000000429 0.000000210 20 6 0.000000258 0.000000100 0.000000104 21 6 0.000000048 -0.000000135 0.000000026 22 6 -0.000000063 -0.000000070 -0.000000102 23 6 -0.000000394 0.000000015 -0.000000007 24 6 0.000000098 0.000000058 -0.000000056 25 6 0.000000394 0.000000064 0.000000089 26 6 0.000000235 0.000000106 0.000000070 27 6 0.000000537 0.000000122 0.000000134 28 6 0.000000954 0.000000218 0.000000238 29 6 0.000001105 0.000000193 0.000000216 30 6 0.000000826 0.000000123 0.000000165 31 6 0.000001268 0.000000262 0.000000287 32 1 -0.000000554 -0.000000549 -0.000000285 33 1 -0.000001162 -0.000000601 -0.000000389 34 1 -0.000000806 0.000000442 0.000000020 35 1 0.000000155 0.000000953 0.000000362 36 1 0.000000369 -0.000000138 -0.000000006 37 1 -0.000000570 0.000000053 -0.000000073 38 1 -0.000000092 0.000000065 0.000000007 39 1 0.000000411 0.000000173 0.000000120 40 1 0.000001452 0.000000225 0.000000304 41 1 0.000000933 0.000000123 0.000000178 42 1 0.000000078 -0.000000706 -0.000000249 43 1 -0.000000411 -0.000000824 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000475 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 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 69 DE= -5.00D-12 DEPred=-3.44D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00096 0.00386 0.00595 0.00727 0.01180 Eigenvalues --- 0.01217 0.01525 0.01607 0.01678 0.01841 Eigenvalues --- 0.01877 0.01906 0.02078 0.02114 0.02120 Eigenvalues --- 0.02125 0.02130 0.02182 0.02189 0.02221 Eigenvalues --- 0.02229 0.02235 0.02254 0.02258 0.02302 Eigenvalues --- 0.02354 0.02373 0.02429 0.02477 0.02539 Eigenvalues --- 0.02577 0.02667 0.03659 0.04312 0.05510 Eigenvalues --- 0.05602 0.06283 0.06341 0.07013 0.07709 Eigenvalues --- 0.08077 0.08302 0.09265 0.12799 0.13325 Eigenvalues --- 0.15365 0.15750 0.15856 0.15957 0.15976 Eigenvalues --- 0.15999 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16267 0.16809 0.20671 0.21724 0.22048 Eigenvalues --- 0.22742 0.22975 0.23374 0.23622 0.23869 Eigenvalues --- 0.23949 0.24461 0.24820 0.24918 0.25016 Eigenvalues --- 0.25263 0.25396 0.25859 0.26277 0.26762 Eigenvalues --- 0.27741 0.30489 0.32891 0.34243 0.34699 Eigenvalues --- 0.34944 0.35491 0.35520 0.35799 0.35872 Eigenvalues --- 0.35923 0.35940 0.35979 0.36103 0.36292 Eigenvalues --- 0.36369 0.36495 0.36998 0.38428 0.40210 Eigenvalues --- 0.40920 0.41446 0.42055 0.42581 0.43018 Eigenvalues --- 0.43838 0.44791 0.45427 0.46164 0.46387 Eigenvalues --- 0.47230 0.47283 0.47397 0.48342 0.49288 Eigenvalues --- 0.50551 0.51779 0.52306 0.52689 0.53592 Eigenvalues --- 0.53721 0.54585 0.55445 0.56835 0.60256 Eigenvalues --- 0.61950 0.68138 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.55879463D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63878167D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 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-3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05522 0.00000 0.00000 0.00004 0.00004 -3.05518 D80 0.08594 0.00000 0.00000 0.00004 0.00004 0.08598 D81 0.09916 0.00000 0.00000 0.00004 0.00004 0.09921 D82 -3.04286 0.00000 0.00000 0.00004 0.00004 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.901576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229523 5.328495 7.763831 2 9 0 -0.197824 7.355244 1.466897 3 9 0 3.059959 10.104031 4.835245 4 8 0 2.796894 5.893055 5.092814 5 1 0 1.849048 5.717089 5.063908 6 7 0 4.816670 6.251633 1.482633 7 7 0 4.790277 8.247126 2.541872 8 7 0 4.713038 7.232797 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202912 15.904723 11 6 0 4.854875 7.605708 1.393748 12 6 0 4.716542 6.055241 2.779321 13 6 0 4.480670 7.502122 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348533 3.271149 17 6 0 0.562170 8.047816 2.329085 18 6 0 0.533567 9.442852 2.311028 19 6 0 1.361805 10.105887 3.179705 20 6 0 2.146567 9.442790 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261033 7.093777 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073404 6.442490 12.155698 27 6 0 0.703934 6.924037 13.397267 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714199 9.178106 12.514746 30 6 0 1.083301 8.686671 11.277182 31 6 0 0.139714 8.798049 14.864292 32 1 0 4.938619 8.132760 0.458308 33 1 0 4.646398 5.110371 3.289491 34 1 0 1.287028 6.270081 3.235114 35 1 0 -0.182604 9.943221 1.668745 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578531 4.616985 9.986526 38 1 0 1.218545 5.378692 12.031855 39 1 0 0.557775 6.246525 14.225653 40 1 0 0.572817 10.238825 12.662263 41 1 0 1.235027 9.356937 10.444256 42 1 0 4.766972 8.530563 5.010634 43 1 0 5.078314 6.830239 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152285 4.681671 7 N 6.507282 5.179979 3.420769 4.002815 4.627373 8 N 5.344462 5.290675 3.598215 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206300 10 N 9.329755 14.555599 11.566323 11.690025 11.565118 11 C 7.256454 5.059432 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293395 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185422 2.858797 2.942182 23 C 1.691845 8.364771 6.607166 4.430582 4.324814 24 C 2.555267 8.506514 6.074564 4.887739 4.821974 25 C 3.985263 9.725383 7.072181 6.342841 6.253405 26 C 4.676119 10.802759 8.422726 7.290859 7.170866 27 C 6.050519 11.972170 9.432467 8.625970 8.497817 28 C 6.751803 12.173422 9.285629 9.112162 8.999176 29 C 6.299755 11.234304 8.082985 8.379394 8.293462 30 C 4.993477 9.982769 6.885828 6.999078 6.928893 31 C 8.174452 13.479089 10.526880 10.534770 10.414493 32 H 8.280928 5.291959 5.154886 5.575115 6.049171 33 H 5.090046 5.641612 5.462856 2.699117 3.367762 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212755 3.368135 3.628400 37 H 2.422893 9.123463 7.670593 5.202036 5.051295 38 H 4.386414 10.841180 8.804023 7.134847 7.004594 39 H 6.737408 12.829109 10.455670 9.409960 9.267430 40 H 7.130964 11.586421 8.213784 9.007152 8.933636 41 H 4.939843 9.308750 5.945547 6.563219 6.524850 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099267 3.681866 3.423735 5.548327 12.852744 17 C 4.695053 4.238148 4.371417 6.594989 13.644364 18 C 5.405098 4.427486 4.858785 6.835196 13.614020 19 C 5.447147 3.951739 4.421403 6.113809 12.848687 20 C 4.899710 3.279306 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312063 10.464106 9.485942 3.709128 4.818909 27 C 12.622409 11.674261 10.746381 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766037 2.820669 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081917 3.564118 5.754548 13.086033 35 H 6.217330 5.326221 5.866943 7.741630 14.255219 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688572 38 H 11.180098 10.537787 9.466532 4.064178 5.617172 39 H 13.435876 12.586787 11.608299 5.807403 3.477006 40 H 12.605241 11.143435 10.553888 4.837749 3.484087 41 H 10.138134 8.736084 8.110933 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670598 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415612 4.629457 4.677441 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675862 4.728207 5.817857 24 C 8.984566 7.655015 5.721405 4.781718 5.731446 25 C 10.335469 9.078750 7.037483 6.144286 6.998139 26 C 11.466131 10.066721 8.153642 7.278970 8.208658 27 C 12.719255 11.384051 9.385836 8.532780 9.397473 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970557 10.979505 8.725731 7.905503 8.529462 30 C 10.633697 9.609293 7.388175 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203595 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231319 3.466334 3.773957 2.785536 2.171339 35 H 5.560196 6.352274 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460882 9.914791 8.191425 7.325390 8.349453 39 H 13.600376 12.179920 10.264079 9.420152 10.329767 40 H 12.338912 11.504146 9.175768 8.395574 8.896440 41 H 9.903625 9.042863 6.749710 5.919391 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066914 5.449586 4.267792 23 C 6.404383 7.597889 8.193763 7.742210 6.632964 24 C 6.512292 7.602095 7.967306 7.351427 6.275398 25 C 7.810480 8.811152 9.054554 8.380775 7.380132 26 C 8.933378 9.969992 10.305878 9.699077 8.690957 27 C 10.152234 11.125989 11.370055 10.721732 9.768525 28 C 10.383732 11.256240 11.329551 10.592245 9.718112 29 C 9.440804 10.249309 10.208750 9.403359 8.569495 30 C 8.119852 8.985997 9.014762 8.225623 7.324369 31 C 11.740392 12.564742 12.575983 11.820894 10.998222 32 H 4.669358 4.760287 4.955138 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855439 3.892404 2.678684 37 H 7.255206 8.452218 9.126567 8.746875 7.656166 38 H 8.979760 10.084581 10.558460 10.036306 8.987212 39 H 11.034451 12.032165 12.335939 11.728346 10.764692 40 H 9.852329 10.562916 10.381868 9.516254 8.771438 41 H 7.449212 8.247577 8.163874 7.304156 6.439721 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214307 6.551387 7.915672 35 H 6.000131 7.045749 9.116611 8.856423 9.879507 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168640 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114630 5.922913 7.112999 43 H 2.834315 3.580116 5.324618 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434864 13.667854 13.848537 12.817806 11.498622 33 H 9.651448 10.999979 11.537585 10.821921 9.449274 34 H 8.924807 10.199854 10.571807 9.741474 8.399778 35 H 11.126942 12.143296 12.047520 10.909875 9.772588 36 H 6.239836 7.305650 7.291440 6.199182 4.905415 37 H 2.879744 4.209580 5.252775 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309899 9.456469 9.568444 8.553126 7.270723 43 H 7.830565 9.082658 9.447203 8.639385 7.314579 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955950 4.951196 3.554329 0.000000 35 H 13.249067 5.565056 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697561 7.382785 6.956958 10.032739 38 H 4.569308 12.464783 9.394205 8.842054 11.410178 39 H 2.663251 14.570157 11.730615 11.014732 13.110669 40 H 2.666898 13.131346 11.434332 10.253398 11.023406 41 H 4.587896 10.720744 8.992298 7.842392 8.908591 42 H 10.889336 4.572897 3.830743 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519825 6.306830 4.943204 4.287525 0.000000 41 H 4.093594 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474854 10.385121 8.891373 43 H 3.388164 6.151137 7.777168 9.899478 9.171075 41 42 43 41 H 0.000000 42 H 6.533129 0.000000 43 H 6.798391 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144132807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791544880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1179 650. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.81D-09 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000595 -0.000000046 -0.000000130 2 9 -0.000000685 0.000000961 0.000000244 3 9 0.000000506 -0.000000215 -0.000000011 4 8 -0.000000711 -0.000000107 -0.000000144 5 1 -0.000000799 0.000000179 -0.000000052 6 7 -0.000001048 -0.000000572 -0.000000360 7 7 -0.000000267 -0.000000600 -0.000000272 8 7 -0.000000536 -0.000000636 -0.000000345 9 7 0.000000252 -0.000000020 -0.000000027 10 7 0.000001504 0.000000309 0.000000333 11 6 -0.000000608 -0.000000559 -0.000000279 12 6 -0.000000890 -0.000000603 -0.000000337 13 6 -0.000000272 -0.000000608 -0.000000249 14 6 -0.000000264 -0.000000166 -0.000000094 15 6 -0.000000181 0.000000146 0.000000038 16 6 -0.000000472 0.000000439 0.000000091 17 6 -0.000000360 0.000000671 0.000000209 18 6 0.000000077 0.000000738 0.000000275 19 6 0.000000359 0.000000403 0.000000219 20 6 0.000000271 0.000000159 0.000000097 21 6 0.000000008 -0.000000123 -0.000000082 22 6 -0.000000077 -0.000000037 -0.000000011 23 6 -0.000000353 0.000000000 -0.000000063 24 6 0.000000082 0.000000034 0.000000072 25 6 0.000000374 0.000000101 0.000000084 26 6 0.000000234 0.000000092 0.000000084 27 6 0.000000511 0.000000184 0.000000140 28 6 0.000000969 0.000000198 0.000000203 29 6 0.000001121 0.000000180 0.000000255 30 6 0.000000824 0.000000146 0.000000186 31 6 0.000001269 0.000000246 0.000000253 32 1 -0.000000558 -0.000000563 -0.000000286 33 1 -0.000001165 -0.000000592 -0.000000392 34 1 -0.000000821 0.000000427 0.000000046 35 1 0.000000119 0.000000963 0.000000372 36 1 0.000000368 -0.000000152 0.000000004 37 1 -0.000000567 0.000000021 -0.000000063 38 1 -0.000000112 0.000000048 0.000000006 39 1 0.000000408 0.000000156 0.000000113 40 1 0.000001462 0.000000222 0.000000294 41 1 0.000000942 0.000000126 0.000000188 42 1 0.000000073 -0.000000722 -0.000000251 43 1 -0.000000393 -0.000000828 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000475 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 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 70 DE= 4.77D-11 DEPred=-3.90D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00088 0.00398 0.00595 0.00729 0.01181 Eigenvalues --- 0.01218 0.01525 0.01608 0.01678 0.01841 Eigenvalues --- 0.01877 0.01908 0.02078 0.02115 0.02120 Eigenvalues --- 0.02126 0.02132 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02258 0.02302 Eigenvalues --- 0.02354 0.02376 0.02429 0.02477 0.02539 Eigenvalues --- 0.02577 0.02669 0.03662 0.04323 0.05510 Eigenvalues --- 0.05604 0.06294 0.06353 0.07020 0.07709 Eigenvalues --- 0.08078 0.08303 0.09263 0.12800 0.13325 Eigenvalues --- 0.15375 0.15751 0.15857 0.15961 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16282 0.16815 0.20693 0.21742 0.22050 Eigenvalues --- 0.22743 0.22975 0.23379 0.23622 0.23870 Eigenvalues --- 0.23958 0.24461 0.24820 0.24917 0.25014 Eigenvalues --- 0.25266 0.25405 0.25859 0.26279 0.26771 Eigenvalues --- 0.27742 0.30504 0.32889 0.34235 0.34704 Eigenvalues --- 0.34944 0.35491 0.35516 0.35799 0.35873 Eigenvalues --- 0.35924 0.35940 0.35978 0.36102 0.36293 Eigenvalues --- 0.36370 0.36492 0.36999 0.38425 0.40221 Eigenvalues --- 0.40921 0.41448 0.42063 0.42584 0.43020 Eigenvalues --- 0.43847 0.44781 0.45430 0.46165 0.46383 Eigenvalues --- 0.47232 0.47288 0.47399 0.48349 0.49290 Eigenvalues --- 0.50556 0.51786 0.52304 0.52689 0.53604 Eigenvalues --- 0.53733 0.54583 0.55446 0.56832 0.60260 Eigenvalues --- 0.61962 0.68163 1.28962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.97131670D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.77559130D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91416 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 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0.00000 -0.00000 -0.00000 0.00831 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 0.00000 0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03779 D45 0.08902 -0.00000 0.00000 -0.00000 -0.00000 0.08902 D46 -3.02796 -0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 -0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20872 -0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 -0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 -0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 0.00000 0.00000 0.00000 0.00000 0.05203 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 -0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05518 -0.00000 0.00000 -0.00003 -0.00003 -3.05521 D80 0.08598 -0.00000 0.00000 -0.00003 -0.00003 0.08595 D81 0.09921 -0.00000 0.00000 -0.00003 -0.00003 0.09917 D82 -3.04282 -0.00000 0.00000 -0.00003 -0.00003 -3.04285 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.143272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229535 5.328495 7.763833 2 9 0 -0.197828 7.355228 1.466904 3 9 0 3.059951 10.104032 4.835242 4 8 0 2.796904 5.893055 5.092815 5 1 0 1.849059 5.717085 5.063911 6 7 0 4.816672 6.251640 1.482631 7 7 0 4.790274 8.247133 2.541869 8 7 0 4.713040 7.232804 3.431501 9 7 0 1.925696 7.700853 8.772244 10 7 0 -0.170289 9.202915 15.904720 11 6 0 4.854872 7.605715 1.393745 12 6 0 4.716547 6.055248 2.779319 13 6 0 4.480673 7.502129 4.824285 14 6 0 2.996154 7.285831 5.186105 15 6 0 2.089118 8.057258 4.171784 16 6 0 1.295019 7.348525 3.271153 17 6 0 0.562164 8.047804 2.329091 18 6 0 0.533555 9.442840 2.311032 19 6 0 1.361793 10.105879 3.179707 20 6 0 2.146560 9.442786 4.069954 21 6 0 2.645194 7.810113 6.511781 22 6 0 2.261038 7.093778 7.631286 23 6 0 1.761914 5.489021 9.381826 24 6 0 1.653999 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073369 6.442487 12.155689 27 6 0 0.703898 6.924035 13.397257 28 6 0 0.521513 8.297123 13.582489 29 6 0 0.714232 9.178110 12.514752 30 6 0 1.083335 8.686675 11.277189 31 6 0 0.139711 8.798051 14.864290 32 1 0 4.938613 8.132768 0.458305 33 1 0 4.646408 5.110378 3.289490 34 1 0 1.287031 6.270073 3.235119 35 1 0 -0.182620 9.943206 1.668752 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578547 4.616984 9.986528 38 1 0 1.218481 5.378686 12.031839 39 1 0 0.557711 6.246521 14.225636 40 1 0 0.572877 10.238831 12.662276 41 1 0 1.235087 9.356942 10.444270 42 1 0 4.766970 8.530571 5.010632 43 1 0 5.078320 6.830248 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046350 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134527 5.400647 4.152286 4.681671 7 N 6.507283 5.179981 3.420767 4.002815 4.627373 8 N 5.344463 5.290676 3.598213 2.868182 3.628299 9 N 2.595630 7.615564 4.749925 4.191102 4.206298 10 N 9.329755 14.555591 11.566322 11.690025 11.565117 11 C 7.256455 5.059435 4.615975 4.566351 5.106070 12 C 5.617720 5.250092 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486471 17 C 6.301681 1.341870 4.092409 4.156342 3.816751 18 C 7.038268 2.367615 3.632009 5.045992 4.815615 19 C 6.677618 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641836 4.185422 2.858797 2.942181 23 C 1.691845 8.364765 6.607166 4.430582 4.324812 24 C 2.555267 8.506508 6.074565 4.887739 4.821972 25 C 3.985263 9.725375 7.072181 6.342841 6.253404 26 C 4.676120 10.802738 8.422728 7.290859 7.170859 27 C 6.050520 11.972150 9.432469 8.625969 8.497811 28 C 6.751803 12.173414 9.285629 9.112162 8.999175 29 C 6.299755 11.234309 8.082982 8.379395 8.293465 30 C 4.993477 9.982776 6.885825 6.999079 6.928897 31 C 8.174453 13.479081 10.526879 10.534770 10.414492 32 H 8.280928 5.291962 5.154884 5.575116 6.049171 33 H 5.090048 5.641613 5.462854 2.699117 3.367763 34 H 4.720607 2.551265 4.516955 2.423406 1.991520 35 H 8.016486 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123458 7.670593 5.202035 5.051293 38 H 4.386414 10.841149 8.804028 7.134847 7.004582 39 H 6.737409 12.829081 10.455673 9.409960 9.267421 40 H 7.130965 11.586436 8.213779 9.007152 8.933643 41 H 4.939844 9.308770 5.945541 6.563219 6.524859 42 H 4.926660 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617138 12.003301 16 C 4.099269 3.681868 3.423736 5.548324 12.852739 17 C 4.695054 4.238150 4.371418 6.594985 13.644357 18 C 5.405099 4.427488 4.858786 6.835191 13.614012 19 C 5.447147 3.951740 4.421404 6.113805 12.848680 20 C 4.899709 3.279306 3.446514 5.019427 12.061800 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877472 23 C 8.503552 7.972649 6.867043 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374862 26 C 11.312069 10.464112 9.485950 3.709129 4.818909 27 C 12.622414 11.674267 10.746388 4.846337 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128559 10.813844 10.113364 4.201940 3.503552 30 C 10.761067 9.499494 8.766032 2.820667 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110048 34 H 3.940802 4.081920 3.564120 5.754544 13.086028 35 H 6.217332 5.326224 5.866945 7.741624 14.255208 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688575 38 H 11.180108 10.537799 9.466547 4.064181 5.617171 39 H 13.435883 12.586797 11.608310 5.807405 3.477006 40 H 12.605235 11.143425 10.553878 4.837747 3.484087 41 H 10.138127 8.736072 8.110921 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670601 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415615 4.629458 4.677442 3.829810 2.393157 18 C 4.784373 5.403008 5.065820 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774730 5.536213 3.601775 2.560506 3.595275 23 C 8.823616 7.255588 5.675863 4.728207 5.817854 24 C 8.984567 7.655017 5.721407 4.781718 5.731444 25 C 10.335470 9.078752 7.037485 6.144286 6.998136 26 C 11.466137 10.066728 8.153652 7.278971 8.208651 27 C 12.719260 11.384057 9.385844 8.532781 9.397467 28 C 12.954594 11.803931 9.644329 8.811686 9.543389 29 C 11.970552 10.979502 8.725725 7.905502 8.529463 30 C 10.633693 9.609289 7.388168 6.536248 7.203786 31 C 14.321661 13.210485 11.014766 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587499 5.672426 6.775500 38 H 11.460892 9.914804 8.191443 7.325394 8.349444 39 H 13.600383 12.179930 10.264092 9.420154 10.329759 40 H 12.338904 11.504139 9.175756 8.395571 8.896443 41 H 9.903617 9.042855 6.749695 5.919388 6.462401 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473126 5.648860 6.066910 5.449583 4.267790 23 C 6.404379 7.597884 8.193758 7.742206 6.632962 24 C 6.512287 7.602090 7.967300 7.351423 6.275396 25 C 7.810476 8.811146 9.054547 8.380770 7.380129 26 C 8.933365 9.969975 10.305862 9.699066 8.690951 27 C 10.152222 11.125972 11.370039 10.721721 9.768519 28 C 10.383727 11.256233 11.329543 10.592239 9.718108 29 C 9.440807 10.249313 10.208753 9.403359 8.569494 30 C 8.119856 8.986002 9.014766 8.225624 7.324369 31 C 11.740387 12.564735 12.575975 11.820887 10.998218 32 H 4.669360 4.760289 4.955141 4.908445 4.749286 33 H 4.030068 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678683 37 H 7.255203 8.452213 9.126562 8.746872 7.656164 38 H 8.979741 10.084556 10.558436 10.036291 8.987205 39 H 11.034435 12.032142 12.335916 11.728331 10.764685 40 H 9.852337 10.562927 10.381878 9.516259 8.771440 41 H 7.449224 8.247594 8.163889 7.304166 6.439724 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951994 3.747578 2.414447 30 C 5.090862 4.149326 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336203 6.751313 7.325951 8.775357 34 H 3.866891 4.577496 6.214303 6.551383 7.915667 35 H 6.000129 7.045745 9.116604 8.856416 9.879498 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198257 4.836665 2.707410 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929773 6.168639 5.893713 4.613159 3.395267 41 H 4.454834 3.753314 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922916 7.113002 43 H 2.834316 3.580118 5.324621 5.508319 6.828131 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434868 13.667857 13.848537 12.817802 11.498618 33 H 9.651456 10.999986 11.537587 10.821918 9.449271 34 H 8.924794 10.199842 10.571803 9.741477 8.399782 35 H 11.126921 12.143275 12.047510 10.909878 9.772592 36 H 6.239839 7.305652 7.291439 6.199178 4.905412 37 H 2.879743 4.209581 5.252778 5.286097 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309911 9.456480 9.568445 8.553118 7.270714 43 H 7.830581 9.082672 9.447207 8.639378 7.314570 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951199 3.554330 0.000000 35 H 13.249056 5.565060 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505905 5.824226 37 H 6.583626 10.697561 7.382786 6.956954 10.032733 38 H 4.569308 12.464792 9.394219 8.842034 11.410149 39 H 2.663251 14.570163 11.730625 11.014715 13.110641 40 H 2.666899 13.131338 11.434326 10.253406 11.023417 41 H 4.587896 10.720737 8.992291 7.842405 8.908608 42 H 10.889337 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592994 2.212043 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519820 6.306835 4.943204 4.287525 0.000000 41 H 4.093587 4.774379 4.283360 4.942903 2.477055 42 H 2.681770 7.088142 8.474875 10.385137 8.891357 43 H 3.388165 6.151139 7.777195 9.899499 9.171060 41 42 43 41 H 0.000000 42 H 6.533109 0.000000 43 H 6.798372 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145236678 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792648754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000029 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2589 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3213. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 1131. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000588 -0.000000066 -0.000000117 2 9 -0.000000684 0.000000976 0.000000257 3 9 0.000000550 -0.000000161 0.000000022 4 8 -0.000000752 -0.000000102 -0.000000150 5 1 -0.000000748 0.000000179 -0.000000052 6 7 -0.000000969 -0.000000575 -0.000000363 7 7 -0.000000322 -0.000000633 -0.000000251 8 7 -0.000000435 -0.000000604 -0.000000265 9 7 0.000000246 0.000000006 0.000000046 10 7 0.000001500 0.000000310 0.000000339 11 6 -0.000000624 -0.000000580 -0.000000319 12 6 -0.000001006 -0.000000576 -0.000000363 13 6 -0.000000243 -0.000000616 -0.000000281 14 6 -0.000000309 -0.000000188 -0.000000091 15 6 -0.000000170 0.000000183 -0.000000010 16 6 -0.000000473 0.000000422 0.000000110 17 6 -0.000000381 0.000000730 0.000000195 18 6 0.000000037 0.000000698 0.000000267 19 6 0.000000352 0.000000395 0.000000193 20 6 0.000000239 0.000000102 0.000000085 21 6 0.000000035 -0.000000137 0.000000003 22 6 -0.000000064 -0.000000065 -0.000000074 23 6 -0.000000383 -0.000000016 -0.000000032 24 6 0.000000086 0.000000053 -0.000000017 25 6 0.000000390 0.000000083 0.000000097 26 6 0.000000231 0.000000088 0.000000088 27 6 0.000000525 0.000000170 0.000000145 28 6 0.000000953 0.000000221 0.000000249 29 6 0.000001102 0.000000174 0.000000252 30 6 0.000000825 0.000000149 0.000000168 31 6 0.000001278 0.000000245 0.000000244 32 1 -0.000000554 -0.000000556 -0.000000287 33 1 -0.000001165 -0.000000600 -0.000000392 34 1 -0.000000812 0.000000448 0.000000027 35 1 0.000000152 0.000000948 0.000000368 36 1 0.000000369 -0.000000152 -0.000000002 37 1 -0.000000572 0.000000032 -0.000000057 38 1 -0.000000093 0.000000052 -0.000000001 39 1 0.000000411 0.000000165 0.000000113 40 1 0.000001456 0.000000221 0.000000295 41 1 0.000000937 0.000000121 0.000000173 42 1 0.000000077 -0.000000720 -0.000000250 43 1 -0.000000406 -0.000000824 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000011 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 71 DE= -1.18D-11 DEPred=-2.14D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00094 0.00389 0.00595 0.00728 0.01180 Eigenvalues --- 0.01217 0.01525 0.01607 0.01678 0.01841 Eigenvalues --- 0.01877 0.01907 0.02078 0.02115 0.02120 Eigenvalues --- 0.02126 0.02130 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02258 0.02302 Eigenvalues --- 0.02354 0.02373 0.02428 0.02478 0.02539 Eigenvalues --- 0.02577 0.02669 0.03662 0.04321 0.05510 Eigenvalues --- 0.05603 0.06287 0.06344 0.07016 0.07705 Eigenvalues --- 0.08077 0.08302 0.09261 0.12798 0.13325 Eigenvalues --- 0.15363 0.15750 0.15856 0.15958 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16269 0.16810 0.20680 0.21722 0.22048 Eigenvalues --- 0.22739 0.22975 0.23376 0.23622 0.23871 Eigenvalues --- 0.23954 0.24458 0.24819 0.24918 0.25014 Eigenvalues --- 0.25261 0.25405 0.25859 0.26278 0.26778 Eigenvalues --- 0.27742 0.30498 0.32888 0.34230 0.34704 Eigenvalues --- 0.34944 0.35491 0.35515 0.35799 0.35872 Eigenvalues --- 0.35924 0.35940 0.35978 0.36102 0.36292 Eigenvalues --- 0.36363 0.36489 0.36988 0.38424 0.40211 Eigenvalues --- 0.40919 0.41448 0.42056 0.42579 0.43017 Eigenvalues --- 0.43840 0.44779 0.45423 0.46165 0.46379 Eigenvalues --- 0.47231 0.47286 0.47399 0.48350 0.49285 Eigenvalues --- 0.50541 0.51779 0.52306 0.52688 0.53591 Eigenvalues --- 0.53725 0.54582 0.55449 0.56830 0.60276 Eigenvalues --- 0.61985 0.68148 1.28963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.91001571D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.43865885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 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-3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05521 0.00000 0.00000 0.00003 0.00003 -3.05519 D80 0.08595 0.00000 0.00000 0.00003 0.00003 0.08597 D81 0.09917 0.00000 0.00000 0.00003 0.00003 0.09920 D82 -3.04285 0.00000 0.00000 0.00003 0.00003 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.513511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229526 5.328495 7.763831 2 9 0 -0.197825 7.355240 1.466899 3 9 0 3.059958 10.104031 4.835245 4 8 0 2.796896 5.893055 5.092814 5 1 0 1.849051 5.717088 5.063908 6 7 0 4.816670 6.251635 1.482633 7 7 0 4.790276 8.247127 2.541872 8 7 0 4.713039 7.232799 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170286 9.202913 15.904722 11 6 0 4.854874 7.605710 1.393747 12 6 0 4.716542 6.055242 2.779320 13 6 0 4.480671 7.502123 4.824286 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348531 3.271150 17 6 0 0.562169 8.047813 2.329087 18 6 0 0.533565 9.442850 2.311029 19 6 0 1.361803 10.105885 3.179705 20 6 0 2.146566 9.442789 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761907 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073396 6.442489 12.155696 27 6 0 0.703926 6.924037 13.397265 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714206 9.178107 12.514747 30 6 0 1.083308 8.686672 11.277183 31 6 0 0.139713 8.798049 14.864291 32 1 0 4.938617 8.132762 0.458307 33 1 0 4.646400 5.110372 3.289491 34 1 0 1.287028 6.270080 3.235115 35 1 0 -0.182607 9.943218 1.668747 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578534 4.616985 9.986526 38 1 0 1.218532 5.378691 12.031852 39 1 0 0.557761 6.246525 14.225650 40 1 0 0.572830 10.238826 12.662265 41 1 0 1.235040 9.356938 10.444259 42 1 0 4.766972 8.530565 5.010634 43 1 0 5.078315 6.830240 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152286 4.681671 7 N 6.507282 5.179979 3.420768 4.002815 4.627372 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749925 4.191102 4.206300 10 N 9.329755 14.555597 11.566323 11.690025 11.565118 11 C 7.256454 5.059432 4.615977 4.566350 5.106070 12 C 5.617719 5.250090 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942182 23 C 1.691845 8.364770 6.607166 4.430582 4.324813 24 C 2.555267 8.506513 6.074564 4.887739 4.821973 25 C 3.985263 9.725381 7.072181 6.342841 6.253405 26 C 4.676120 10.802755 8.422726 7.290859 7.170865 27 C 6.050520 11.972165 9.432467 8.625970 8.497816 28 C 6.751803 12.173420 9.285629 9.112162 8.999176 29 C 6.299755 11.234304 8.082985 8.379394 8.293463 30 C 4.993477 9.982770 6.885827 6.999078 6.928894 31 C 8.174452 13.479086 10.526880 10.534770 10.414493 32 H 8.280928 5.291959 5.154886 5.575115 6.049171 33 H 5.090047 5.641612 5.462855 2.699117 3.367762 34 H 4.720609 2.551265 4.516955 2.423405 1.991520 35 H 8.016489 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202036 5.051295 38 H 4.386414 10.841174 8.804024 7.134847 7.004591 39 H 6.737409 12.829103 10.455671 9.409960 9.267429 40 H 7.130964 11.586424 8.213783 9.007152 8.933638 41 H 4.939843 9.308753 5.945545 6.563219 6.524852 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852743 17 C 4.695053 4.238148 4.371417 6.594988 13.644362 18 C 5.405098 4.427486 4.858785 6.835195 13.614017 19 C 5.447147 3.951739 4.421403 6.113808 12.848685 20 C 4.899710 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034088 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312064 10.464107 9.485944 3.709128 4.818909 27 C 12.622411 11.674262 10.746382 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128561 10.813848 10.113368 4.201941 3.503552 30 C 10.761069 9.499499 8.766036 2.820668 4.822045 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081917 3.564119 5.754547 13.086032 35 H 6.217330 5.326222 5.866944 7.741629 14.255216 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180101 10.537789 9.466535 4.064179 5.617172 39 H 13.435878 12.586789 11.608302 5.807404 3.477006 40 H 12.605240 11.143433 10.553886 4.837749 3.484087 41 H 10.138132 8.736081 8.110930 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670598 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677441 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417827 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675862 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731446 25 C 10.335470 9.078751 7.037483 6.144286 6.998138 26 C 11.466133 10.066722 8.153644 7.278970 8.208657 27 C 12.719257 11.384053 9.385838 8.532780 9.397472 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970556 10.979505 8.725730 7.905503 8.529462 30 C 10.633696 9.609292 7.388173 6.536249 7.203785 31 C 14.321661 13.210484 11.014765 10.203594 10.893975 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785536 2.171339 35 H 5.560197 6.352274 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460884 9.914794 8.191429 7.325391 8.349451 39 H 13.600378 12.179922 10.264082 9.420152 10.329765 40 H 12.338910 11.504144 9.175766 8.395573 8.896440 41 H 9.903624 9.042861 6.749707 5.919390 6.462396 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648862 6.066913 5.449585 4.267791 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512291 7.602094 7.967305 7.351426 6.275397 25 C 7.810479 8.811151 9.054552 8.380774 7.380131 26 C 8.933375 9.969988 10.305875 9.699075 8.690956 27 C 10.152231 11.125985 11.370052 10.721730 9.768523 28 C 10.383731 11.256238 11.329548 10.592244 9.718111 29 C 9.440804 10.249310 10.208750 9.403359 8.569494 30 C 8.119853 8.985998 9.014762 8.225623 7.324368 31 C 11.740390 12.564740 12.575981 11.820892 10.998221 32 H 4.669358 4.760287 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855439 3.892404 2.678684 37 H 7.255206 8.452217 9.126565 8.746874 7.656166 38 H 8.979756 10.084576 10.558454 10.036303 8.987210 39 H 11.034448 12.032160 12.335934 11.728343 10.764690 40 H 9.852330 10.562918 10.381870 9.516254 8.771438 41 H 7.449214 8.247580 8.163876 7.304158 6.439721 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090864 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866892 4.577498 6.214306 6.551386 7.915671 35 H 6.000131 7.045748 9.116609 8.856421 9.879505 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707411 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454838 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508316 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817805 11.498622 33 H 9.651450 10.999981 11.537586 10.821921 9.449274 34 H 8.924804 10.199851 10.571806 9.741474 8.399778 35 H 11.126938 12.143291 12.047518 10.909875 9.772588 36 H 6.239836 7.305651 7.291440 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309902 9.456472 9.568444 8.553124 7.270721 43 H 7.830569 9.082662 9.447204 8.639384 7.314577 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951197 3.554329 0.000000 35 H 13.249064 5.565057 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697561 7.382785 6.956957 10.032738 38 H 4.569308 12.464785 9.394208 8.842050 11.410172 39 H 2.663251 14.570158 11.730617 11.014728 13.110663 40 H 2.666898 13.131344 11.434331 10.253399 11.023407 41 H 4.587896 10.720742 8.992297 7.842394 8.908594 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822104 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592989 2.212047 0.000000 39 H 8.304559 4.654841 2.450001 0.000000 40 H 6.519824 6.306831 4.943204 4.287525 0.000000 41 H 4.093593 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474859 10.385124 8.891369 43 H 3.388164 6.151138 7.777174 9.899483 9.171072 41 42 43 41 H 0.000000 42 H 6.533125 0.000000 43 H 6.798388 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144481647 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791893718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1923. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3186 991. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000053 -0.000000108 2 9 -0.000000682 0.000000964 0.000000251 3 9 0.000000551 -0.000000182 0.000000024 4 8 -0.000000700 -0.000000109 -0.000000137 5 1 -0.000000809 0.000000175 -0.000000049 6 7 -0.000001081 -0.000000562 -0.000000360 7 7 -0.000000239 -0.000000594 -0.000000274 8 7 -0.000000571 -0.000000625 -0.000000338 9 7 0.000000241 -0.000000025 0.000000017 10 7 0.000001505 0.000000308 0.000000331 11 6 -0.000000604 -0.000000569 -0.000000283 12 6 -0.000000840 -0.000000617 -0.000000344 13 6 -0.000000289 -0.000000615 -0.000000254 14 6 -0.000000266 -0.000000163 -0.000000111 15 6 -0.000000155 0.000000102 0.000000062 16 6 -0.000000486 0.000000427 0.000000075 17 6 -0.000000365 0.000000698 0.000000202 18 6 0.000000067 0.000000723 0.000000273 19 6 0.000000331 0.000000426 0.000000186 20 6 0.000000247 0.000000150 0.000000078 21 6 0.000000018 -0.000000134 -0.000000084 22 6 -0.000000081 -0.000000060 0.000000009 23 6 -0.000000355 0.000000018 -0.000000058 24 6 0.000000086 0.000000018 0.000000037 25 6 0.000000377 0.000000086 0.000000089 26 6 0.000000237 0.000000092 0.000000058 27 6 0.000000520 0.000000136 0.000000121 28 6 0.000000969 0.000000194 0.000000204 29 6 0.000001129 0.000000204 0.000000222 30 6 0.000000833 0.000000130 0.000000165 31 6 0.000001251 0.000000271 0.000000313 32 1 -0.000000559 -0.000000561 -0.000000285 33 1 -0.000001164 -0.000000598 -0.000000391 34 1 -0.000000821 0.000000430 0.000000043 35 1 0.000000129 0.000000957 0.000000376 36 1 0.000000365 -0.000000132 0.000000005 37 1 -0.000000562 0.000000051 -0.000000080 38 1 -0.000000114 0.000000065 0.000000008 39 1 0.000000403 0.000000155 0.000000123 40 1 0.000001460 0.000000235 0.000000300 41 1 0.000000942 0.000000125 0.000000192 42 1 0.000000076 -0.000000709 -0.000000249 43 1 -0.000000391 -0.000000831 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000475 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 0.000000012 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 72 DE= -4.64D-11 DEPred=-1.51D-12 R= 3.06D+01 Trust test= 3.06D+01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00083 0.00399 0.00595 0.00731 0.01181 Eigenvalues --- 0.01217 0.01526 0.01608 0.01678 0.01841 Eigenvalues --- 0.01877 0.01910 0.02078 0.02116 0.02120 Eigenvalues --- 0.02126 0.02133 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02234 0.02254 0.02258 0.02303 Eigenvalues --- 0.02354 0.02379 0.02428 0.02477 0.02540 Eigenvalues --- 0.02577 0.02670 0.03665 0.04337 0.05510 Eigenvalues --- 0.05604 0.06297 0.06359 0.07024 0.07709 Eigenvalues --- 0.08079 0.08302 0.09260 0.12799 0.13325 Eigenvalues --- 0.15377 0.15752 0.15857 0.15961 0.15977 Eigenvalues --- 0.16000 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16283 0.16819 0.20704 0.21744 0.22050 Eigenvalues --- 0.22742 0.22975 0.23381 0.23622 0.23872 Eigenvalues --- 0.23963 0.24459 0.24819 0.24918 0.25013 Eigenvalues --- 0.25264 0.25414 0.25860 0.26285 0.26787 Eigenvalues --- 0.27743 0.30515 0.32890 0.34229 0.34709 Eigenvalues --- 0.34944 0.35491 0.35514 0.35798 0.35872 Eigenvalues --- 0.35924 0.35940 0.35978 0.36102 0.36297 Eigenvalues --- 0.36360 0.36488 0.36995 0.38425 0.40225 Eigenvalues --- 0.40931 0.41453 0.42063 0.42583 0.43018 Eigenvalues --- 0.43842 0.44785 0.45425 0.46165 0.46374 Eigenvalues --- 0.47232 0.47290 0.47400 0.48361 0.49288 Eigenvalues --- 0.50545 0.51783 0.52309 0.52689 0.53604 Eigenvalues --- 0.53738 0.54585 0.55452 0.56829 0.60289 Eigenvalues --- 0.62004 0.68166 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.16379399D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.32096985D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 -0.00000 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0.00831 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 0.00000 0.00000 0.00000 0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03779 D45 0.08902 -0.00000 0.00000 -0.00000 -0.00000 0.08902 D46 -3.02796 -0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 -0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20871 -0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 -0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 -0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 -0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 -0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 0.00000 0.00000 0.00000 0.00000 0.05203 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 -0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D79 -3.05519 -0.00000 0.00000 -0.00004 -0.00004 -3.05523 D80 0.08597 -0.00000 0.00000 -0.00004 -0.00004 0.08593 D81 0.09920 -0.00000 0.00000 -0.00004 -0.00004 0.09916 D82 -3.04282 -0.00000 0.00000 -0.00004 -0.00004 -3.04287 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01110 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.625376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229541 5.328495 7.763833 2 9 0 -0.197830 7.355220 1.466907 3 9 0 3.059946 10.104032 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717083 5.063912 6 7 0 4.816674 6.251644 1.482630 7 7 0 4.790272 8.247137 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925696 7.700852 8.772244 10 7 0 -0.170291 9.202916 15.904719 11 6 0 4.854871 7.605719 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186105 15 6 0 2.089118 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271155 17 6 0 0.562161 8.047798 2.329093 18 6 0 0.533549 9.442834 2.311034 19 6 0 1.361786 10.105875 3.179708 20 6 0 2.146556 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761919 5.489021 9.381826 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073350 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714250 9.178112 12.514756 30 6 0 1.083353 8.686676 11.277193 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938609 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289489 34 1 0 1.287033 6.270069 3.235121 35 1 0 -0.182629 9.943197 1.668756 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578554 4.616984 9.986529 38 1 0 1.218446 5.378683 12.031831 39 1 0 0.557676 6.246519 14.225628 40 1 0 0.572909 10.238835 12.662283 41 1 0 1.235120 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400647 4.152286 4.681671 7 N 6.507283 5.179983 3.420766 4.002816 4.627373 8 N 5.344464 5.290677 3.598213 2.868182 3.628299 9 N 2.595629 7.615561 4.749925 4.191102 4.206298 10 N 9.329756 14.555588 11.566321 11.690025 11.565116 11 C 7.256455 5.059436 4.615975 4.566351 5.106070 12 C 5.617721 5.250093 4.833609 3.010582 3.681875 13 C 4.293396 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486471 17 C 6.301679 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844318 4.800955 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942180 23 C 1.691845 8.364762 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887739 4.821971 25 C 3.985263 9.725372 7.072181 6.342841 6.253403 26 C 4.676120 10.802728 8.422730 7.290859 7.170855 27 C 6.050520 11.972140 9.432469 8.625969 8.497808 28 C 6.751804 12.173410 9.285628 9.112162 8.999174 29 C 6.299756 11.234313 8.082980 8.379395 8.293467 30 C 4.993478 9.982780 6.885823 6.999079 6.928900 31 C 8.174453 13.479077 10.526878 10.534770 10.414492 32 H 8.280929 5.291964 5.154883 5.575116 6.049171 33 H 5.090049 5.641614 5.462854 2.699117 3.367763 34 H 4.720606 2.551265 4.516955 2.423406 1.991520 35 H 8.016484 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123455 7.670593 5.202035 5.051292 38 H 4.386415 10.841132 8.804031 7.134848 7.004576 39 H 6.737409 12.829066 10.455674 9.409960 9.267417 40 H 7.130965 11.586445 8.213775 9.007152 8.933647 41 H 4.939844 9.308782 5.945538 6.563220 6.524864 42 H 4.926661 6.211978 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160525 2.848281 4.617137 12.003299 16 C 4.099269 3.681869 3.423736 5.548322 12.852737 17 C 4.695055 4.238151 4.371419 6.594983 13.644354 18 C 5.405100 4.427490 4.858786 6.835189 13.614008 19 C 5.447148 3.951741 4.421404 6.113804 12.848677 20 C 4.899709 3.279307 3.446514 5.019426 12.061798 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799089 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674270 10.746392 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940803 4.081921 3.564121 5.754543 13.086027 35 H 6.217334 5.326226 5.866946 7.741621 14.255203 36 H 6.175046 4.658259 4.147243 2.549403 9.696139 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180114 10.537806 9.466555 4.064183 5.617171 39 H 13.435887 12.586802 11.608316 5.807405 3.477006 40 H 12.605231 11.143419 10.553873 4.837746 3.484087 41 H 10.138123 8.736066 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032786 3.690708 3.547422 2.562193 1.394286 17 C 4.415616 4.629459 4.677442 3.829810 2.393157 18 C 4.784374 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615337 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595274 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335471 9.078753 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278972 8.208648 27 C 12.719262 11.384061 9.385849 8.532782 9.397464 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979500 8.725721 7.905501 8.529463 30 C 10.633690 9.609287 7.388164 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466337 3.773958 2.785537 2.171339 35 H 5.560201 6.352277 6.136982 5.434889 3.870758 36 H 5.824838 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587500 5.672426 6.775499 38 H 11.460897 9.914811 8.191453 7.325396 8.349440 39 H 13.600387 12.179935 10.264099 9.420155 10.329755 40 H 12.338900 11.504135 9.175750 8.395569 8.896444 41 H 9.903612 9.042850 6.749687 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449582 4.267789 23 C 6.404377 7.597881 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967297 7.351421 6.275395 25 C 7.810474 8.811143 9.054543 8.380768 7.380128 26 C 8.933359 9.969966 10.305853 9.699060 8.690948 27 C 10.152216 11.125964 11.370030 10.721715 9.768516 28 C 10.383725 11.256230 11.329539 10.592236 9.718106 29 C 9.440809 10.249316 10.208754 9.403360 8.569494 30 C 8.119859 8.986005 9.014769 8.225625 7.324369 31 C 11.740385 12.564731 12.575971 11.820884 10.998216 32 H 4.669361 4.760291 4.955142 4.908446 4.749286 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255201 8.452211 9.126559 8.746870 7.656163 38 H 8.979731 10.084543 10.558423 10.036283 8.987201 39 H 11.034426 12.032130 12.335905 11.728323 10.764681 40 H 9.852342 10.562934 10.381883 9.516261 8.771440 41 H 7.449231 8.247603 8.163897 7.304171 6.439726 42 H 4.059245 5.010402 5.103125 4.174819 2.929771 43 H 4.390556 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270057 33 H 4.655812 5.336204 6.751314 7.325953 8.775359 34 H 3.866890 4.577495 6.214301 6.551382 7.915665 35 H 6.000128 7.045743 9.116600 8.856412 9.879494 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922917 7.113003 43 H 2.834317 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848536 12.817800 11.498616 33 H 9.651460 10.999990 11.537589 10.821917 9.449269 34 H 8.924787 10.199836 10.571801 9.741480 8.399785 35 H 11.126910 12.143264 12.047505 10.909880 9.772595 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568445 8.553113 7.270708 43 H 7.830590 9.082680 9.447208 8.639373 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955944 4.951200 3.554331 0.000000 35 H 13.249051 5.565062 7.021577 4.255030 0.000000 36 H 8.605681 6.627212 5.419553 4.505905 5.824225 37 H 6.583627 10.697561 7.382787 6.956952 10.032730 38 H 4.569308 12.464797 9.394226 8.842024 11.410133 39 H 2.663251 14.570166 11.730631 11.014706 13.110626 40 H 2.666899 13.131334 11.434322 10.253412 11.023424 41 H 4.587896 10.720732 8.992286 7.842412 8.908618 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822108 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681770 7.088142 8.474887 10.385145 8.891348 43 H 3.388165 6.151140 7.777210 9.899510 9.171051 41 42 43 41 H 0.000000 42 H 6.533098 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145349769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792761857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000038 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2048 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2767 96. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000571 -0.000000076 -0.000000133 2 9 -0.000000676 0.000000986 0.000000269 3 9 0.000000544 -0.000000163 0.000000019 4 8 -0.000000774 -0.000000112 -0.000000165 5 1 -0.000000727 0.000000188 -0.000000055 6 7 -0.000000905 -0.000000579 -0.000000348 7 7 -0.000000362 -0.000000623 -0.000000249 8 7 -0.000000369 -0.000000598 -0.000000241 9 7 0.000000242 0.000000001 0.000000082 10 7 0.000001496 0.000000312 0.000000345 11 6 -0.000000642 -0.000000591 -0.000000325 12 6 -0.000001096 -0.000000578 -0.000000384 13 6 -0.000000219 -0.000000613 -0.000000296 14 6 -0.000000330 -0.000000224 -0.000000083 15 6 -0.000000164 0.000000234 -0.000000035 16 6 -0.000000485 0.000000421 0.000000105 17 6 -0.000000390 0.000000731 0.000000191 18 6 0.000000031 0.000000688 0.000000260 19 6 0.000000376 0.000000357 0.000000220 20 6 0.000000236 0.000000109 0.000000078 21 6 0.000000043 -0.000000130 0.000000032 22 6 -0.000000065 -0.000000065 -0.000000108 23 6 -0.000000402 -0.000000005 -0.000000011 24 6 0.000000096 0.000000073 -0.000000041 25 6 0.000000393 0.000000077 0.000000097 26 6 0.000000231 0.000000104 0.000000091 27 6 0.000000529 0.000000167 0.000000146 28 6 0.000000952 0.000000224 0.000000247 29 6 0.000001098 0.000000169 0.000000246 30 6 0.000000819 0.000000141 0.000000173 31 6 0.000001284 0.000000242 0.000000236 32 1 -0.000000550 -0.000000553 -0.000000285 33 1 -0.000001166 -0.000000602 -0.000000390 34 1 -0.000000805 0.000000444 0.000000028 35 1 0.000000156 0.000000949 0.000000364 36 1 0.000000371 -0.000000149 -0.000000005 37 1 -0.000000578 0.000000024 -0.000000050 38 1 -0.000000087 0.000000047 -0.000000001 39 1 0.000000413 0.000000171 0.000000114 40 1 0.000001454 0.000000217 0.000000298 41 1 0.000000935 0.000000120 0.000000173 42 1 0.000000077 -0.000000714 -0.000000248 43 1 -0.000000411 -0.000000824 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000476 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 0.000000019 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 73 DE= 7.28D-12 DEPred=-3.63D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00096 0.00385 0.00594 0.00727 0.01179 Eigenvalues --- 0.01217 0.01525 0.01607 0.01678 0.01841 Eigenvalues --- 0.01877 0.01907 0.02078 0.02114 0.02120 Eigenvalues --- 0.02125 0.02129 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02258 0.02302 Eigenvalues --- 0.02354 0.02374 0.02428 0.02479 0.02540 Eigenvalues --- 0.02579 0.02671 0.03664 0.04330 0.05510 Eigenvalues --- 0.05603 0.06281 0.06341 0.07019 0.07704 Eigenvalues --- 0.08077 0.08302 0.09259 0.12797 0.13325 Eigenvalues --- 0.15359 0.15750 0.15856 0.15957 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16029 0.16127 Eigenvalues --- 0.16266 0.16813 0.20680 0.21710 0.22048 Eigenvalues --- 0.22736 0.22975 0.23375 0.23622 0.23871 Eigenvalues --- 0.23957 0.24454 0.24818 0.24919 0.25014 Eigenvalues --- 0.25258 0.25411 0.25859 0.26280 0.26790 Eigenvalues --- 0.27743 0.30500 0.32888 0.34226 0.34701 Eigenvalues --- 0.34943 0.35491 0.35515 0.35798 0.35872 Eigenvalues --- 0.35925 0.35939 0.35978 0.36101 0.36296 Eigenvalues --- 0.36354 0.36486 0.36980 0.38418 0.40206 Eigenvalues --- 0.40928 0.41451 0.42043 0.42580 0.43014 Eigenvalues --- 0.43838 0.44788 0.45417 0.46165 0.46375 Eigenvalues --- 0.47231 0.47287 0.47400 0.48358 0.49280 Eigenvalues --- 0.50538 0.51777 0.52308 0.52688 0.53583 Eigenvalues --- 0.53727 0.54586 0.55452 0.56829 0.60303 Eigenvalues --- 0.62031 0.68142 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.61375646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55830705D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00001 -0.00001 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00418 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 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-3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00685 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05523 0.00000 0.00000 0.00005 0.00005 -3.05518 D80 0.08593 0.00000 0.00000 0.00005 0.00005 0.08598 D81 0.09916 0.00000 0.00000 0.00005 0.00005 0.09921 D82 -3.04287 0.00000 0.00000 0.00005 0.00005 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.473323D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229524 5.328495 7.763831 2 9 0 -0.197823 7.355243 1.466897 3 9 0 3.059958 10.104031 4.835245 4 8 0 2.796894 5.893055 5.092814 5 1 0 1.849049 5.717089 5.063908 6 7 0 4.816670 6.251633 1.482633 7 7 0 4.790277 8.247126 2.541872 8 7 0 4.713038 7.232797 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202913 15.904723 11 6 0 4.854875 7.605708 1.393748 12 6 0 4.716541 6.055241 2.779320 13 6 0 4.480670 7.502122 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348532 3.271149 17 6 0 0.562170 8.047815 2.329085 18 6 0 0.533567 9.442851 2.311028 19 6 0 1.361805 10.105886 3.179705 20 6 0 2.146567 9.442789 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261034 7.093777 7.631286 23 6 0 1.761905 5.489021 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073402 6.442489 12.155698 27 6 0 0.703932 6.924037 13.397267 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714201 9.178106 12.514746 30 6 0 1.083303 8.686672 11.277182 31 6 0 0.139714 8.798049 14.864292 32 1 0 4.938619 8.132761 0.458308 33 1 0 4.646398 5.110371 3.289491 34 1 0 1.287028 6.270081 3.235114 35 1 0 -0.182604 9.943220 1.668745 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578531 4.616985 9.986526 38 1 0 1.218542 5.378692 12.031854 39 1 0 0.557772 6.246525 14.225653 40 1 0 0.572820 10.238825 12.662263 41 1 0 1.235030 9.356937 10.444257 42 1 0 4.766972 8.530563 5.010634 43 1 0 5.078314 6.830239 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152286 4.681671 7 N 6.507282 5.179978 3.420769 4.002815 4.627372 8 N 5.344462 5.290674 3.598215 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206300 10 N 9.329755 14.555599 11.566323 11.690025 11.565118 11 C 7.256454 5.059431 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010581 3.681874 13 C 4.293395 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596135 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185422 2.858797 2.942182 23 C 1.691845 8.364771 6.607166 4.430582 4.324814 24 C 2.555267 8.506514 6.074564 4.887739 4.821974 25 C 3.985263 9.725383 7.072181 6.342841 6.253406 26 C 4.676120 10.802759 8.422726 7.290859 7.170866 27 C 6.050520 11.972169 9.432467 8.625970 8.497817 28 C 6.751803 12.173422 9.285629 9.112162 8.999176 29 C 6.299755 11.234304 8.082985 8.379395 8.293462 30 C 4.993477 9.982769 6.885828 6.999078 6.928894 31 C 8.174452 13.479088 10.526880 10.534770 10.414494 32 H 8.280928 5.291959 5.154886 5.575115 6.049170 33 H 5.090046 5.641611 5.462855 2.699116 3.367762 34 H 4.720610 2.551265 4.516955 2.423405 1.991520 35 H 8.016490 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104537 2.212755 3.368135 3.628400 37 H 2.422893 9.123463 7.670593 5.202037 5.051295 38 H 4.386414 10.841179 8.804023 7.134847 7.004594 39 H 6.737409 12.829109 10.455670 9.409960 9.267430 40 H 7.130964 11.586422 8.213783 9.007152 8.933637 41 H 4.939843 9.308751 5.945546 6.563219 6.524850 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542730 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160523 2.848281 4.617140 12.003304 16 C 4.099267 3.681866 3.423734 5.548327 12.852744 17 C 4.695053 4.238147 4.371417 6.594989 13.644364 18 C 5.405098 4.427486 4.858785 6.835196 13.614020 19 C 5.447147 3.951739 4.421403 6.113809 12.848687 20 C 4.899710 3.279306 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312064 10.464106 9.485942 3.709128 4.818909 27 C 12.622410 11.674261 10.746381 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813849 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766037 2.820669 4.822046 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081917 3.564118 5.754548 13.086033 35 H 6.217330 5.326221 5.866943 7.741630 14.255219 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688572 38 H 11.180099 10.537787 9.466533 4.064179 5.617172 39 H 13.435877 12.586788 11.608300 5.807403 3.477006 40 H 12.605241 11.143434 10.553887 4.837749 3.484087 41 H 10.138133 8.736083 8.110932 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979554 43 H 4.005970 3.236946 2.078778 4.670598 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690705 3.547421 2.562193 1.394286 17 C 4.415612 4.629456 4.677441 3.829810 2.393157 18 C 4.784370 5.403006 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675862 4.728207 5.817857 24 C 8.984566 7.655015 5.721405 4.781718 5.731446 25 C 10.335469 9.078750 7.037483 6.144286 6.998139 26 C 11.466132 10.066721 8.153642 7.278970 8.208658 27 C 12.719256 11.384051 9.385836 8.532780 9.397473 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970556 10.979505 8.725731 7.905503 8.529462 30 C 10.633697 9.609292 7.388174 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203594 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231319 3.466333 3.773957 2.785536 2.171339 35 H 5.560196 6.352274 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460882 9.914792 8.191426 7.325391 8.349453 39 H 13.600377 12.179921 10.264080 9.420152 10.329767 40 H 12.338911 11.504145 9.175768 8.395573 8.896440 41 H 9.903625 9.042863 6.749710 5.919391 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066914 5.449586 4.267792 23 C 6.404383 7.597889 8.193763 7.742209 6.632964 24 C 6.512292 7.602095 7.967306 7.351427 6.275398 25 C 7.810480 8.811152 9.054554 8.380775 7.380132 26 C 8.933377 9.969992 10.305878 9.699077 8.690957 27 C 10.152233 11.125988 11.370055 10.721732 9.768524 28 C 10.383732 11.256240 11.329550 10.592245 9.718112 29 C 9.440804 10.249310 10.208751 9.403359 8.569495 30 C 8.119852 8.985997 9.014762 8.225623 7.324369 31 C 11.740392 12.564741 12.575983 11.820894 10.998222 32 H 4.669358 4.760287 4.955138 4.908444 4.749286 33 H 4.030066 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255206 8.452218 9.126567 8.746875 7.656166 38 H 8.979759 10.084581 10.558459 10.036306 8.987212 39 H 11.034451 12.032164 12.335938 11.728346 10.764692 40 H 9.852329 10.562916 10.381869 9.516254 8.771438 41 H 7.449212 8.247578 8.163874 7.304157 6.439721 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747578 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481393 7.726614 9.834125 9.943756 11.270056 33 H 4.655811 5.336201 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214307 6.551387 7.915672 35 H 6.000131 7.045749 9.116611 8.856423 9.879507 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707411 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.112999 43 H 2.834315 3.580116 5.324618 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434864 13.667854 13.848537 12.817806 11.498622 33 H 9.651448 10.999979 11.537585 10.821921 9.449274 34 H 8.924807 10.199854 10.571807 9.741474 8.399778 35 H 11.126942 12.143296 12.047520 10.909876 9.772589 36 H 6.239836 7.305650 7.291440 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309900 9.456470 9.568443 8.553126 7.270723 43 H 7.830566 9.082659 9.447203 8.639385 7.314578 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955950 4.951196 3.554328 0.000000 35 H 13.249067 5.565055 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697561 7.382785 6.956958 10.032739 38 H 4.569308 12.464784 9.394206 8.842053 11.410178 39 H 2.663251 14.570157 11.730615 11.014731 13.110669 40 H 2.666898 13.131345 11.434331 10.253398 11.023406 41 H 4.587896 10.720744 8.992298 7.842393 8.908592 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519825 6.306830 4.943204 4.287525 0.000000 41 H 4.093594 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474855 10.385122 8.891372 43 H 3.388164 6.151137 7.777169 9.899479 9.171074 41 42 43 41 H 0.000000 42 H 6.533128 0.000000 43 H 6.798391 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144298873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791710939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000043 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3186 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2812 1299. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000615 -0.000000037 -0.000000103 2 9 -0.000000691 0.000000953 0.000000236 3 9 0.000000542 -0.000000196 0.000000012 4 8 -0.000000692 -0.000000099 -0.000000119 5 1 -0.000000815 0.000000173 -0.000000047 6 7 -0.000001151 -0.000000555 -0.000000363 7 7 -0.000000192 -0.000000596 -0.000000273 8 7 -0.000000640 -0.000000635 -0.000000361 9 7 0.000000243 -0.000000014 -0.000000012 10 7 0.000001506 0.000000308 0.000000328 11 6 -0.000000589 -0.000000566 -0.000000282 12 6 -0.000000743 -0.000000621 -0.000000327 13 6 -0.000000310 -0.000000612 -0.000000243 14 6 -0.000000253 -0.000000156 -0.000000118 15 6 -0.000000173 0.000000097 0.000000073 16 6 -0.000000469 0.000000434 0.000000088 17 6 -0.000000355 0.000000678 0.000000210 18 6 0.000000073 0.000000740 0.000000272 19 6 0.000000339 0.000000445 0.000000193 20 6 0.000000249 0.000000143 0.000000087 21 6 0.000000011 -0.000000130 -0.000000111 22 6 -0.000000081 -0.000000067 0.000000019 23 6 -0.000000338 0.000000009 -0.000000073 24 6 0.000000077 -0.000000002 0.000000068 25 6 0.000000372 0.000000095 0.000000086 26 6 0.000000235 0.000000086 0.000000063 27 6 0.000000511 0.000000155 0.000000127 28 6 0.000000969 0.000000194 0.000000203 29 6 0.000001131 0.000000199 0.000000239 30 6 0.000000835 0.000000137 0.000000173 31 6 0.000001258 0.000000261 0.000000291 32 1 -0.000000563 -0.000000563 -0.000000285 33 1 -0.000001162 -0.000000592 -0.000000394 34 1 -0.000000826 0.000000433 0.000000040 35 1 0.000000118 0.000000961 0.000000376 36 1 0.000000368 -0.000000138 0.000000007 37 1 -0.000000559 0.000000050 -0.000000083 38 1 -0.000000121 0.000000064 0.000000009 39 1 0.000000402 0.000000153 0.000000118 40 1 0.000001464 0.000000232 0.000000297 41 1 0.000000944 0.000000128 0.000000192 42 1 0.000000074 -0.000000718 -0.000000251 43 1 -0.000000387 -0.000000830 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 74 DE= 9.55D-12 DEPred=-5.47D-12 R=-1.74D+00 Trust test=-1.74D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00078 0.00402 0.00595 0.00732 0.01182 Eigenvalues --- 0.01217 0.01526 0.01609 0.01677 0.01841 Eigenvalues --- 0.01877 0.01913 0.02078 0.02116 0.02120 Eigenvalues --- 0.02126 0.02135 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02235 0.02254 0.02258 0.02303 Eigenvalues --- 0.02355 0.02387 0.02428 0.02478 0.02540 Eigenvalues --- 0.02581 0.02671 0.03668 0.04352 0.05510 Eigenvalues --- 0.05605 0.06300 0.06367 0.07029 0.07711 Eigenvalues --- 0.08079 0.08302 0.09257 0.12799 0.13324 Eigenvalues --- 0.15381 0.15753 0.15858 0.15962 0.15977 Eigenvalues --- 0.16000 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16287 0.16824 0.20715 0.21749 0.22052 Eigenvalues --- 0.22743 0.22975 0.23384 0.23622 0.23873 Eigenvalues --- 0.23969 0.24457 0.24818 0.24918 0.25013 Eigenvalues --- 0.25263 0.25422 0.25860 0.26289 0.26804 Eigenvalues --- 0.27746 0.30533 0.32890 0.34226 0.34711 Eigenvalues --- 0.34944 0.35491 0.35513 0.35798 0.35873 Eigenvalues --- 0.35925 0.35939 0.35978 0.36101 0.36300 Eigenvalues --- 0.36355 0.36486 0.36993 0.38423 0.40241 Eigenvalues --- 0.40936 0.41457 0.42060 0.42583 0.43017 Eigenvalues --- 0.43843 0.44787 0.45422 0.46165 0.46375 Eigenvalues --- 0.47233 0.47294 0.47403 0.48373 0.49288 Eigenvalues --- 0.50540 0.51789 0.52309 0.52692 0.53608 Eigenvalues --- 0.53749 0.54586 0.55459 0.56829 0.60314 Eigenvalues --- 0.62054 0.68175 1.28970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.85426856D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.82290801D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 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0.00000 -0.00000 -0.00000 0.00831 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 0.00000 0.00000 -1.09468 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03780 D45 0.08902 -0.00000 0.00000 -0.00000 -0.00000 0.08902 D46 -3.02796 -0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 -0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 -0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20871 -0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 -0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 -0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 -0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 0.00000 0.00000 0.00000 0.00000 0.05203 D56 3.13374 0.00000 0.00000 0.00000 0.00000 3.13374 D57 -2.99061 0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00001 -0.00001 0.00685 D79 -3.05518 -0.00000 0.00000 -0.00007 -0.00007 -3.05525 D80 0.08598 -0.00000 0.00000 -0.00007 -0.00007 0.08591 D81 0.09921 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-0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.547969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229548 5.328495 7.763835 2 9 0 -0.197833 7.355209 1.466911 3 9 0 3.059940 10.104033 4.835239 4 8 0 2.796915 5.893055 5.092817 5 1 0 1.849071 5.717080 5.063914 6 7 0 4.816676 6.251649 1.482629 7 7 0 4.790269 8.247143 2.541867 8 7 0 4.713041 7.232814 3.431499 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170292 9.202918 15.904717 11 6 0 4.854870 7.605725 1.393743 12 6 0 4.716555 6.055257 2.779317 13 6 0 4.480675 7.502138 4.824283 14 6 0 2.996158 7.285832 5.186106 15 6 0 2.089116 8.057253 4.171786 16 6 0 1.295019 7.348515 3.271157 17 6 0 0.562158 8.047790 2.329095 18 6 0 0.533541 9.442826 2.311037 19 6 0 1.361777 10.105870 3.179708 20 6 0 2.146550 9.442781 4.069954 21 6 0 2.645196 7.810114 6.511781 22 6 0 2.261044 7.093778 7.631287 23 6 0 1.761925 5.489021 9.381827 24 6 0 1.654003 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073326 6.442483 12.155678 27 6 0 0.703853 6.924033 13.397246 28 6 0 0.521512 8.297125 13.582487 29 6 0 0.714274 9.178115 12.514761 30 6 0 1.083377 8.686679 11.277198 31 6 0 0.139708 8.798053 14.864287 32 1 0 4.938606 8.132777 0.458302 33 1 0 4.646421 5.110387 3.289489 34 1 0 1.287036 6.270063 3.235123 35 1 0 -0.182640 9.943186 1.668759 36 1 0 2.664567 8.883029 6.637769 37 1 0 1.578565 4.616983 9.986530 38 1 0 1.218400 5.378678 12.031820 39 1 0 0.557631 6.246515 14.225616 40 1 0 0.572952 10.238840 12.662292 41 1 0 1.235163 9.356949 10.444287 42 1 0 4.766967 8.530582 5.010628 43 1 0 5.078327 6.830261 5.437947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046346 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754148 4.451035 4.556737 0.964474 0.000000 6 N 6.855581 5.134529 5.400646 4.152286 4.681671 7 N 6.507284 5.179984 3.420766 4.002816 4.627374 8 N 5.344464 5.290677 3.598212 2.868183 3.628299 9 N 2.595629 7.615559 4.749926 4.191101 4.206297 10 N 9.329756 14.555584 11.566320 11.690025 11.565116 11 C 7.256456 5.059438 4.615974 4.566351 5.106071 12 C 5.617722 5.250095 4.833609 3.010583 3.681876 13 C 4.293397 5.760379 2.964534 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513164 3.611004 2.360504 2.456223 2.515934 16 C 5.013779 2.341784 3.626869 2.773536 2.486471 17 C 6.301678 1.341870 4.092409 4.156342 3.816751 18 C 7.038264 2.367615 3.632009 5.045993 4.815614 19 C 6.677615 3.596136 2.371612 4.844318 4.800955 20 C 5.529827 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808654 2.871388 2.389893 2.666631 22 C 1.770532 6.641833 4.185422 2.858797 2.942180 23 C 1.691845 8.364760 6.607166 4.430581 4.324809 24 C 2.555268 8.506502 6.074565 4.887739 4.821970 25 C 3.985264 9.725368 7.072181 6.342841 6.253402 26 C 4.676121 10.802714 8.422731 7.290859 7.170850 27 C 6.050521 11.972127 9.432470 8.625969 8.497804 28 C 6.751804 12.173407 9.285627 9.112162 8.999173 29 C 6.299756 11.234319 8.082978 8.379395 8.293470 30 C 4.993478 9.982787 6.885821 6.999079 6.928903 31 C 8.174453 13.479073 10.526877 10.534770 10.414491 32 H 8.280929 5.291966 5.154882 5.575117 6.049172 33 H 5.090051 5.641614 5.462853 2.699118 3.367763 34 H 4.720604 2.551265 4.516955 2.423406 1.991520 35 H 8.016481 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104534 2.212755 3.368135 3.628400 37 H 2.422892 9.123452 7.670593 5.202035 5.051290 38 H 4.386415 10.841111 8.804034 7.134848 7.004568 39 H 6.737409 12.829048 10.455676 9.409959 9.267410 40 H 7.130966 11.586457 8.213771 9.007153 8.933652 41 H 4.939844 9.308798 5.945533 6.563220 6.524871 42 H 4.926662 6.211978 2.328186 3.293085 4.053733 43 H 3.972479 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439289 12 C 1.315292 2.205942 1.346103 6.812639 14.354970 13 C 3.583751 2.420807 1.437490 4.706782 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160526 2.848281 4.617136 12.003298 16 C 4.099270 3.681871 3.423737 5.548321 12.852735 17 C 4.695056 4.238153 4.371420 6.594981 13.644351 18 C 5.405101 4.427491 4.858787 6.835187 13.614003 19 C 5.447148 3.951742 4.421405 6.113802 12.848673 20 C 4.899709 3.279307 3.446514 5.019425 12.061795 21 C 5.695305 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750780 24 C 8.872649 7.990544 7.034092 1.341539 6.842958 25 C 10.289839 9.285450 8.391419 2.432634 5.374863 26 C 11.312075 10.464121 9.485960 3.709131 4.818909 27 C 12.622420 11.674274 10.746397 4.846338 3.499266 28 C 13.001498 11.837233 11.033777 5.046356 2.586853 29 C 12.128555 10.813837 10.113357 4.201938 3.503552 30 C 10.761062 9.499487 8.766024 2.820665 4.822046 31 C 14.402325 13.182309 12.412655 6.442561 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304532 33 H 2.143877 3.227827 2.128216 6.646311 14.110050 34 H 3.940804 4.081922 3.564122 5.754542 13.086025 35 H 6.217335 5.326228 5.866947 7.741618 14.255197 36 H 6.175046 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688578 38 H 11.180121 10.537815 9.466565 4.064185 5.617171 39 H 13.435892 12.586808 11.608324 5.807406 3.477006 40 H 12.605227 11.143412 10.553865 4.837744 3.484087 41 H 10.138118 8.736058 8.110905 2.452595 5.640508 42 H 4.200331 2.485089 2.044691 4.786546 11.979555 43 H 4.005970 3.236945 2.078778 4.670603 11.946998 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204171 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032788 3.690709 3.547423 2.562193 1.394286 17 C 4.415618 4.629460 4.677443 3.829810 2.393157 18 C 4.784376 5.403010 5.065821 4.356963 2.793209 19 C 4.652106 5.274686 4.383100 3.827459 2.389576 20 C 4.227515 4.443646 3.127818 2.572947 1.390453 21 C 5.578418 4.615337 2.512266 1.468149 2.417825 22 C 6.774731 5.536215 3.601776 2.560506 3.595274 23 C 8.823618 7.255591 5.675866 4.728207 5.817852 24 C 8.984568 7.655020 5.721410 4.781719 5.731441 25 C 10.335471 9.078755 7.037487 6.144286 6.998133 26 C 11.466143 10.066737 8.153665 7.278974 8.208644 27 C 12.719266 11.384065 9.385855 8.532783 9.397460 28 C 12.954594 11.803933 9.644330 8.811686 9.543386 29 C 11.970547 10.979497 8.725717 7.905499 8.529464 30 C 10.633687 9.609284 7.388158 6.536246 7.203789 31 C 14.321661 13.210487 11.014766 10.203593 10.893969 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231325 3.466338 3.773959 2.785537 2.171339 35 H 5.560204 6.352279 6.136982 5.434889 3.870758 36 H 5.824838 5.205247 2.914419 2.183647 2.663479 37 H 9.669682 7.991216 6.587501 5.672425 6.775498 38 H 11.460905 9.914820 8.191466 7.325399 8.349434 39 H 13.600392 12.179942 10.264109 9.420156 10.329749 40 H 12.338894 11.504130 9.175741 8.395567 8.896447 41 H 9.903606 9.042844 6.749675 5.919384 6.462408 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792816 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540861 4.678717 4.977056 4.245040 2.979391 22 C 4.473124 5.648857 6.066907 5.449581 4.267789 23 C 6.404375 7.597879 8.193752 7.742202 6.632960 24 C 6.512284 7.602084 7.967294 7.351419 6.275393 25 C 7.810471 8.811140 9.054540 8.380765 7.380126 26 C 8.933351 9.969956 10.305842 9.699053 8.690945 27 C 10.152209 11.125954 11.370020 10.721708 9.768512 28 C 10.383723 11.256227 11.329535 10.592233 9.718104 29 C 9.440812 10.249320 10.208758 9.403361 8.569494 30 C 8.119863 8.986011 9.014773 8.225628 7.324370 31 C 11.740383 12.564728 12.575967 11.820881 10.998214 32 H 4.669362 4.760293 4.955144 4.908447 4.749286 33 H 4.030069 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866458 4.855436 3.892401 2.678682 37 H 7.255199 8.452208 9.126557 8.746868 7.656162 38 H 8.979719 10.084527 10.558407 10.036273 8.987197 39 H 11.034416 12.032116 12.335890 11.728314 10.764676 40 H 9.852349 10.562943 10.381892 9.516266 8.771442 41 H 7.449241 8.247616 8.163909 7.304178 6.439729 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390557 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016208 4.722814 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202847 4.256127 2.788013 29 C 6.452570 5.530396 4.951996 3.747578 2.414447 30 C 5.090859 4.149325 3.778607 2.472138 1.397583 31 C 8.775982 7.727930 6.605956 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943758 11.270057 33 H 4.655813 5.336204 6.751316 7.325954 8.775360 34 H 3.866890 4.577494 6.214299 6.551380 7.915663 35 H 6.000126 7.045741 9.116597 8.856408 9.879489 36 H 1.080461 2.085984 4.456894 3.866958 4.915656 37 H 4.838147 3.485321 1.076911 2.222894 2.928433 38 H 6.198262 4.836669 2.707408 2.735022 2.157357 39 H 8.142851 6.863282 5.048407 4.641833 3.395250 40 H 6.929769 6.168637 5.893716 4.613159 3.395267 41 H 4.454829 3.753311 4.045635 2.656775 2.139391 42 H 2.697118 3.900245 6.114634 5.922918 7.113004 43 H 2.834317 3.580120 5.324625 5.508323 6.828135 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434873 13.667862 13.848536 12.817797 11.498613 33 H 9.651466 10.999995 11.537590 10.821915 9.449267 34 H 8.924779 10.199829 10.571799 9.741483 8.399790 35 H 11.126897 12.143252 12.047500 10.909883 9.772600 36 H 6.239842 7.305655 7.291438 6.199174 4.905407 37 H 2.879743 4.209581 5.252781 5.286102 4.298076 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309926 9.456492 9.568445 8.553106 7.270701 43 H 7.830600 9.082689 9.447210 8.639367 7.314558 31 32 33 34 35 31 C 0.000000 32 H 15.198829 0.000000 33 H 12.957056 4.151606 0.000000 34 H 11.955942 4.951202 3.554332 0.000000 35 H 13.249045 5.565065 7.021577 4.255030 0.000000 36 H 8.605680 6.627212 5.419553 4.505905 5.824224 37 H 6.583629 10.697561 7.382788 6.956950 10.032727 38 H 4.569307 12.464803 9.394236 8.842011 11.410113 39 H 2.663251 14.570170 11.730638 11.014695 13.110608 40 H 2.666899 13.131329 11.434317 10.253419 11.023434 41 H 4.587896 10.720727 8.992280 7.842423 8.908632 42 H 10.889337 4.572897 3.830742 4.513566 6.136950 43 H 10.822109 5.149072 2.785746 4.420423 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.593001 2.212037 0.000000 39 H 8.304565 4.654839 2.449999 0.000000 40 H 6.519812 6.306840 4.943204 4.287525 0.000000 41 H 4.093578 4.774384 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474902 10.385156 8.891337 43 H 3.388165 6.151141 7.777228 9.899523 9.171040 41 42 43 41 H 0.000000 42 H 6.533083 0.000000 43 H 6.798345 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371193 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145604431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793016530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000063 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2058 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2861 532. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000562 -0.000000077 -0.000000076 2 9 -0.000000683 0.000000985 0.000000267 3 9 0.000000561 -0.000000130 0.000000044 4 8 -0.000000791 -0.000000093 -0.000000188 5 1 -0.000000713 0.000000189 -0.000000065 6 7 -0.000000765 -0.000000580 -0.000000334 7 7 -0.000000446 -0.000000619 -0.000000236 8 7 -0.000000231 -0.000000583 -0.000000192 9 7 0.000000229 -0.000000002 0.000000163 10 7 0.000001494 0.000000311 0.000000341 11 6 -0.000000682 -0.000000628 -0.000000343 12 6 -0.000001286 -0.000000560 -0.000000422 13 6 -0.000000187 -0.000000606 -0.000000309 14 6 -0.000000347 -0.000000274 -0.000000085 15 6 -0.000000139 0.000000237 -0.000000046 16 6 -0.000000487 0.000000401 0.000000125 17 6 -0.000000403 0.000000737 0.000000180 18 6 -0.000000009 0.000000635 0.000000225 19 6 0.000000373 0.000000467 0.000000219 20 6 0.000000260 0.000000046 0.000000089 21 6 0.000000055 -0.000000118 0.000000076 22 6 -0.000000071 -0.000000107 -0.000000149 23 6 -0.000000431 0.000000023 -0.000000009 24 6 0.000000113 0.000000055 -0.000000097 25 6 0.000000402 0.000000055 0.000000100 26 6 0.000000237 0.000000116 0.000000053 27 6 0.000000544 0.000000097 0.000000123 28 6 0.000000947 0.000000226 0.000000250 29 6 0.000001102 0.000000197 0.000000197 30 6 0.000000828 0.000000110 0.000000149 31 6 0.000001269 0.000000273 0.000000314 32 1 -0.000000544 -0.000000547 -0.000000284 33 1 -0.000001169 -0.000000607 -0.000000389 34 1 -0.000000799 0.000000445 0.000000023 35 1 0.000000163 0.000000955 0.000000355 36 1 0.000000372 -0.000000143 -0.000000006 37 1 -0.000000575 0.000000062 -0.000000071 38 1 -0.000000085 0.000000067 0.000000001 39 1 0.000000409 0.000000176 0.000000127 40 1 0.000001450 0.000000229 0.000000308 41 1 0.000000934 0.000000119 0.000000175 42 1 0.000000080 -0.000000711 -0.000000247 43 1 -0.000000420 -0.000000826 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001494 RMS 0.000000479 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 0.000000032 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 75 DE= -5.00D-12 DEPred=-9.55D-12 R= 5.24D-01 Trust test= 5.24D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00092 0.00380 0.00594 0.00728 0.01179 Eigenvalues --- 0.01216 0.01525 0.01607 0.01678 0.01841 Eigenvalues --- 0.01877 0.01909 0.02078 0.02114 0.02120 Eigenvalues --- 0.02125 0.02130 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02258 0.02303 Eigenvalues --- 0.02355 0.02382 0.02428 0.02483 0.02540 Eigenvalues --- 0.02587 0.02676 0.03667 0.04344 0.05510 Eigenvalues --- 0.05604 0.06278 0.06346 0.07025 0.07707 Eigenvalues --- 0.08077 0.08302 0.09257 0.12797 0.13325 Eigenvalues --- 0.15363 0.15750 0.15857 0.15956 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16029 0.16127 Eigenvalues --- 0.16265 0.16818 0.20683 0.21706 0.22049 Eigenvalues --- 0.22734 0.22975 0.23374 0.23622 0.23874 Eigenvalues --- 0.23961 0.24452 0.24817 0.24919 0.25014 Eigenvalues --- 0.25256 0.25419 0.25859 0.26287 0.26807 Eigenvalues --- 0.27747 0.30516 0.32890 0.34226 0.34703 Eigenvalues --- 0.34943 0.35492 0.35514 0.35797 0.35872 Eigenvalues --- 0.35925 0.35938 0.35978 0.36101 0.36300 Eigenvalues --- 0.36346 0.36484 0.36979 0.38420 0.40224 Eigenvalues --- 0.40937 0.41454 0.42032 0.42580 0.43011 Eigenvalues --- 0.43836 0.44792 0.45414 0.46165 0.46376 Eigenvalues --- 0.47231 0.47289 0.47405 0.48373 0.49279 Eigenvalues --- 0.50531 0.51781 0.52309 0.52689 0.53591 Eigenvalues --- 0.53732 0.54590 0.55457 0.56829 0.60330 Eigenvalues --- 0.62097 0.68141 1.28970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.85443494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.16771214D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00001 -0.00001 3.12899 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00418 0.00000 0.00000 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D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89460 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 0.00000 -0.00000 -0.00000 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0.00006 0.09920 D82 -3.04289 0.00000 0.00000 0.00006 0.00006 -3.04283 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.622106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229526 5.328495 7.763831 2 9 0 -0.197824 7.355238 1.466898 3 9 0 3.059954 10.104032 4.835245 4 8 0 2.796897 5.893055 5.092814 5 1 0 1.849052 5.717088 5.063908 6 7 0 4.816672 6.251635 1.482633 7 7 0 4.790275 8.247128 2.541871 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170285 9.202913 15.904722 11 6 0 4.854875 7.605711 1.393748 12 6 0 4.716543 6.055244 2.779320 13 6 0 4.480671 7.502125 4.824287 14 6 0 2.996151 7.285831 5.186105 15 6 0 2.089119 8.057260 4.171783 16 6 0 1.295020 7.348530 3.271150 17 6 0 0.562169 8.047811 2.329086 18 6 0 0.533563 9.442848 2.311028 19 6 0 1.361800 10.105884 3.179705 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761907 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073392 6.442489 12.155695 27 6 0 0.703922 6.924037 13.397264 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714211 9.178107 12.514748 30 6 0 1.083313 8.686672 11.277184 31 6 0 0.139714 8.798050 14.864292 32 1 0 4.938618 8.132763 0.458307 33 1 0 4.646400 5.110373 3.289491 34 1 0 1.287030 6.270078 3.235115 35 1 0 -0.182609 9.943215 1.668746 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578535 4.616985 9.986527 38 1 0 1.218523 5.378690 12.031849 39 1 0 0.557753 6.246524 14.225648 40 1 0 0.572839 10.238827 12.662268 41 1 0 1.235049 9.356939 10.444261 42 1 0 4.766971 8.530566 5.010634 43 1 0 5.078315 6.830242 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754152 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400650 4.152286 4.681671 7 N 6.507282 5.179978 3.420769 4.002814 4.627372 8 N 5.344463 5.290674 3.598215 2.868182 3.628298 9 N 2.595630 7.615568 4.749925 4.191102 4.206300 10 N 9.329755 14.555598 11.566322 11.690026 11.565119 11 C 7.256455 5.059432 4.615978 4.566350 5.106069 12 C 5.617719 5.250089 4.833611 3.010581 3.681874 13 C 4.293395 5.760377 2.964536 2.344420 3.188918 14 C 3.326192 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515934 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156341 3.816751 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750970 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942182 23 C 1.691845 8.364770 6.607166 4.430583 4.324814 24 C 2.555267 8.506513 6.074564 4.887740 4.821974 25 C 3.985263 9.725381 7.072180 6.342841 6.253406 26 C 4.676120 10.802753 8.422726 7.290860 7.170865 27 C 6.050520 11.972164 9.432467 8.625970 8.497816 28 C 6.751803 12.173421 9.285628 9.112162 8.999177 29 C 6.299755 11.234307 8.082983 8.379395 8.293464 30 C 4.993477 9.982773 6.885826 6.999079 6.928896 31 C 8.174452 13.479088 10.526879 10.534771 10.414494 32 H 8.280929 5.291960 5.154887 5.575115 6.049170 33 H 5.090047 5.641611 5.462856 2.699116 3.367761 34 H 4.720610 2.551265 4.516955 2.423405 1.991520 35 H 8.016489 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202037 5.051295 38 H 4.386414 10.841171 8.804024 7.134848 7.004591 39 H 6.737408 12.829101 10.455670 9.409961 9.267429 40 H 7.130965 11.586428 8.213781 9.007152 8.933640 41 H 4.939843 9.308758 5.945544 6.563219 6.524854 42 H 4.926661 6.211976 2.328188 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542730 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205941 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706779 12.136727 14 C 4.254358 3.336907 2.455431 3.765437 11.339766 15 C 4.234543 3.160523 2.848281 4.617140 12.003304 16 C 4.099269 3.681866 3.423734 5.548327 12.852744 17 C 4.695054 4.238147 4.371417 6.594989 13.644363 18 C 5.405099 4.427486 4.858785 6.835196 13.614018 19 C 5.447148 3.951739 4.421404 6.113809 12.848685 20 C 4.899711 3.279306 3.446514 5.019429 12.061802 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034088 1.341539 6.842958 25 C 10.289837 9.285448 8.391416 2.432634 5.374862 26 C 11.312065 10.464108 9.485945 3.709128 4.818909 27 C 12.622411 11.674263 10.746383 4.846336 3.499266 28 C 13.001497 11.837232 11.033775 5.046357 2.586853 29 C 12.128561 10.813847 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402325 13.182309 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940800 4.081916 3.564118 5.754548 13.086033 35 H 6.217331 5.326221 5.866943 7.741630 14.255217 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180102 10.537791 9.466537 4.064179 5.617172 39 H 13.435879 12.586790 11.608303 5.807404 3.477006 40 H 12.605239 11.143431 10.553884 4.837748 3.484087 41 H 10.138131 8.736079 8.110928 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979554 43 H 4.005970 3.236946 2.078778 4.670598 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690705 3.547421 2.562193 1.394286 17 C 4.415613 4.629456 4.677441 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652105 5.274684 4.383099 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823616 7.255587 5.675863 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731446 25 C 10.335470 9.078751 7.037483 6.144286 6.998138 26 C 11.466133 10.066723 8.153645 7.278970 8.208656 27 C 12.719257 11.384053 9.385838 8.532780 9.397471 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970555 10.979503 8.725728 7.905503 8.529463 30 C 10.633695 9.609291 7.388172 6.536249 7.203786 31 C 14.321661 13.210484 11.014764 10.203594 10.893975 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324617 4.000284 34 H 4.231320 3.466333 3.773957 2.785536 2.171339 35 H 5.560197 6.352274 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669682 7.991214 6.587500 5.672426 6.775503 38 H 11.460885 9.914795 8.191431 7.325392 8.349450 39 H 13.600379 12.179923 10.264083 9.420153 10.329765 40 H 12.338909 11.504143 9.175763 8.395572 8.896441 41 H 9.903622 9.042859 6.749704 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066913 5.449586 4.267792 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512291 7.602094 7.967305 7.351426 6.275397 25 C 7.810480 8.811151 9.054552 8.380774 7.380131 26 C 8.933374 9.969987 10.305874 9.699074 8.690955 27 C 10.152231 11.125984 11.370051 10.721729 9.768523 28 C 10.383732 11.256239 11.329549 10.592244 9.718111 29 C 9.440806 10.249312 10.208752 9.403360 8.569495 30 C 8.119855 8.986000 9.014765 8.225624 7.324369 31 C 11.740391 12.564741 12.575981 11.820892 10.998221 32 H 4.669359 4.760288 4.955140 4.908445 4.749287 33 H 4.030066 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255206 8.452217 9.126565 8.746874 7.656166 38 H 8.979754 10.084574 10.558452 10.036302 8.987210 39 H 11.034446 12.032158 12.335932 11.728342 10.764689 40 H 9.852333 10.562921 10.381873 9.516256 8.771439 41 H 7.449217 8.247584 8.163880 7.304160 6.439722 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481393 7.726614 9.834126 9.943757 11.270056 33 H 4.655811 5.336201 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214306 6.551387 7.915671 35 H 6.000131 7.045749 9.116609 8.856422 9.879505 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836663 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834315 3.580116 5.324619 5.508316 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667856 13.848537 12.817805 11.498621 33 H 9.651450 10.999981 11.537585 10.821919 9.449272 34 H 8.924803 10.199851 10.571807 9.741476 8.399780 35 H 11.126936 12.143291 12.047519 10.909878 9.772591 36 H 6.239836 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309903 9.456473 9.568443 8.553123 7.270719 43 H 7.830570 9.082663 9.447204 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955950 4.951197 3.554327 0.000000 35 H 13.249065 5.565058 7.021574 4.255030 0.000000 36 H 8.605682 6.627214 5.419552 4.505906 5.824228 37 H 6.583624 10.697562 7.382785 6.956957 10.032738 38 H 4.569308 12.464787 9.394209 8.842048 11.410169 39 H 2.663251 14.570159 11.730618 11.014727 13.110661 40 H 2.666899 13.131343 11.434329 10.253402 11.023412 41 H 4.587896 10.720742 8.992295 7.842397 8.908599 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822104 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304559 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474862 10.385126 8.891366 43 H 3.388164 6.151138 7.777177 9.899485 9.171068 41 42 43 41 H 0.000000 42 H 6.533121 0.000000 43 H 6.798383 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144107497 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791519575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000054 0.000031 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2959 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2864 2670. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000618 -0.000000042 -0.000000153 2 9 -0.000000679 0.000000967 0.000000250 3 9 0.000000508 -0.000000238 -0.000000028 4 8 -0.000000711 -0.000000129 -0.000000089 5 1 -0.000000787 0.000000186 -0.000000038 6 7 -0.000001297 -0.000000559 -0.000000356 7 7 -0.000000087 -0.000000574 -0.000000279 8 7 -0.000000774 -0.000000637 -0.000000378 9 7 0.000000235 -0.000000020 0.000000004 10 7 0.000001502 0.000000311 0.000000338 11 6 -0.000000563 -0.000000547 -0.000000277 12 6 -0.000000549 -0.000000662 -0.000000312 13 6 -0.000000331 -0.000000613 -0.000000261 14 6 -0.000000281 -0.000000185 -0.000000096 15 6 -0.000000190 0.000000182 0.000000051 16 6 -0.000000483 0.000000447 0.000000068 17 6 -0.000000366 0.000000656 0.000000208 18 6 0.000000079 0.000000732 0.000000274 19 6 0.000000374 0.000000398 0.000000226 20 6 0.000000268 0.000000172 0.000000114 21 6 0.000000016 -0.000000132 -0.000000100 22 6 -0.000000067 -0.000000061 -0.000000010 23 6 -0.000000331 0.000000028 -0.000000055 24 6 0.000000069 0.000000014 0.000000078 25 6 0.000000373 0.000000098 0.000000076 26 6 0.000000237 0.000000102 0.000000076 27 6 0.000000518 0.000000169 0.000000134 28 6 0.000000972 0.000000192 0.000000191 29 6 0.000001122 0.000000187 0.000000240 30 6 0.000000822 0.000000136 0.000000191 31 6 0.000001266 0.000000250 0.000000264 32 1 -0.000000569 -0.000000560 -0.000000285 33 1 -0.000001155 -0.000000589 -0.000000396 34 1 -0.000000825 0.000000432 0.000000033 35 1 0.000000116 0.000000967 0.000000370 36 1 0.000000370 -0.000000135 0.000000003 37 1 -0.000000562 0.000000030 -0.000000073 38 1 -0.000000114 0.000000056 0.000000011 39 1 0.000000409 0.000000158 0.000000116 40 1 0.000001459 0.000000223 0.000000295 41 1 0.000000938 0.000000127 0.000000192 42 1 0.000000074 -0.000000707 -0.000000251 43 1 -0.000000389 -0.000000829 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000478 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 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 76 DE= 1.73D-11 DEPred=-9.62D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00088 0.00396 0.00594 0.00727 0.01181 Eigenvalues --- 0.01216 0.01524 0.01608 0.01676 0.01841 Eigenvalues --- 0.01877 0.01909 0.02078 0.02115 0.02120 Eigenvalues --- 0.02125 0.02132 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02303 Eigenvalues --- 0.02354 0.02392 0.02427 0.02485 0.02541 Eigenvalues --- 0.02595 0.02676 0.03668 0.04354 0.05510 Eigenvalues --- 0.05605 0.06289 0.06351 0.07019 0.07707 Eigenvalues --- 0.08078 0.08302 0.09255 0.12798 0.13324 Eigenvalues --- 0.15361 0.15751 0.15857 0.15961 0.15976 Eigenvalues --- 0.15999 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16277 0.16810 0.20701 0.21724 0.22051 Eigenvalues --- 0.22744 0.22974 0.23379 0.23621 0.23872 Eigenvalues --- 0.23975 0.24453 0.24816 0.24918 0.25013 Eigenvalues --- 0.25258 0.25422 0.25860 0.26281 0.26814 Eigenvalues --- 0.27749 0.30524 0.32892 0.34218 0.34703 Eigenvalues --- 0.34943 0.35492 0.35511 0.35797 0.35873 Eigenvalues --- 0.35925 0.35938 0.35978 0.36099 0.36301 Eigenvalues --- 0.36349 0.36483 0.36979 0.38415 0.40232 Eigenvalues --- 0.40927 0.41453 0.42041 0.42589 0.43013 Eigenvalues --- 0.43843 0.44788 0.45420 0.46165 0.46377 Eigenvalues --- 0.47233 0.47293 0.47403 0.48382 0.49286 Eigenvalues --- 0.50551 0.51789 0.52306 0.52689 0.53591 Eigenvalues --- 0.53736 0.54589 0.55453 0.56828 0.60332 Eigenvalues --- 0.62117 0.68170 1.28971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.69530543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.75797966D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 0.00000 0.00000 1.91416 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23346 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 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0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89460 0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 0.00000 0.00000 0.00000 0.00000 -1.09468 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03779 D45 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0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05519 -0.00000 0.00000 -0.00002 -0.00002 -3.05521 D80 0.08597 -0.00000 0.00000 -0.00002 -0.00002 0.08595 D81 0.09920 -0.00000 0.00000 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0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.113411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229534 5.328495 7.763832 2 9 0 -0.197828 7.355228 1.466903 3 9 0 3.059952 10.104031 4.835242 4 8 0 2.796903 5.893055 5.092816 5 1 0 1.849058 5.717085 5.063912 6 7 0 4.816670 6.251640 1.482632 7 7 0 4.790275 8.247133 2.541870 8 7 0 4.713040 7.232804 3.431502 9 7 0 1.925695 7.700853 8.772244 10 7 0 -0.170288 9.202915 15.904721 11 6 0 4.854872 7.605715 1.393746 12 6 0 4.716549 6.055248 2.779319 13 6 0 4.480672 7.502129 4.824285 14 6 0 2.996154 7.285831 5.186105 15 6 0 2.089118 8.057257 4.171784 16 6 0 1.295019 7.348525 3.271152 17 6 0 0.562165 8.047804 2.329090 18 6 0 0.533556 9.442841 2.311031 19 6 0 1.361794 10.105879 3.179706 20 6 0 2.146560 9.442786 4.069954 21 6 0 2.645193 7.810113 6.511781 22 6 0 2.261038 7.093778 7.631286 23 6 0 1.761913 5.489022 9.381825 24 6 0 1.653999 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073370 6.442487 12.155689 27 6 0 0.703899 6.924035 13.397258 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714231 9.178110 12.514752 30 6 0 1.083334 8.686675 11.277189 31 6 0 0.139712 8.798050 14.864290 32 1 0 4.938611 8.132768 0.458305 33 1 0 4.646410 5.110378 3.289490 34 1 0 1.287031 6.270073 3.235118 35 1 0 -0.182619 9.943206 1.668751 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578546 4.616984 9.986528 38 1 0 1.218483 5.378686 12.031840 39 1 0 0.557713 6.246521 14.225637 40 1 0 0.572875 10.238831 12.662276 41 1 0 1.235085 9.356942 10.444269 42 1 0 4.766970 8.530571 5.010632 43 1 0 5.078319 6.830248 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046350 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788362 4.924795 4.227039 0.000000 5 H 2.754149 4.451037 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400646 4.152286 4.681670 7 N 6.507283 5.179982 3.420767 4.002816 4.627374 8 N 5.344463 5.290676 3.598212 2.868183 3.628300 9 N 2.595630 7.615564 4.749926 4.191101 4.206298 10 N 9.329755 14.555593 11.566323 11.690024 11.565116 11 C 7.256454 5.059434 4.615974 4.566351 5.106070 12 C 5.617720 5.250094 4.833609 3.010584 3.681877 13 C 4.293395 5.760378 2.964534 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515935 16 C 5.013782 2.341784 3.626869 2.773537 2.486472 17 C 6.301681 1.341870 4.092409 4.156342 3.816752 18 C 7.038268 2.367615 3.632009 5.045993 4.815616 19 C 6.677618 3.596136 2.371612 4.844318 4.800955 20 C 5.529829 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641837 4.185421 2.858797 2.942180 23 C 1.691845 8.364766 6.607166 4.430581 4.324811 24 C 2.555267 8.506509 6.074565 4.887738 4.821971 25 C 3.985263 9.725376 7.072181 6.342840 6.253403 26 C 4.676120 10.802740 8.422729 7.290858 7.170858 27 C 6.050520 11.972151 9.432469 8.625969 8.497810 28 C 6.751803 12.173415 9.285629 9.112161 8.999174 29 C 6.299755 11.234310 8.082983 8.379394 8.293465 30 C 4.993477 9.982777 6.885826 6.999078 6.928897 31 C 8.174453 13.479082 10.526880 10.534770 10.414492 32 H 8.280928 5.291960 5.154883 5.575116 6.049171 33 H 5.090049 5.641615 5.462854 2.699119 3.367765 34 H 4.720607 2.551265 4.516955 2.423406 1.991521 35 H 8.016486 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123458 7.670593 5.202035 5.051292 38 H 4.386414 10.841150 8.804028 7.134846 7.004581 39 H 6.737409 12.829083 10.455673 9.409959 9.267421 40 H 7.130965 11.586437 8.213780 9.007152 8.933643 41 H 4.939844 9.308770 5.945542 6.563219 6.524858 42 H 4.926660 6.211977 2.328186 3.293085 4.053733 43 H 3.972476 6.624391 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879085 6.042507 0.000000 10 N 15.542729 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583750 2.420807 1.437490 4.706780 12.136727 14 C 4.254357 3.336908 2.455432 3.765437 11.339765 15 C 4.234541 3.160525 2.848281 4.617138 12.003302 16 C 4.099267 3.681869 3.423736 5.548324 12.852740 17 C 4.695052 4.238151 4.371419 6.594985 13.644359 18 C 5.405097 4.427489 4.858786 6.835192 13.614013 19 C 5.447145 3.951740 4.421403 6.113806 12.848682 20 C 4.899708 3.279306 3.446514 5.019427 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972650 6.867043 2.300133 7.750778 24 C 8.872647 7.990543 7.034090 1.341539 6.842958 25 C 10.289836 9.285449 8.391417 2.432634 5.374863 26 C 11.312068 10.464112 9.485950 3.709129 4.818909 27 C 12.622413 11.674266 10.746387 4.846337 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128558 10.813844 10.113364 4.201940 3.503552 30 C 10.761066 9.499495 8.766032 2.820667 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853575 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940800 4.081921 3.564120 5.754545 13.086029 35 H 6.217330 5.326224 5.866944 7.741625 14.255210 36 H 6.175046 4.658259 4.147243 2.549403 9.696140 37 H 9.245204 8.883474 7.722431 3.332453 7.688575 38 H 11.180107 10.537799 9.466546 4.064181 5.617171 39 H 13.435882 12.586796 11.608310 5.807404 3.477006 40 H 12.605234 11.143425 10.553878 4.837747 3.484087 41 H 10.138126 8.736073 8.110921 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236945 2.078778 4.670600 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235463 3.204171 1.543209 0.000000 15 C 3.945983 3.584744 2.540365 1.564180 0.000000 16 C 4.032785 3.690709 3.547422 2.562193 1.394286 17 C 4.415614 4.629459 4.677442 3.829810 2.393157 18 C 4.784371 5.403009 5.065820 4.356963 2.793209 19 C 4.652103 5.274685 4.383099 3.827459 2.389575 20 C 4.227513 4.443646 3.127818 2.572947 1.390452 21 C 5.578417 4.615337 2.512266 1.468149 2.417827 22 C 6.774730 5.536214 3.601775 2.560506 3.595275 23 C 8.823616 7.255589 5.675863 4.728207 5.817854 24 C 8.984566 7.655018 5.721407 4.781718 5.731444 25 C 10.335470 9.078753 7.037484 6.144286 6.998136 26 C 11.466136 10.066728 8.153651 7.278971 8.208652 27 C 12.719259 11.384057 9.385844 8.532781 9.397467 28 C 12.954593 11.803931 9.644329 8.811686 9.543389 29 C 11.970552 10.979502 8.725725 7.905502 8.529463 30 C 10.633692 9.609289 7.388168 6.536248 7.203787 31 C 14.321661 13.210485 11.014765 10.203594 10.893973 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846672 3.324619 4.000285 34 H 4.231321 3.466338 3.773958 2.785537 2.171339 35 H 5.560198 6.352277 6.136981 5.434889 3.870758 36 H 5.824838 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587499 5.672425 6.775500 38 H 11.460891 9.914804 8.191443 7.325394 8.349444 39 H 13.600383 12.179930 10.264092 9.420153 10.329759 40 H 12.338904 11.504139 9.175757 8.395571 8.896443 41 H 9.903617 9.042855 6.749695 5.919388 6.462401 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473126 5.648860 6.066911 5.449584 4.267790 23 C 6.404379 7.597884 8.193758 7.742206 6.632962 24 C 6.512288 7.602090 7.967301 7.351424 6.275396 25 C 7.810476 8.811147 9.054548 8.380771 7.380130 26 C 8.933366 9.969976 10.305863 9.699067 8.690952 27 C 10.152223 11.125974 11.370040 10.721722 9.768520 28 C 10.383728 11.256234 11.329544 10.592241 9.718109 29 C 9.440807 10.249314 10.208754 9.403361 8.569495 30 C 8.119857 8.986003 9.014767 8.225625 7.324370 31 C 11.740388 12.564736 12.575976 11.820889 10.998219 32 H 4.669358 4.760287 4.955138 4.908442 4.749284 33 H 4.030069 5.121709 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255203 8.452213 9.126562 8.746872 7.656164 38 H 8.979742 10.084557 10.558437 10.036292 8.987205 39 H 11.034435 12.032144 12.335918 11.728333 10.764685 40 H 9.852338 10.562928 10.381879 9.516260 8.771440 41 H 7.449224 8.247594 8.163889 7.304166 6.439725 42 H 4.059244 5.010401 5.103123 4.174818 2.929770 43 H 4.390556 5.616325 6.103944 5.444446 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951994 3.747578 2.414447 30 C 5.090862 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726613 9.834125 9.943756 11.270056 33 H 4.655813 5.336204 6.751314 7.325952 8.775358 34 H 3.866891 4.577496 6.214303 6.551384 7.915668 35 H 6.000129 7.045745 9.116605 8.856417 9.879500 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198257 4.836665 2.707410 2.735021 2.157357 39 H 8.142848 6.863281 5.048407 4.641833 3.395250 40 H 6.929773 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580118 5.324621 5.508319 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434867 13.667857 13.848536 12.817802 11.498618 33 H 9.651456 10.999986 11.537588 10.821919 9.449272 34 H 8.924795 10.199843 10.571803 9.741478 8.399783 35 H 11.126923 12.143277 12.047512 10.909879 9.772594 36 H 6.239839 7.305652 7.291440 6.199179 4.905412 37 H 2.879743 4.209581 5.252778 5.286097 4.298072 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309911 9.456479 9.568444 8.553118 7.270714 43 H 7.830580 9.082671 9.447206 8.639377 7.314570 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955946 4.951198 3.554332 0.000000 35 H 13.249058 5.565057 7.021577 4.255030 0.000000 36 H 8.605682 6.627212 5.419553 4.505905 5.824226 37 H 6.583625 10.697560 7.382786 6.956954 10.032734 38 H 4.569308 12.464791 9.394219 8.842035 11.410151 39 H 2.663251 14.570162 11.730625 11.014716 13.110643 40 H 2.666899 13.131338 11.434326 10.253407 11.023419 41 H 4.587896 10.720736 8.992292 7.842405 8.908609 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592994 2.212043 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519820 6.306834 4.943204 4.287525 0.000000 41 H 4.093588 4.774379 4.283360 4.942903 2.477055 42 H 2.681770 7.088141 8.474874 10.385136 8.891357 43 H 3.388164 6.151139 7.777194 9.899497 9.171060 41 42 43 41 H 0.000000 42 H 6.533109 0.000000 43 H 6.798372 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145279133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792691204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2510 774. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1714. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000561 -0.000000068 -0.000000053 2 9 -0.000000684 0.000000973 0.000000254 3 9 0.000000526 -0.000000143 0.000000027 4 8 -0.000000707 -0.000000069 -0.000000234 5 1 -0.000000805 0.000000173 -0.000000077 6 7 -0.000000584 -0.000000581 -0.000000361 7 7 -0.000000595 -0.000000649 -0.000000259 8 7 -0.000000083 -0.000000627 -0.000000225 9 7 0.000000259 0.000000001 0.000000032 10 7 0.000001502 0.000000307 0.000000330 11 6 -0.000000694 -0.000000599 -0.000000319 12 6 -0.000001527 -0.000000502 -0.000000400 13 6 -0.000000150 -0.000000615 -0.000000254 14 6 -0.000000257 -0.000000197 -0.000000127 15 6 -0.000000163 0.000000110 -0.000000005 16 6 -0.000000475 0.000000420 0.000000108 17 6 -0.000000365 0.000000722 0.000000203 18 6 0.000000052 0.000000710 0.000000271 19 6 0.000000335 0.000000401 0.000000194 20 6 0.000000264 0.000000143 0.000000068 21 6 0.000000021 -0.000000096 -0.000000012 22 6 -0.000000095 -0.000000067 -0.000000044 23 6 -0.000000414 -0.000000006 -0.000000059 24 6 0.000000107 0.000000030 0.000000017 25 6 0.000000389 0.000000089 0.000000087 26 6 0.000000238 0.000000093 0.000000078 27 6 0.000000522 0.000000165 0.000000140 28 6 0.000000961 0.000000205 0.000000224 29 6 0.000001108 0.000000185 0.000000245 30 6 0.000000821 0.000000136 0.000000164 31 6 0.000001268 0.000000259 0.000000279 32 1 -0.000000536 -0.000000563 -0.000000288 33 1 -0.000001184 -0.000000605 -0.000000381 34 1 -0.000000812 0.000000426 0.000000055 35 1 0.000000144 0.000000954 0.000000372 36 1 0.000000366 -0.000000151 0.000000008 37 1 -0.000000573 0.000000036 -0.000000062 38 1 -0.000000097 0.000000052 0.000000002 39 1 0.000000411 0.000000161 0.000000119 40 1 0.000001455 0.000000227 0.000000297 41 1 0.000000938 0.000000126 0.000000178 42 1 0.000000079 -0.000000730 -0.000000243 43 1 -0.000000406 -0.000000832 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001527 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000042 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 77 DE= 1.32D-11 DEPred=-3.11D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00091 0.00390 0.00593 0.00727 0.01180 Eigenvalues --- 0.01216 0.01525 0.01607 0.01680 0.01841 Eigenvalues --- 0.01877 0.01908 0.02078 0.02115 0.02120 Eigenvalues --- 0.02126 0.02129 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02258 0.02303 Eigenvalues --- 0.02355 0.02383 0.02428 0.02498 0.02541 Eigenvalues --- 0.02614 0.02711 0.03669 0.04346 0.05510 Eigenvalues --- 0.05604 0.06284 0.06344 0.07029 0.07701 Eigenvalues --- 0.08077 0.08302 0.09255 0.12796 0.13324 Eigenvalues --- 0.15350 0.15750 0.15856 0.15959 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16272 0.16810 0.20686 0.21704 0.22049 Eigenvalues --- 0.22735 0.22974 0.23375 0.23621 0.23874 Eigenvalues --- 0.23968 0.24450 0.24816 0.24919 0.25013 Eigenvalues --- 0.25256 0.25417 0.25859 0.26283 0.26810 Eigenvalues --- 0.27750 0.30497 0.32891 0.34217 0.34705 Eigenvalues --- 0.34943 0.35492 0.35510 0.35797 0.35872 Eigenvalues --- 0.35925 0.35937 0.35978 0.36099 0.36301 Eigenvalues --- 0.36342 0.36482 0.36974 0.38409 0.40216 Eigenvalues --- 0.40933 0.41449 0.42033 0.42581 0.43010 Eigenvalues --- 0.43843 0.44786 0.45416 0.46165 0.46378 Eigenvalues --- 0.47232 0.47288 0.47404 0.48378 0.49279 Eigenvalues --- 0.50530 0.51782 0.52306 0.52688 0.53589 Eigenvalues --- 0.53733 0.54587 0.55458 0.56829 0.60348 Eigenvalues --- 0.62142 0.68155 1.28972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.87548127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.11470886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 -0.00000 0.00000 -0.00000 -0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00418 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96019 0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05521 0.00000 0.00000 0.00002 0.00002 -3.05520 D80 0.08595 0.00000 0.00000 0.00001 0.00001 0.08596 D81 0.09917 0.00000 0.00000 0.00002 0.00002 0.09919 D82 -3.04285 0.00000 0.00000 0.00002 0.00002 -3.04283 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-5.763311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229530 5.328494 7.763832 2 9 0 -0.197825 7.355236 1.466900 3 9 0 3.059954 10.104032 4.835245 4 8 0 2.796898 5.893056 5.092813 5 1 0 1.849053 5.717087 5.063907 6 7 0 4.816673 6.251636 1.482633 7 7 0 4.790274 8.247129 2.541871 8 7 0 4.713038 7.232801 3.431502 9 7 0 1.925695 7.700852 8.772245 10 7 0 -0.170287 9.202914 15.904721 11 6 0 4.854875 7.605711 1.393747 12 6 0 4.716542 6.055244 2.779320 13 6 0 4.480671 7.502126 4.824286 14 6 0 2.996152 7.285831 5.186105 15 6 0 2.089119 8.057260 4.171784 16 6 0 1.295020 7.348529 3.271150 17 6 0 0.562168 8.047810 2.329087 18 6 0 0.533561 9.442846 2.311030 19 6 0 1.361799 10.105883 3.179706 20 6 0 2.146563 9.442788 4.069955 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261036 7.093777 7.631286 23 6 0 1.761910 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073387 6.442488 12.155694 27 6 0 0.703916 6.924036 13.397263 28 6 0 0.521514 8.297123 13.582490 29 6 0 0.714216 9.178108 12.514749 30 6 0 1.083318 8.686673 11.277185 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938618 8.132763 0.458307 33 1 0 4.646400 5.110374 3.289491 34 1 0 1.287030 6.270078 3.235116 35 1 0 -0.182612 9.943213 1.668748 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578539 4.616984 9.986527 38 1 0 1.218514 5.378689 12.031848 39 1 0 0.557743 6.246523 14.225645 40 1 0 0.572847 10.238828 12.662269 41 1 0 1.235057 9.356939 10.444263 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078316 6.830243 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788365 4.924794 4.227040 0.000000 5 H 2.754154 4.451034 4.556737 0.964474 0.000000 6 N 6.855579 5.134528 5.400651 4.152286 4.681670 7 N 6.507282 5.179977 3.420770 4.002814 4.627370 8 N 5.344462 5.290674 3.598216 2.868181 3.628297 9 N 2.595630 7.615567 4.749925 4.191102 4.206301 10 N 9.329755 14.555596 11.566321 11.690026 11.565119 11 C 7.256455 5.059433 4.615979 4.566350 5.106069 12 C 5.617718 5.250088 4.833612 3.010580 3.681872 13 C 4.293395 5.760377 2.964537 2.344420 3.188917 14 C 3.326192 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456222 2.515934 16 C 5.013785 2.341784 3.626869 2.773535 2.486470 17 C 6.301684 1.341870 4.092409 4.156341 3.816750 18 C 7.038271 2.367615 3.632009 5.045992 4.815614 19 C 6.677620 3.596136 2.371612 4.844317 4.800954 20 C 5.529831 4.077981 1.362790 3.750970 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666633 22 C 1.770532 6.641839 4.185422 2.858798 2.942183 23 C 1.691845 8.364769 6.607166 4.430583 4.324815 24 C 2.555267 8.506512 6.074564 4.887740 4.821975 25 C 3.985263 9.725380 7.072180 6.342842 6.253407 26 C 4.676120 10.802750 8.422726 7.290860 7.170865 27 C 6.050520 11.972161 9.432467 8.625971 8.497816 28 C 6.751803 12.173419 9.285628 9.112163 8.999177 29 C 6.299755 11.234307 8.082982 8.379395 8.293465 30 C 4.993477 9.982773 6.885825 6.999079 6.928897 31 C 8.174452 13.479085 10.526878 10.534771 10.414495 32 H 8.280929 5.291961 5.154888 5.575115 6.049170 33 H 5.090046 5.641610 5.462856 2.699114 3.367759 34 H 4.720610 2.551265 4.516955 2.423404 1.991519 35 H 8.016489 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202038 5.051296 38 H 4.386414 10.841166 8.804025 7.134849 7.004590 39 H 6.737409 12.829096 10.455671 9.409961 9.267428 40 H 7.130965 11.586429 8.213779 9.007153 8.933641 41 H 4.939843 9.308760 5.945542 6.563219 6.524855 42 H 4.926660 6.211976 2.328189 3.293085 4.053733 43 H 3.972475 6.624390 3.892909 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205941 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254358 3.336906 2.455431 3.765437 11.339766 15 C 4.234544 3.160522 2.848281 4.617140 12.003303 16 C 4.099270 3.681865 3.423734 5.548326 12.852742 17 C 4.695055 4.238146 4.371417 6.594988 13.644361 18 C 5.405101 4.427486 4.858785 6.835194 13.614016 19 C 5.447150 3.951739 4.421404 6.113808 12.848683 20 C 4.899712 3.279306 3.446515 5.019428 12.061801 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503553 7.972649 6.867042 2.300133 7.750778 24 C 8.872648 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285448 8.391416 2.432634 5.374862 26 C 11.312067 10.464109 9.485946 3.709129 4.818909 27 C 12.622413 11.674263 10.746384 4.846336 3.499266 28 C 13.001498 11.837232 11.033775 5.046357 2.586853 29 C 12.128561 10.813846 10.113366 4.201941 3.503552 30 C 10.761069 9.499497 8.766034 2.820668 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304535 33 H 2.143877 3.227827 2.128216 6.646307 14.110046 34 H 3.940801 4.081916 3.564118 5.754547 13.086031 35 H 6.217333 5.326221 5.866944 7.741628 14.255214 36 H 6.175048 4.658259 4.147243 2.549402 9.696139 37 H 9.245206 8.883474 7.722431 3.332453 7.688574 38 H 11.180104 10.537793 9.466539 4.064180 5.617172 39 H 13.435880 12.586792 11.608305 5.807404 3.477006 40 H 12.605238 11.143429 10.553883 4.837748 3.484087 41 H 10.138131 8.736077 8.110926 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005969 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204169 1.543209 0.000000 15 C 3.945984 3.584742 2.540365 1.564180 0.000000 16 C 4.032785 3.690704 3.547421 2.562193 1.394286 17 C 4.415614 4.629455 4.677441 3.829810 2.393157 18 C 4.784373 5.403006 5.065820 4.356963 2.793209 19 C 4.652106 5.274684 4.383100 3.827459 2.389575 20 C 4.227516 4.443645 3.127819 2.572948 1.390452 21 C 5.578418 4.615335 2.512266 1.468149 2.417827 22 C 6.774731 5.536212 3.601775 2.560506 3.595277 23 C 8.823616 7.255587 5.675863 4.728208 5.817856 24 C 8.984566 7.655015 5.721406 4.781719 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998138 26 C 11.466134 10.066724 8.153647 7.278971 8.208655 27 C 12.719258 11.384054 9.385840 8.532781 9.397470 28 C 12.954594 11.803930 9.644329 8.811686 9.543391 29 C 11.970555 10.979503 8.725728 7.905502 8.529463 30 C 10.633695 9.609290 7.388171 6.536249 7.203786 31 C 14.321661 13.210484 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324616 4.000283 34 H 4.231320 3.466332 3.773957 2.785536 2.171339 35 H 5.560199 6.352274 6.136981 5.434889 3.870758 36 H 5.824840 5.205246 2.914419 2.183647 2.663481 37 H 9.669682 7.991214 6.587500 5.672427 6.775503 38 H 11.460887 9.914797 8.191435 7.325393 8.349449 39 H 13.600380 12.179924 10.264086 9.420153 10.329763 40 H 12.338908 11.504141 9.175762 8.395572 8.896441 41 H 9.903621 9.042858 6.749702 5.919389 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648862 6.066913 5.449585 4.267791 23 C 6.404382 7.597887 8.193761 7.742208 6.632963 24 C 6.512290 7.602093 7.967304 7.351425 6.275397 25 C 7.810479 8.811150 9.054551 8.380773 7.380131 26 C 8.933372 9.969985 10.305871 9.699072 8.690954 27 C 10.152229 11.125981 11.370048 10.721727 9.768522 28 C 10.383730 11.256237 11.329547 10.592242 9.718110 29 C 9.440805 10.249312 10.208752 9.403359 8.569494 30 C 8.119855 8.986000 9.014764 8.225623 7.324368 31 C 11.740390 12.564739 12.575979 11.820890 10.998220 32 H 4.669360 4.760289 4.955141 4.908447 4.749288 33 H 4.030065 5.121705 6.053358 5.979613 5.062422 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678684 37 H 7.255206 8.452216 9.126565 8.746874 7.656165 38 H 8.979751 10.084570 10.558448 10.036299 8.987209 39 H 11.034444 12.032154 12.335928 11.728339 10.764688 40 H 9.852333 10.562922 10.381873 9.516256 8.771438 41 H 7.449218 8.247586 8.163881 7.304161 6.439722 42 H 4.059243 5.010400 5.103123 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943757 11.270057 33 H 4.655810 5.336201 6.751311 7.325949 8.775355 34 H 3.866891 4.577498 6.214306 6.551386 7.915670 35 H 6.000130 7.045748 9.116608 8.856420 9.879503 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198255 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454836 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580117 5.324619 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434867 13.667857 13.848538 12.817805 11.498621 33 H 9.651451 10.999982 11.537585 10.821918 9.449271 34 H 8.924801 10.199849 10.571806 9.741476 8.399781 35 H 11.126933 12.143286 12.047516 10.909877 9.772591 36 H 6.239837 7.305651 7.291439 6.199180 4.905413 37 H 2.879744 4.209580 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309906 9.456475 9.568444 8.553122 7.270718 43 H 7.830573 9.082665 9.447205 8.639381 7.314574 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955948 4.951198 3.554326 0.000000 35 H 13.249062 5.565060 7.021573 4.255030 0.000000 36 H 8.605682 6.627214 5.419551 4.505905 5.824228 37 H 6.583624 10.697562 7.382784 6.956957 10.032737 38 H 4.569308 12.464788 9.394211 8.842045 11.410165 39 H 2.663251 14.570160 11.730619 11.014724 13.110656 40 H 2.666898 13.131343 11.434327 10.253402 11.023412 41 H 4.587896 10.720741 8.992293 7.842399 8.908600 42 H 10.889336 4.572897 3.830742 4.513564 6.136948 43 H 10.822105 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212046 0.000000 39 H 8.304559 4.654840 2.450000 0.000000 40 H 6.519822 6.306832 4.943204 4.287525 0.000000 41 H 4.093590 4.774377 4.283360 4.942904 2.477055 42 H 2.681771 7.088142 8.474865 10.385129 8.891365 43 H 3.388164 6.151138 7.777181 9.899488 9.171067 41 42 43 41 H 0.000000 42 H 6.533119 0.000000 43 H 6.798381 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144350210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791762286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2131 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1965 726. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000648 -0.000000034 -0.000000172 2 9 -0.000000683 0.000000966 0.000000248 3 9 0.000000559 -0.000000227 -0.000000003 4 8 -0.000000709 -0.000000133 -0.000000031 5 1 -0.000000791 0.000000176 -0.000000014 6 7 -0.000001578 -0.000000546 -0.000000384 7 7 0.000000124 -0.000000577 -0.000000263 8 7 -0.000001035 -0.000000613 -0.000000408 9 7 0.000000234 -0.000000008 0.000000020 10 7 0.000001505 0.000000305 0.000000330 11 6 -0.000000519 -0.000000547 -0.000000278 12 6 -0.000000160 -0.000000696 -0.000000276 13 6 -0.000000399 -0.000000616 -0.000000272 14 6 -0.000000338 -0.000000153 -0.000000078 15 6 -0.000000159 0.000000167 0.000000084 16 6 -0.000000492 0.000000439 0.000000050 17 6 -0.000000372 0.000000716 0.000000207 18 6 0.000000059 0.000000696 0.000000272 19 6 0.000000344 0.000000418 0.000000182 20 6 0.000000245 0.000000136 0.000000115 21 6 0.000000028 -0.000000176 -0.000000086 22 6 -0.000000040 -0.000000076 -0.000000005 23 6 -0.000000312 0.000000009 -0.000000060 24 6 0.000000056 0.000000032 0.000000031 25 6 0.000000376 0.000000092 0.000000090 26 6 0.000000236 0.000000094 0.000000065 27 6 0.000000519 0.000000155 0.000000129 28 6 0.000000970 0.000000189 0.000000202 29 6 0.000001122 0.000000196 0.000000238 30 6 0.000000832 0.000000131 0.000000168 31 6 0.000001254 0.000000272 0.000000302 32 1 -0.000000582 -0.000000556 -0.000000290 33 1 -0.000001141 -0.000000595 -0.000000403 34 1 -0.000000825 0.000000446 0.000000018 35 1 0.000000132 0.000000957 0.000000372 36 1 0.000000363 -0.000000130 -0.000000002 37 1 -0.000000561 0.000000038 -0.000000072 38 1 -0.000000109 0.000000058 0.000000006 39 1 0.000000405 0.000000157 0.000000122 40 1 0.000001459 0.000000231 0.000000299 41 1 0.000000940 0.000000126 0.000000186 42 1 0.000000072 -0.000000688 -0.000000255 43 1 -0.000000384 -0.000000829 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001578 RMS 0.000000487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000054 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 78 DE= -1.32D-11 DEPred=-5.76D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00083 0.00396 0.00594 0.00728 0.01180 Eigenvalues --- 0.01216 0.01524 0.01609 0.01678 0.01841 Eigenvalues --- 0.01877 0.01911 0.02078 0.02115 0.02120 Eigenvalues --- 0.02126 0.02134 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02304 Eigenvalues --- 0.02354 0.02401 0.02427 0.02505 0.02543 Eigenvalues --- 0.02639 0.02763 0.03671 0.04368 0.05510 Eigenvalues --- 0.05605 0.06294 0.06355 0.07017 0.07706 Eigenvalues --- 0.08078 0.08301 0.09253 0.12798 0.13323 Eigenvalues --- 0.15358 0.15751 0.15857 0.15961 0.15976 Eigenvalues --- 0.15999 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16277 0.16806 0.20710 0.21725 0.22052 Eigenvalues --- 0.22763 0.22975 0.23385 0.23621 0.23873 Eigenvalues --- 0.23982 0.24451 0.24815 0.24918 0.25013 Eigenvalues --- 0.25255 0.25426 0.25860 0.26286 0.26827 Eigenvalues --- 0.27751 0.30530 0.32899 0.34214 0.34704 Eigenvalues --- 0.34943 0.35491 0.35509 0.35797 0.35873 Eigenvalues --- 0.35926 0.35938 0.35978 0.36098 0.36303 Eigenvalues --- 0.36346 0.36481 0.36974 0.38419 0.40236 Eigenvalues --- 0.40931 0.41451 0.42049 0.42587 0.43013 Eigenvalues --- 0.43844 0.44793 0.45422 0.46166 0.46374 Eigenvalues --- 0.47233 0.47293 0.47405 0.48398 0.49296 Eigenvalues --- 0.50551 0.51792 0.52308 0.52689 0.53591 Eigenvalues --- 0.53738 0.54588 0.55458 0.56830 0.60367 Eigenvalues --- 0.62166 0.68169 1.28975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.52077705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.25741434D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00311 D4 3.12900 0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 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0.00832 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 -0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89460 0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 0.00000 0.00000 0.00000 0.00000 -1.09468 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03780 D45 0.08902 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0.00000 0.00000 -3.10333 D64 0.11110 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 -0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05520 -0.00000 0.00000 -0.00003 -0.00003 -3.05523 D80 0.08596 -0.00000 0.00000 -0.00003 -0.00003 0.08593 D81 0.09919 -0.00000 0.00000 -0.00004 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D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.073729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229540 5.328496 7.763833 2 9 0 -0.197831 7.355220 1.466908 3 9 0 3.059948 10.104031 4.835240 4 8 0 2.796909 5.893055 5.092818 5 1 0 1.849064 5.717082 5.063915 6 7 0 4.816670 6.251645 1.482630 7 7 0 4.790274 8.247137 2.541869 8 7 0 4.713041 7.232808 3.431500 9 7 0 1.925695 7.700853 8.772244 10 7 0 -0.170291 9.202916 15.904719 11 6 0 4.854870 7.605720 1.393744 12 6 0 4.716553 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285831 5.186106 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295018 7.348521 3.271155 17 6 0 0.562161 8.047798 2.329093 18 6 0 0.533550 9.442834 2.311034 19 6 0 1.361788 10.105875 3.179707 20 6 0 2.146557 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631287 23 6 0 1.761919 5.489021 9.381826 24 6 0 1.654000 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081499 26 6 0 1.073351 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714249 9.178112 12.514756 30 6 0 1.083352 8.686676 11.277192 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938606 8.132773 0.458304 33 1 0 4.646416 5.110381 3.289489 34 1 0 1.287032 6.270069 3.235121 35 1 0 -0.182627 9.943198 1.668755 36 1 0 2.664569 8.883028 6.637769 37 1 0 1.578555 4.616984 9.986529 38 1 0 1.218447 5.378683 12.031831 39 1 0 0.557678 6.246518 14.225628 40 1 0 0.572907 10.238835 12.662282 41 1 0 1.235118 9.356945 10.444277 42 1 0 4.766969 8.530575 5.010630 43 1 0 5.078323 6.830253 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788361 4.924796 4.227039 0.000000 5 H 2.754146 4.451038 4.556737 0.964474 0.000000 6 N 6.855579 5.134525 5.400643 4.152286 4.681671 7 N 6.507284 5.179985 3.420765 4.002818 4.627376 8 N 5.344464 5.290678 3.598211 2.868184 3.628300 9 N 2.595630 7.615561 4.749926 4.191101 4.206296 10 N 9.329756 14.555588 11.566322 11.690024 11.565114 11 C 7.256455 5.059435 4.615972 4.566352 5.106072 12 C 5.617722 5.250096 4.833608 3.010585 3.681879 13 C 4.293396 5.760379 2.964533 2.344420 3.188918 14 C 3.326190 4.902938 2.840674 1.410046 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515935 16 C 5.013780 2.341784 3.626869 2.773537 2.486473 17 C 6.301679 1.341870 4.092409 4.156343 3.816753 18 C 7.038266 2.367615 3.632009 5.045993 4.815616 19 C 6.677616 3.596136 2.371612 4.844318 4.800956 20 C 5.529828 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808655 2.871388 2.389893 2.666631 22 C 1.770532 6.641835 4.185422 2.858796 2.942179 23 C 1.691845 8.364763 6.607166 4.430580 4.324808 24 C 2.555268 8.506505 6.074565 4.887738 4.821969 25 C 3.985263 9.725372 7.072182 6.342839 6.253401 26 C 4.676120 10.802728 8.422730 7.290858 7.170853 27 C 6.050520 11.972140 9.432470 8.625968 8.497806 28 C 6.751804 12.173410 9.285629 9.112161 8.999172 29 C 6.299756 11.234312 8.082982 8.379394 8.293465 30 C 4.993478 9.982780 6.885825 6.999078 6.928898 31 C 8.174453 13.479077 10.526880 10.534769 10.414490 32 H 8.280928 5.291961 5.154880 5.575116 6.049172 33 H 5.090051 5.641617 5.462853 2.699120 3.367766 34 H 4.720605 2.551265 4.516955 2.423407 1.991522 35 H 8.016484 2.595881 4.535063 6.083215 5.789209 36 H 3.753928 6.104535 2.212755 3.368135 3.628399 37 H 2.422892 9.123455 7.670593 5.202034 5.051289 38 H 4.386415 10.841132 8.804031 7.134846 7.004574 39 H 6.737409 12.829067 10.455675 9.409958 9.267415 40 H 7.130965 11.586444 8.213777 9.007152 8.933645 41 H 4.939844 9.308781 5.945539 6.563219 6.524862 42 H 4.926661 6.211978 2.328185 3.293085 4.053733 43 H 3.972477 6.624391 3.892906 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879085 6.042508 0.000000 10 N 15.542729 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439289 12 C 1.315292 2.205942 1.346103 6.812639 14.354971 13 C 3.583750 2.420807 1.437490 4.706781 12.136728 14 C 4.254356 3.336908 2.455432 3.765437 11.339765 15 C 4.234540 3.160527 2.848282 4.617137 12.003299 16 C 4.099267 3.681872 3.423737 5.548322 12.852737 17 C 4.695052 4.238153 4.371420 6.594982 13.644354 18 C 5.405096 4.427491 4.858786 6.835189 13.614008 19 C 5.447144 3.951741 4.421403 6.113804 12.848678 20 C 4.899706 3.279307 3.446513 5.019426 12.061798 21 C 5.695304 4.533493 3.754650 2.374723 9.904249 22 C 6.711662 5.799089 4.865166 1.335208 8.877472 23 C 8.503552 7.972650 6.867044 2.300133 7.750779 24 C 8.872647 7.990544 7.034091 1.341539 6.842958 25 C 10.289837 9.285450 8.391418 2.432634 5.374863 26 C 11.312071 10.464116 9.485955 3.709130 4.818909 27 C 12.622416 11.674270 10.746392 4.846337 3.499266 28 C 13.001497 11.837233 11.033777 5.046356 2.586853 29 C 12.128556 10.813842 10.113361 4.201939 3.503552 30 C 10.761064 9.499492 8.766029 2.820666 4.822046 31 C 14.402324 13.182310 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853575 16.304532 33 H 2.143877 3.227827 2.128216 6.646312 14.110051 34 H 3.940801 4.081924 3.564122 5.754543 13.086026 35 H 6.217329 5.326227 5.866945 7.741621 14.255204 36 H 6.175045 4.658259 4.147243 2.549403 9.696139 37 H 9.245204 8.883475 7.722431 3.332453 7.688576 38 H 11.180113 10.537806 9.466555 4.064183 5.617171 39 H 13.435886 12.586802 11.608316 5.807405 3.477006 40 H 12.605230 11.143420 10.553873 4.837746 3.484087 41 H 10.138122 8.736067 8.110915 2.452597 5.640508 42 H 4.200331 2.485088 2.044690 4.786545 11.979555 43 H 4.005970 3.236945 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235463 3.204172 1.543209 0.000000 15 C 3.945983 3.584745 2.540366 1.564180 0.000000 16 C 4.032786 3.690711 3.547423 2.562194 1.394286 17 C 4.415615 4.629461 4.677443 3.829810 2.393157 18 C 4.784372 5.403010 5.065820 4.356963 2.793209 19 C 4.652103 5.274685 4.383099 3.827459 2.389575 20 C 4.227512 4.443646 3.127817 2.572947 1.390452 21 C 5.578417 4.615338 2.512266 1.468149 2.417826 22 C 6.774730 5.536215 3.601776 2.560506 3.595274 23 C 8.823616 7.255590 5.675864 4.728206 5.817853 24 C 8.984567 7.655019 5.721408 4.781718 5.731442 25 C 10.335470 9.078754 7.037486 6.144286 6.998135 26 C 11.466139 10.066733 8.153657 7.278972 8.208648 27 C 12.719262 11.384062 9.385849 8.532781 9.397464 28 C 12.954593 11.803933 9.644330 8.811686 9.543388 29 C 11.970549 10.979501 8.725722 7.905501 8.529463 30 C 10.633690 9.609288 7.388164 6.536247 7.203787 31 C 14.321660 13.210487 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846672 3.324620 4.000286 34 H 4.231323 3.466340 3.773959 2.785537 2.171339 35 H 5.560199 6.352278 6.136981 5.434889 3.870758 36 H 5.824837 5.205248 2.914419 2.183647 2.663480 37 H 9.669681 7.991216 6.587499 5.672425 6.775499 38 H 11.460897 9.914812 8.191453 7.325396 8.349439 39 H 13.600387 12.179936 10.264099 9.420154 10.329755 40 H 12.338900 11.504136 9.175750 8.395569 8.896444 41 H 9.903612 9.042851 6.749687 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792816 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473124 5.648858 6.066908 5.449582 4.267789 23 C 6.404376 7.597881 8.193756 7.742204 6.632961 24 C 6.512285 7.602087 7.967298 7.351421 6.275395 25 C 7.810473 8.811143 9.054544 8.380768 7.380128 26 C 8.933358 9.969967 10.305853 9.699061 8.690949 27 C 10.152216 11.125964 11.370031 10.721716 9.768517 28 C 10.383725 11.256230 11.329540 10.592237 9.718107 29 C 9.440808 10.249316 10.208755 9.403361 8.569495 30 C 8.119859 8.986005 9.014769 8.225626 7.324370 31 C 11.740385 12.564732 12.575972 11.820885 10.998217 32 H 4.669359 4.760288 4.955138 4.908441 4.749283 33 H 4.030071 5.121710 6.053362 5.979615 5.062424 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255201 8.452211 9.126560 8.746870 7.656163 38 H 8.979731 10.084543 10.558424 10.036284 8.987202 39 H 11.034426 12.032131 12.335906 11.728325 10.764681 40 H 9.852342 10.562933 10.381884 9.516262 8.771441 41 H 7.449230 8.247602 8.163897 7.304171 6.439727 42 H 4.059245 5.010401 5.103124 4.174818 2.929771 43 H 4.390557 5.616326 6.103945 5.444446 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481391 7.726613 9.834125 9.943756 11.270055 33 H 4.655814 5.336205 6.751316 7.325954 8.775360 34 H 3.866890 4.577495 6.214301 6.551381 7.915665 35 H 6.000128 7.045743 9.116601 8.856412 9.879494 36 H 1.080461 2.085984 4.456894 3.866958 4.915657 37 H 4.838147 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922917 7.113002 43 H 2.834317 3.580120 5.324622 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434869 13.667858 13.848535 12.817799 11.498615 33 H 9.651461 10.999991 11.537590 10.821918 9.449271 34 H 8.924787 10.199836 10.571801 9.741479 8.399785 35 H 11.126911 12.143266 12.047506 10.909880 9.772596 36 H 6.239840 7.305654 7.291439 6.199177 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309917 9.456485 9.568445 8.553113 7.270709 43 H 7.830589 9.082679 9.447208 8.639374 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198829 0.000000 33 H 12.957056 4.151606 0.000000 34 H 11.955943 4.951199 3.554335 0.000000 35 H 13.249052 5.565057 7.021578 4.255030 0.000000 36 H 8.605682 6.627211 5.419554 4.505905 5.824225 37 H 6.583627 10.697560 7.382788 6.956952 10.032731 38 H 4.569308 12.464796 9.394227 8.842023 11.410134 39 H 2.663251 14.570165 11.730632 11.014706 13.110628 40 H 2.666899 13.131333 11.434324 10.253411 11.023424 41 H 4.587896 10.720731 8.992288 7.842412 8.908618 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822108 5.149072 2.785746 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093584 4.774381 4.283360 4.942903 2.477055 42 H 2.681770 7.088142 8.474886 10.385145 8.891349 43 H 3.388165 6.151139 7.777209 9.899509 9.171052 41 42 43 41 H 0.000000 42 H 6.533098 0.000000 43 H 6.798361 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145659984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793072063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000027 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2239 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2360 1506. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000523 -0.000000071 0.000000023 2 9 -0.000000711 0.000000960 0.000000231 3 9 0.000000478 -0.000000139 0.000000008 4 8 -0.000000727 -0.000000065 -0.000000307 5 1 -0.000000779 0.000000205 -0.000000093 6 7 -0.000000183 -0.000000570 -0.000000304 7 7 -0.000000861 -0.000000636 -0.000000249 8 7 0.000000279 -0.000000657 -0.000000133 9 7 0.000000223 0.000000015 0.000000246 10 7 0.000001491 0.000000317 0.000000355 11 6 -0.000000782 -0.000000668 -0.000000363 12 6 -0.000002066 -0.000000443 -0.000000474 13 6 -0.000000024 -0.000000592 -0.000000256 14 6 -0.000000289 -0.000000353 -0.000000255 15 6 -0.000000189 0.000000208 -0.000000092 16 6 -0.000000449 0.000000418 0.000000156 17 6 -0.000000335 0.000000654 0.000000241 18 6 0.000000038 0.000000738 0.000000236 19 6 0.000000423 0.000000373 0.000000309 20 6 0.000000279 0.000000132 0.000000049 21 6 0.000000057 -0.000000026 -0.000000004 22 6 -0.000000115 -0.000000188 -0.000000127 23 6 -0.000000481 0.000000089 -0.000000045 24 6 0.000000136 -0.000000046 0.000000047 25 6 0.000000404 0.000000071 0.000000043 26 6 0.000000266 0.000000135 0.000000009 27 6 0.000000551 0.000000071 0.000000108 28 6 0.000000969 0.000000191 0.000000186 29 6 0.000001113 0.000000226 0.000000158 30 6 0.000000810 0.000000053 0.000000155 31 6 0.000001248 0.000000296 0.000000369 32 1 -0.000000515 -0.000000559 -0.000000283 33 1 -0.000001200 -0.000000595 -0.000000378 34 1 -0.000000803 0.000000424 0.000000068 35 1 0.000000121 0.000000974 0.000000342 36 1 0.000000363 -0.000000095 0.000000026 37 1 -0.000000573 0.000000086 -0.000000097 38 1 -0.000000084 0.000000075 0.000000015 39 1 0.000000416 0.000000164 0.000000144 40 1 0.000001438 0.000000247 0.000000311 41 1 0.000000926 0.000000135 0.000000184 42 1 0.000000083 -0.000000717 -0.000000232 43 1 -0.000000420 -0.000000837 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000084 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 DE= 4.09D-12 DEPred=-1.07D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00104 0.00379 0.00592 0.00720 0.01179 Eigenvalues --- 0.01214 0.01523 0.01606 0.01681 0.01841 Eigenvalues --- 0.01877 0.01909 0.02078 0.02114 0.02120 Eigenvalues --- 0.02124 0.02129 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02303 Eigenvalues --- 0.02354 0.02393 0.02428 0.02511 0.02543 Eigenvalues --- 0.02645 0.02934 0.03669 0.04342 0.05510 Eigenvalues --- 0.05602 0.06265 0.06319 0.07024 0.07699 Eigenvalues --- 0.08075 0.08302 0.09253 0.12794 0.13323 Eigenvalues --- 0.15337 0.15747 0.15853 0.15955 0.15975 Eigenvalues --- 0.15999 0.16005 0.16012 0.16028 0.16127 Eigenvalues --- 0.16260 0.16799 0.20665 0.21670 0.22048 Eigenvalues --- 0.22752 0.22973 0.23370 0.23619 0.23872 Eigenvalues --- 0.23968 0.24444 0.24814 0.24919 0.25011 Eigenvalues --- 0.25250 0.25415 0.25858 0.26271 0.26810 Eigenvalues --- 0.27749 0.30477 0.32896 0.34204 0.34696 Eigenvalues --- 0.34942 0.35494 0.35510 0.35797 0.35872 Eigenvalues --- 0.35926 0.35935 0.35978 0.36097 0.36307 Eigenvalues --- 0.36333 0.36477 0.36955 0.38396 0.40192 Eigenvalues --- 0.40925 0.41443 0.42007 0.42587 0.43005 Eigenvalues --- 0.43840 0.44785 0.45415 0.46165 0.46373 Eigenvalues --- 0.47232 0.47281 0.47402 0.48373 0.49273 Eigenvalues --- 0.50525 0.51780 0.52304 0.52687 0.53577 Eigenvalues --- 0.53734 0.54586 0.55467 0.56828 0.60366 Eigenvalues --- 0.62182 0.68125 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.47029881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04367532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91417 0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12289 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89460 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 0.00000 0.00000 -0.00000 -0.00000 1.24681 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03780 -0.00000 0.00000 -0.00000 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0.00008 0.09923 D82 -3.04287 0.00000 0.00000 0.00008 0.00008 -3.04279 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00341 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.084150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229516 5.328495 7.763830 2 9 0 -0.197817 7.355257 1.466887 3 9 0 3.059962 10.104032 4.835249 4 8 0 2.796883 5.893056 5.092811 5 1 0 1.849037 5.717094 5.063904 6 7 0 4.816671 6.251625 1.482637 7 7 0 4.790279 8.247118 2.541875 8 7 0 4.713036 7.232790 3.431507 9 7 0 1.925691 7.700853 8.772245 10 7 0 -0.170281 9.202909 15.904727 11 6 0 4.854880 7.605700 1.393751 12 6 0 4.716534 6.055234 2.779324 13 6 0 4.480666 7.502117 4.824289 14 6 0 2.996145 7.285830 5.186104 15 6 0 2.089120 8.057266 4.171780 16 6 0 1.295020 7.348540 3.271144 17 6 0 0.562176 8.047826 2.329078 18 6 0 0.533578 9.442862 2.311021 19 6 0 1.361815 10.105893 3.179701 20 6 0 2.146572 9.442794 4.069953 21 6 0 2.645186 7.810112 6.511781 22 6 0 2.261028 7.093777 7.631285 23 6 0 1.761899 5.489022 9.381824 24 6 0 1.653994 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081502 26 6 0 1.073433 6.442491 12.155706 27 6 0 0.703965 6.924038 13.397276 28 6 0 0.521518 8.297120 13.582493 29 6 0 0.714172 9.178102 12.514741 30 6 0 1.083274 8.686668 11.277176 31 6 0 0.139717 8.798046 14.864295 32 1 0 4.938630 8.132752 0.458312 33 1 0 4.646385 5.110364 3.289495 34 1 0 1.287025 6.270088 3.235108 35 1 0 -0.182588 9.943234 1.668735 36 1 0 2.664568 8.883027 6.637772 37 1 0 1.578523 4.616986 9.986526 38 1 0 1.218599 5.378697 12.031868 39 1 0 0.557829 6.246528 14.225667 40 1 0 0.572769 10.238819 12.662253 41 1 0 1.234978 9.356932 10.444245 42 1 0 4.766971 8.530557 5.010637 43 1 0 5.078306 6.830232 5.437957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046361 0.000000 3 F 5.663214 5.432749 0.000000 4 O 2.788364 4.924793 4.227040 0.000000 5 H 2.754156 4.451036 4.556737 0.964474 0.000000 6 N 6.855576 5.134525 5.400654 4.152285 4.681671 7 N 6.507280 5.179974 3.420773 4.002813 4.627371 8 N 5.344459 5.290672 3.598218 2.868181 3.628298 9 N 2.595630 7.615575 4.749925 4.191103 4.206302 10 N 9.329754 14.555610 11.566323 11.690026 11.565120 11 C 7.256453 5.059429 4.615983 4.566349 5.106069 12 C 5.617714 5.250086 4.833614 3.010579 3.681872 13 C 4.293392 5.760376 2.964537 2.344420 3.188918 14 C 3.326192 4.902937 2.840675 1.410046 1.947235 15 C 4.513172 3.611004 2.360504 2.456222 2.515935 16 C 5.013790 2.341784 3.626869 2.773535 2.486471 17 C 6.301691 1.341870 4.092409 4.156341 3.816752 18 C 7.038278 2.367615 3.632009 5.045992 4.815615 19 C 6.677625 3.596136 2.371612 4.844317 4.800955 20 C 5.529834 4.077981 1.362790 3.750970 3.867467 21 C 2.810486 5.808659 2.871388 2.389893 2.666632 22 C 1.770532 6.641845 4.185421 2.858798 2.942184 23 C 1.691845 8.364781 6.607166 4.430583 4.324818 24 C 2.555267 8.506523 6.074564 4.887740 4.821977 25 C 3.985263 9.725393 7.072180 6.342841 6.253408 26 C 4.676119 10.802781 8.422724 7.290860 7.170873 27 C 6.050519 11.972190 9.432465 8.625971 8.497823 28 C 6.751802 12.173432 9.285629 9.112162 8.999178 29 C 6.299754 11.234303 8.082987 8.379395 8.293460 30 C 4.993476 9.982767 6.885830 6.999078 6.928891 31 C 8.174451 13.479100 10.526880 10.534771 10.414496 32 H 8.280927 5.291957 5.154892 5.575115 6.049171 33 H 5.090041 5.641608 5.462857 2.699114 3.367760 34 H 4.720615 2.551265 4.516955 2.423404 1.991520 35 H 8.016498 2.595881 4.535063 6.083213 5.789208 36 H 3.753928 6.104538 2.212754 3.368135 3.628399 37 H 2.422894 9.123473 7.670593 5.202038 5.051299 38 H 4.386413 10.841211 8.804018 7.134848 7.004605 39 H 6.737408 12.829137 10.455667 9.409961 9.267440 40 H 7.130964 11.586413 8.213787 9.007152 8.933632 41 H 4.939842 9.308737 5.945551 6.563218 6.524843 42 H 4.926658 6.211974 2.328189 3.293085 4.053733 43 H 3.972469 6.624389 3.892909 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879083 6.042505 0.000000 10 N 15.542729 14.285884 13.539179 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205941 1.346103 6.812633 14.354965 13 C 3.583751 2.420806 1.437490 4.706777 12.136725 14 C 4.254358 3.336906 2.455431 3.765438 11.339766 15 C 4.234544 3.160522 2.848280 4.617144 12.003308 16 C 4.099268 3.681862 3.423733 5.548332 12.852751 17 C 4.695054 4.238143 4.371415 6.594995 13.644374 18 C 5.405099 4.427483 4.858783 6.835203 13.614031 19 C 5.447149 3.951738 4.421403 6.113814 12.848695 20 C 4.899713 3.279306 3.446515 5.019432 12.061808 21 C 5.695306 4.533492 3.754649 2.374723 9.904250 22 C 6.711662 5.799087 4.865163 1.335208 8.877473 23 C 8.503549 7.972646 6.867038 2.300133 7.750776 24 C 8.872645 7.990540 7.034085 1.341539 6.842957 25 C 10.289835 9.285447 8.391413 2.432634 5.374862 26 C 11.312058 10.464099 9.485933 3.709127 4.818909 27 C 12.622405 11.674255 10.746373 4.846335 3.499267 28 C 13.001496 11.837232 11.033773 5.046357 2.586853 29 C 12.128565 10.813854 10.113372 4.201942 3.503552 30 C 10.761073 9.499505 8.766041 2.820670 4.822046 31 C 14.402324 13.182310 12.412652 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304537 33 H 2.143877 3.227827 2.128216 6.646304 14.110042 34 H 3.940799 4.081913 3.564115 5.754552 13.086039 35 H 6.217330 5.326217 5.866941 7.741638 14.255233 36 H 6.175049 4.658261 4.147244 2.549402 9.696141 37 H 9.245203 8.883472 7.722427 3.332452 7.688570 38 H 11.180089 10.537775 9.466518 4.064176 5.617172 39 H 13.435869 12.586779 11.608289 5.807402 3.477006 40 H 12.605246 11.143443 10.553895 4.837751 3.484087 41 H 10.138140 8.736093 8.110942 2.452604 5.640508 42 H 4.200331 2.485089 2.044691 4.786541 11.979553 43 H 4.005970 3.236946 2.078778 4.670593 11.946988 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204169 1.543209 0.000000 15 C 3.945984 3.584742 2.540365 1.564180 0.000000 16 C 4.032782 3.690702 3.547420 2.562193 1.394286 17 C 4.415611 4.629453 4.677440 3.829810 2.393157 18 C 4.784370 5.403004 5.065819 4.356963 2.793209 19 C 4.652105 5.274683 4.383099 3.827459 2.389575 20 C 4.227517 4.443646 3.127818 2.572947 1.390452 21 C 5.578419 4.615335 2.512265 1.468149 2.417829 22 C 6.774730 5.536210 3.601772 2.560506 3.595280 23 C 8.823614 7.255582 5.675859 4.728208 5.817861 24 C 8.984565 7.655011 5.721402 4.781718 5.731450 25 C 10.335469 9.078747 7.037480 6.144286 6.998143 26 C 11.466127 10.066712 8.153632 7.278969 8.208665 27 C 12.719252 11.384043 9.385827 8.532779 9.397480 28 C 12.954594 11.803926 9.644326 8.811687 9.543396 29 C 11.970561 10.979506 8.725735 7.905505 8.529463 30 C 10.633701 9.609294 7.388179 6.536251 7.203785 31 C 14.321662 13.210481 11.014762 10.203595 10.893980 32 H 1.076961 3.122900 4.434996 5.180980 4.681373 33 H 3.140703 1.076092 2.846671 3.324616 4.000283 34 H 4.231317 3.466329 3.773955 2.785536 2.171339 35 H 5.560195 6.352271 6.136979 5.434889 3.870758 36 H 5.824841 5.205247 2.914420 2.183648 2.663482 37 H 9.669679 7.991210 6.587496 5.672427 6.775507 38 H 11.460873 9.914778 8.191409 7.325388 8.349462 39 H 13.600370 12.179910 10.264067 9.420150 10.329776 40 H 12.338919 11.504150 9.175777 8.395576 8.896439 41 H 9.903633 9.042869 6.749722 5.919394 6.462392 42 H 3.734294 3.332945 1.083690 2.171626 2.845799 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540865 4.678722 4.977062 4.245045 2.979394 22 C 4.473132 5.648868 6.066919 5.449590 4.267794 23 C 6.404389 7.597897 8.193771 7.742215 6.632968 24 C 6.512298 7.602103 7.967314 7.351433 6.275401 25 C 7.810487 8.811161 9.054563 8.380782 7.380136 26 C 8.933391 9.970010 10.305896 9.699089 8.690963 27 C 10.152246 11.126006 11.370073 10.721744 9.768531 28 C 10.383739 11.256249 11.329561 10.592253 9.718116 29 C 9.440804 10.249310 10.208752 9.403361 8.569497 30 C 8.119851 8.985996 9.014762 8.225624 7.324370 31 C 11.740398 12.564751 12.575994 11.820902 10.998226 32 H 4.669358 4.760287 4.955139 4.908447 4.749289 33 H 4.030064 5.121704 6.053357 5.979612 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866462 4.855441 3.892405 2.678684 37 H 7.255213 8.452226 9.126575 8.746881 7.656169 38 H 8.979778 10.084605 10.558483 10.036322 8.987219 39 H 11.034467 12.032187 12.335962 11.728361 10.764699 40 H 9.852325 10.562910 10.381864 9.516252 8.771439 41 H 7.449204 8.247567 8.163865 7.304152 6.439719 42 H 4.059241 5.010398 5.103121 4.174817 2.929770 43 H 4.390555 5.616324 6.103943 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016202 4.722810 3.012891 2.501913 1.397070 27 C 7.208572 5.974940 4.393444 3.767797 2.414685 28 C 7.398791 6.315916 5.202843 4.256126 2.788013 29 C 6.452576 5.530399 4.951991 3.747577 2.414446 30 C 5.090866 4.149329 3.778602 2.472138 1.397583 31 C 8.775983 7.727931 6.605952 5.684295 4.216198 32 H 6.481394 7.726615 9.834124 9.943757 11.270057 33 H 4.655810 5.336198 6.751305 7.325944 8.775350 34 H 3.866893 4.577501 6.214313 6.551393 7.915677 35 H 6.000134 7.045755 9.116621 8.856433 9.879519 36 H 1.080461 2.085984 4.456894 3.866956 4.915656 37 H 4.838148 3.485321 1.076911 2.222892 2.928428 38 H 6.198249 4.836660 2.707412 2.735019 2.157356 39 H 8.142844 6.863278 5.048408 4.641832 3.395250 40 H 6.929779 6.168642 5.893710 4.613159 3.395267 41 H 4.454842 3.753318 4.045629 2.656775 2.139391 42 H 2.697118 3.900242 6.114628 5.922911 7.112997 43 H 2.834314 3.580112 5.324611 5.508309 6.828121 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434861 13.667852 13.848539 12.817811 11.498627 33 H 9.651438 10.999970 11.537580 10.821920 9.449274 34 H 8.924820 10.199866 10.571813 9.741473 8.399776 35 H 11.126964 12.143318 12.047534 10.909878 9.772589 36 H 6.239833 7.305649 7.291440 6.199184 4.905418 37 H 2.879745 4.209580 5.252773 5.286091 4.298066 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309889 9.456460 9.568442 8.553132 7.270730 43 H 7.830549 9.082644 9.447198 8.639388 7.314583 31 32 33 34 35 31 C 0.000000 32 H 15.198834 0.000000 33 H 12.957047 4.151606 0.000000 34 H 11.955956 4.951195 3.554324 0.000000 35 H 13.249080 5.565055 7.021572 4.255030 0.000000 36 H 8.605683 6.627216 5.419552 4.505906 5.824230 37 H 6.583621 10.697560 7.382779 6.956964 10.032749 38 H 4.569309 12.464777 9.394190 8.842072 11.410208 39 H 2.663251 14.570153 11.730603 11.014748 13.110698 40 H 2.666898 13.131354 11.434334 10.253392 11.023401 41 H 4.587896 10.720752 8.992302 7.842383 8.908581 42 H 10.889335 4.572896 3.830743 4.513562 6.136945 43 H 10.822098 5.149071 2.785747 4.420420 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592983 2.212052 0.000000 39 H 8.304555 4.654841 2.450001 0.000000 40 H 6.519829 6.306827 4.943204 4.287525 0.000000 41 H 4.093600 4.774372 4.283360 4.942904 2.477055 42 H 2.681772 7.088139 8.474836 10.385107 8.891385 43 H 3.388164 6.151131 7.777143 9.899459 9.171084 41 42 43 41 H 0.000000 42 H 6.533144 0.000000 43 H 6.798405 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7142774987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6790187055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000065 0.000038 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 274. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3329 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3294 222. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000669 -0.000000018 -0.000000128 2 9 -0.000000650 0.000000977 0.000000277 3 9 0.000000618 -0.000000192 0.000000042 4 8 -0.000000597 -0.000000067 -0.000000021 5 1 -0.000000916 0.000000129 -0.000000023 6 7 -0.000001659 -0.000000538 -0.000000452 7 7 0.000000191 -0.000000600 -0.000000272 8 7 -0.000001130 -0.000000595 -0.000000475 9 7 0.000000262 0.000000016 -0.000000140 10 7 0.000001520 0.000000285 0.000000273 11 6 -0.000000509 -0.000000511 -0.000000252 12 6 -0.000000032 -0.000000694 -0.000000210 13 6 -0.000000463 -0.000000637 -0.000000253 14 6 -0.000000238 -0.000000063 -0.000000048 15 6 -0.000000112 -0.000000046 0.000000225 16 6 -0.000000551 0.000000428 -0.000000033 17 6 -0.000000368 0.000000807 0.000000184 18 6 0.000000097 0.000000678 0.000000323 19 6 0.000000190 0.000000437 0.000000022 20 6 0.000000231 0.000000209 0.000000104 21 6 -0.000000006 -0.000000183 -0.000000152 22 6 -0.000000067 -0.000000047 0.000000120 23 6 -0.000000277 -0.000000042 -0.000000114 24 6 0.000000064 -0.000000007 0.000000028 25 6 0.000000357 0.000000100 0.000000126 26 6 0.000000226 0.000000074 0.000000091 27 6 0.000000503 0.000000158 0.000000120 28 6 0.000000981 0.000000153 0.000000172 29 6 0.000001134 0.000000218 0.000000262 30 6 0.000000844 0.000000162 0.000000153 31 6 0.000001232 0.000000302 0.000000385 32 1 -0.000000590 -0.000000564 -0.000000296 33 1 -0.000001139 -0.000000618 -0.000000396 34 1 -0.000000833 0.000000423 0.000000026 35 1 0.000000153 0.000000935 0.000000420 36 1 0.000000362 -0.000000144 -0.000000003 37 1 -0.000000555 0.000000030 -0.000000073 38 1 -0.000000130 0.000000056 0.000000005 39 1 0.000000392 0.000000151 0.000000123 40 1 0.000001470 0.000000241 0.000000301 41 1 0.000000954 0.000000132 0.000000189 42 1 0.000000073 -0.000000693 -0.000000253 43 1 -0.000000366 -0.000000842 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000070 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 80 DE= -1.18D-11 DEPred=-3.08D-11 R= 3.83D-01 Trust test= 3.83D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00066 0.00413 0.00594 0.00734 0.01183 Eigenvalues --- 0.01217 0.01526 0.01610 0.01679 0.01841 Eigenvalues --- 0.01877 0.01923 0.02078 0.02116 0.02120 Eigenvalues --- 0.02126 0.02139 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02355 0.02417 0.02428 0.02511 0.02544 Eigenvalues --- 0.02661 0.03052 0.03676 0.04416 0.05511 Eigenvalues --- 0.05606 0.06313 0.06384 0.07028 0.07709 Eigenvalues --- 0.08081 0.08302 0.09251 0.12801 0.13324 Eigenvalues --- 0.15379 0.15755 0.15859 0.15963 0.15979 Eigenvalues --- 0.15999 0.16005 0.16013 0.16032 0.16127 Eigenvalues --- 0.16296 0.16813 0.20756 0.21754 0.22057 Eigenvalues --- 0.22796 0.22975 0.23405 0.23622 0.23876 Eigenvalues --- 0.24000 0.24453 0.24815 0.24918 0.25010 Eigenvalues --- 0.25256 0.25446 0.25861 0.26302 0.26859 Eigenvalues --- 0.27752 0.30579 0.32914 0.34211 0.34710 Eigenvalues --- 0.34943 0.35493 0.35511 0.35796 0.35873 Eigenvalues --- 0.35927 0.35947 0.35978 0.36097 0.36306 Eigenvalues --- 0.36343 0.36479 0.36983 0.38440 0.40247 Eigenvalues --- 0.40964 0.41447 0.42044 0.42612 0.43014 Eigenvalues --- 0.43867 0.44826 0.45447 0.46166 0.46367 Eigenvalues --- 0.47235 0.47302 0.47413 0.48418 0.49320 Eigenvalues --- 0.50574 0.51805 0.52327 0.52695 0.53618 Eigenvalues --- 0.53749 0.54592 0.55472 0.56834 0.60401 Eigenvalues --- 0.62197 0.68215 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.04133077D-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: 0.47684 0.52316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 0.00000 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-0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.479400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763832 2 9 0 -0.197825 7.355237 1.466899 3 9 0 3.059955 10.104032 4.835244 4 8 0 2.796898 5.893055 5.092814 5 1 0 1.849053 5.717088 5.063908 6 7 0 4.816672 6.251636 1.482633 7 7 0 4.790275 8.247129 2.541871 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170286 9.202913 15.904722 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716544 6.055244 2.779320 13 6 0 4.480671 7.502125 4.824286 14 6 0 2.996152 7.285831 5.186105 15 6 0 2.089119 8.057260 4.171783 16 6 0 1.295020 7.348529 3.271150 17 6 0 0.562168 8.047811 2.329087 18 6 0 0.533562 9.442847 2.311029 19 6 0 1.361799 10.105883 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761908 5.489022 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073388 6.442488 12.155694 27 6 0 0.703918 6.924036 13.397263 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714214 9.178108 12.514749 30 6 0 1.083316 8.686673 11.277185 31 6 0 0.139713 8.798050 14.864292 32 1 0 4.938617 8.132763 0.458307 33 1 0 4.646402 5.110374 3.289491 34 1 0 1.287030 6.270078 3.235115 35 1 0 -0.182611 9.943214 1.668748 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986527 38 1 0 1.218517 5.378689 12.031848 39 1 0 0.557747 6.246523 14.225646 40 1 0 0.572844 10.238828 12.662269 41 1 0 1.235054 9.356939 10.444262 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078316 6.830243 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754152 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400650 4.152286 4.681670 7 N 6.507282 5.179979 3.420769 4.002815 4.627372 8 N 5.344462 5.290675 3.598215 2.868182 3.628298 9 N 2.595630 7.615567 4.749925 4.191102 4.206300 10 N 9.329755 14.555597 11.566322 11.690026 11.565118 11 C 7.256454 5.059433 4.615978 4.566350 5.106069 12 C 5.617719 5.250091 4.833611 3.010581 3.681874 13 C 4.293395 5.760378 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515934 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816751 18 C 7.038270 2.367615 3.632009 5.045992 4.815614 19 C 6.677620 3.596136 2.371612 4.844317 4.800954 20 C 5.529830 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942182 23 C 1.691845 8.364769 6.607166 4.430582 4.324813 24 C 2.555267 8.506512 6.074564 4.887739 4.821974 25 C 3.985263 9.725380 7.072181 6.342841 6.253405 26 C 4.676120 10.802751 8.422727 7.290859 7.170864 27 C 6.050520 11.972162 9.432467 8.625970 8.497815 28 C 6.751803 12.173419 9.285629 9.112162 8.999176 29 C 6.299755 11.234307 8.082984 8.379395 8.293464 30 C 4.993477 9.982773 6.885826 6.999079 6.928896 31 C 8.174452 13.479086 10.526879 10.534771 10.414494 32 H 8.280928 5.291960 5.154887 5.575115 6.049170 33 H 5.090047 5.641612 5.462855 2.699116 3.367762 34 H 4.720609 2.551265 4.516955 2.423405 1.991520 35 H 8.016489 2.595881 4.535063 6.083213 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123461 7.670593 5.202036 5.051295 38 H 4.386414 10.841167 8.804025 7.134848 7.004589 39 H 6.737409 12.829098 10.455671 9.409960 9.267427 40 H 7.130965 11.586428 8.213781 9.007152 8.933640 41 H 4.939843 9.308759 5.945544 6.563219 6.524854 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254358 3.336907 2.455431 3.765438 11.339766 15 C 4.234543 3.160524 2.848281 4.617140 12.003303 16 C 4.099269 3.681866 3.423735 5.548326 12.852743 17 C 4.695054 4.238148 4.371418 6.594988 13.644362 18 C 5.405100 4.427487 4.858785 6.835195 13.614017 19 C 5.447148 3.951740 4.421404 6.113808 12.848684 20 C 4.899711 3.279306 3.446514 5.019428 12.061802 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374863 26 C 11.312065 10.464108 9.485945 3.709128 4.818909 27 C 12.622412 11.674263 10.746384 4.846336 3.499267 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128561 10.813847 10.113367 4.201940 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110047 34 H 3.940801 4.081917 3.564119 5.754547 13.086032 35 H 6.217332 5.326223 5.866944 7.741628 14.255215 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722430 3.332453 7.688574 38 H 11.180103 10.537792 9.466538 4.064179 5.617172 39 H 13.435879 12.586791 11.608304 5.807404 3.477006 40 H 12.605238 11.143430 10.553883 4.837748 3.484087 41 H 10.138131 8.736078 8.110927 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415614 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536212 3.601775 2.560506 3.595277 23 C 8.823616 7.255587 5.675863 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781719 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998138 26 C 11.466134 10.066723 8.153646 7.278971 8.208655 27 C 12.719258 11.384053 9.385839 8.532781 9.397470 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970555 10.979503 8.725728 7.905503 8.529463 30 C 10.633695 9.609291 7.388171 6.536249 7.203786 31 C 14.321661 13.210484 11.014765 10.203595 10.893975 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785536 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183648 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460886 9.914796 8.191433 7.325392 8.349449 39 H 13.600380 12.179924 10.264085 9.420153 10.329764 40 H 12.338909 11.504142 9.175763 8.395572 8.896441 41 H 9.903622 9.042859 6.749703 5.919390 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473128 5.648862 6.066912 5.449585 4.267791 23 C 6.404381 7.597887 8.193761 7.742208 6.632963 24 C 6.512290 7.602093 7.967304 7.351425 6.275397 25 C 7.810479 8.811150 9.054551 8.380773 7.380131 26 C 8.933373 9.969985 10.305871 9.699073 8.690955 27 C 10.152229 11.125982 11.370049 10.721727 9.768522 28 C 10.383731 11.256237 11.329548 10.592243 9.718110 29 C 9.440805 10.249312 10.208752 9.403359 8.569495 30 C 8.119854 8.986000 9.014764 8.225623 7.324369 31 C 11.740390 12.564739 12.575980 11.820891 10.998221 32 H 4.669359 4.760288 4.955140 4.908446 4.749287 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255205 8.452216 9.126565 8.746874 7.656165 38 H 8.979752 10.084571 10.558449 10.036300 8.987209 39 H 11.034444 12.032155 12.335930 11.728340 10.764689 40 H 9.852333 10.562921 10.381873 9.516256 8.771439 41 H 7.449218 8.247585 8.163881 7.304161 6.439722 42 H 4.059243 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481393 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751311 7.325950 8.775356 34 H 3.866891 4.577498 6.214306 6.551386 7.915670 35 H 6.000130 7.045747 9.116608 8.856420 9.879503 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735020 2.157357 39 H 8.142847 6.863280 5.048407 4.641832 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922915 7.113000 43 H 2.834316 3.580117 5.324619 5.508317 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434866 13.667856 13.848537 12.817805 11.498621 33 H 9.651451 10.999982 11.537585 10.821919 9.449272 34 H 8.924802 10.199849 10.571806 9.741476 8.399780 35 H 11.126933 12.143287 12.047516 10.909877 9.772590 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252777 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309905 9.456474 9.568444 8.553122 7.270719 43 H 7.830572 9.082664 9.447204 8.639381 7.314574 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951197 3.554329 0.000000 35 H 13.249063 5.565059 7.021575 4.255030 0.000000 36 H 8.605682 6.627214 5.419552 4.505906 5.824227 37 H 6.583624 10.697561 7.382785 6.956957 10.032737 38 H 4.569308 12.464787 9.394210 8.842046 11.410166 39 H 2.663251 14.570160 11.730619 11.014725 13.110657 40 H 2.666899 13.131343 11.434329 10.253402 11.023411 41 H 4.587896 10.720741 8.992295 7.842398 8.908599 42 H 10.889336 4.572897 3.830742 4.513564 6.136948 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304559 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942904 2.477055 42 H 2.681771 7.088142 8.474864 10.385128 8.891366 43 H 3.388164 6.151138 7.777180 9.899487 9.171067 41 42 43 41 H 0.000000 42 H 6.533120 0.000000 43 H 6.798382 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144229263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791641345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000035 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2796 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2476 1690. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000602 -0.000000050 -0.000000165 2 9 -0.000000675 0.000000974 0.000000258 3 9 0.000000546 -0.000000191 0.000000014 4 8 -0.000000746 -0.000000124 -0.000000124 5 1 -0.000000760 0.000000176 -0.000000042 6 7 -0.000001152 -0.000000578 -0.000000372 7 7 -0.000000200 -0.000000609 -0.000000264 8 7 -0.000000620 -0.000000613 -0.000000332 9 7 0.000000266 -0.000000020 -0.000000065 10 7 0.000001505 0.000000307 0.000000332 11 6 -0.000000583 -0.000000549 -0.000000283 12 6 -0.000000753 -0.000000620 -0.000000328 13 6 -0.000000296 -0.000000623 -0.000000259 14 6 -0.000000293 -0.000000136 -0.000000041 15 6 -0.000000155 0.000000153 0.000000044 16 6 -0.000000487 0.000000442 0.000000077 17 6 -0.000000386 0.000000707 0.000000195 18 6 0.000000049 0.000000688 0.000000266 19 6 0.000000356 0.000000428 0.000000198 20 6 0.000000242 0.000000117 0.000000089 21 6 0.000000005 -0.000000157 -0.000000010 22 6 -0.000000051 0.000000003 -0.000000047 23 6 -0.000000347 -0.000000026 -0.000000050 24 6 0.000000071 0.000000078 0.000000009 25 6 0.000000380 0.000000103 0.000000107 26 6 0.000000222 0.000000091 0.000000119 27 6 0.000000511 0.000000232 0.000000163 28 6 0.000000960 0.000000212 0.000000236 29 6 0.000001100 0.000000147 0.000000294 30 6 0.000000819 0.000000175 0.000000192 31 6 0.000001290 0.000000220 0.000000181 32 1 -0.000000563 -0.000000557 -0.000000289 33 1 -0.000001161 -0.000000598 -0.000000394 34 1 -0.000000816 0.000000440 0.000000033 35 1 0.000000137 0.000000954 0.000000371 36 1 0.000000369 -0.000000179 -0.000000006 37 1 -0.000000573 -0.000000001 -0.000000038 38 1 -0.000000099 0.000000035 -0.000000003 39 1 0.000000412 0.000000167 0.000000100 40 1 0.000001462 0.000000203 0.000000288 41 1 0.000000939 0.000000117 0.000000179 42 1 0.000000074 -0.000000720 -0.000000256 43 1 -0.000000399 -0.000000818 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 81 DE= -1.18D-11 DEPred=-2.48D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00091 0.00380 0.00593 0.00726 0.01180 Eigenvalues --- 0.01216 0.01525 0.01606 0.01679 0.01841 Eigenvalues --- 0.01877 0.01912 0.02078 0.02112 0.02120 Eigenvalues --- 0.02123 0.02128 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02304 Eigenvalues --- 0.02355 0.02406 0.02429 0.02511 0.02544 Eigenvalues --- 0.02649 0.02995 0.03674 0.04379 0.05512 Eigenvalues --- 0.05605 0.06275 0.06347 0.07024 0.07700 Eigenvalues --- 0.08076 0.08302 0.09251 0.12795 0.13323 Eigenvalues --- 0.15346 0.15752 0.15858 0.15952 0.15976 Eigenvalues --- 0.15999 0.16004 0.16013 0.16028 0.16127 Eigenvalues --- 0.16252 0.16800 0.20676 0.21710 0.22051 Eigenvalues --- 0.22752 0.22974 0.23379 0.23622 0.23877 Eigenvalues --- 0.23986 0.24445 0.24814 0.24919 0.25010 Eigenvalues --- 0.25247 0.25435 0.25858 0.26289 0.26848 Eigenvalues --- 0.27752 0.30525 0.32927 0.34205 0.34687 Eigenvalues --- 0.34941 0.35494 0.35510 0.35798 0.35873 Eigenvalues --- 0.35926 0.35940 0.35978 0.36095 0.36303 Eigenvalues --- 0.36332 0.36478 0.36957 0.38393 0.40245 Eigenvalues --- 0.40940 0.41441 0.42004 0.42589 0.43002 Eigenvalues --- 0.43858 0.44801 0.45420 0.46166 0.46388 Eigenvalues --- 0.47233 0.47292 0.47421 0.48408 0.49284 Eigenvalues --- 0.50534 0.51801 0.52316 0.52689 0.53566 Eigenvalues --- 0.53737 0.54589 0.55464 0.56833 0.60408 Eigenvalues --- 0.62221 0.68106 1.28978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.90001865D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.14890719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12900 0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D9 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D10 -0.01344 0.00000 0.00000 0.00000 0.00000 -0.01344 D11 3.12943 0.00000 0.00000 0.00000 0.00000 3.12943 D12 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D13 -3.02474 0.00000 0.00000 0.00000 0.00000 -3.02474 D14 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D15 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D16 0.01861 -0.00000 0.00000 -0.00000 -0.00000 0.01861 D17 -3.12419 -0.00000 0.00000 -0.00000 -0.00000 -3.12420 D18 3.01355 -0.00000 0.00000 -0.00000 -0.00000 3.01355 D19 -0.12926 0.00000 0.00000 0.00000 0.00000 -0.12926 D20 1.73793 0.00000 0.00000 0.00000 0.00000 1.73793 D21 -0.36814 0.00000 0.00000 0.00000 0.00000 -0.36814 D22 -2.46107 0.00000 0.00000 0.00000 0.00000 -2.46107 D23 -1.24345 -0.00000 0.00000 -0.00000 -0.00000 -1.24345 D24 2.93367 -0.00000 0.00000 -0.00000 -0.00000 2.93367 D25 0.84073 -0.00000 0.00000 -0.00000 -0.00000 0.84073 D26 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 0.00000 0.00000 0.00000 0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03779 D45 0.08902 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0.00000 0.00000 0.00000 -3.10333 D64 0.11110 0.00000 0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00000 0.00000 -3.10361 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05519 0.00000 0.00000 0.00000 0.00000 -3.05519 D80 0.08597 0.00000 0.00000 0.00000 0.00000 0.08597 D81 0.09919 -0.00000 0.00000 0.00000 0.00000 0.09919 D82 -3.04283 -0.00000 0.00000 0.00000 0.00000 -3.04283 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.234927D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763831 2 9 0 -0.197825 7.355238 1.466900 3 9 0 3.059956 10.104031 4.835244 4 8 0 2.796898 5.893055 5.092815 5 1 0 1.849052 5.717087 5.063909 6 7 0 4.816670 6.251636 1.482632 7 7 0 4.790276 8.247129 2.541871 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170287 9.202913 15.904722 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716544 6.055244 2.779320 13 6 0 4.480671 7.502125 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057260 4.171783 16 6 0 1.295020 7.348530 3.271150 17 6 0 0.562168 8.047811 2.329087 18 6 0 0.533563 9.442848 2.311029 19 6 0 1.361801 10.105884 3.179705 20 6 0 2.146565 9.442788 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261035 7.093778 7.631286 23 6 0 1.761908 5.489022 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073390 6.442489 12.155694 27 6 0 0.703920 6.924037 13.397263 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714212 9.178108 12.514748 30 6 0 1.083314 8.686673 11.277184 31 6 0 0.139713 8.798049 14.864291 32 1 0 4.938616 8.132764 0.458307 33 1 0 4.646402 5.110373 3.289491 34 1 0 1.287029 6.270078 3.235116 35 1 0 -0.182610 9.943215 1.668748 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986527 38 1 0 1.218520 5.378690 12.031849 39 1 0 0.557750 6.246524 14.225647 40 1 0 0.572840 10.238827 12.662268 41 1 0 1.235050 9.356939 10.444261 42 1 0 4.766971 8.530566 5.010633 43 1 0 5.078316 6.830242 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400648 4.152286 4.681671 7 N 6.507282 5.179980 3.420768 4.002816 4.627373 8 N 5.344462 5.290675 3.598214 2.868183 3.628299 9 N 2.595630 7.615566 4.749925 4.191101 4.206299 10 N 9.329755 14.555596 11.566323 11.690025 11.565117 11 C 7.256454 5.059433 4.615976 4.566351 5.106070 12 C 5.617719 5.250092 4.833610 3.010582 3.681876 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816752 18 C 7.038270 2.367615 3.632009 5.045993 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942181 23 C 1.691845 8.364769 6.607166 4.430582 4.324812 24 C 2.555267 8.506512 6.074564 4.887739 4.821973 25 C 3.985263 9.725380 7.072181 6.342840 6.253405 26 C 4.676120 10.802751 8.422727 7.290859 7.170863 27 C 6.050520 11.972162 9.432468 8.625969 8.497814 28 C 6.751803 12.173419 9.285629 9.112162 8.999175 29 C 6.299755 11.234306 8.082984 8.379394 8.293463 30 C 4.993477 9.982771 6.885827 6.999078 6.928895 31 C 8.174452 13.479085 10.526880 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575116 6.049171 33 H 5.090047 5.641613 5.462855 2.699118 3.367763 34 H 4.720609 2.551265 4.516955 2.423406 1.991521 35 H 8.016488 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123461 7.670593 5.202036 5.051294 38 H 4.386414 10.841168 8.804025 7.134847 7.004589 39 H 6.737409 12.829099 10.455671 9.409960 9.267427 40 H 7.130965 11.586427 8.213782 9.007152 8.933639 41 H 4.939843 9.308757 5.945545 6.563219 6.524853 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542729 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583750 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681868 3.423735 5.548326 12.852743 17 C 4.695053 4.238149 4.371418 6.594987 13.644362 18 C 5.405098 4.427487 4.858785 6.835194 13.614017 19 C 5.447146 3.951740 4.421403 6.113808 12.848685 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312065 10.464108 9.485945 3.709129 4.818909 27 C 12.622411 11.674263 10.746383 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813848 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081919 3.564119 5.754547 13.086031 35 H 6.217330 5.326223 5.866944 7.741628 14.255215 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688573 38 H 11.180102 10.537792 9.466538 4.064179 5.617172 39 H 13.435879 12.586791 11.608303 5.807404 3.477006 40 H 12.605238 11.143431 10.553884 4.837748 3.484087 41 H 10.138131 8.736079 8.110928 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204171 1.543209 0.000000 15 C 3.945983 3.584744 2.540365 1.564180 0.000000 16 C 4.032784 3.690707 3.547421 2.562193 1.394286 17 C 4.415613 4.629458 4.677442 3.829810 2.393157 18 C 4.784371 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255587 5.675862 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335469 9.078751 7.037483 6.144286 6.998138 26 C 11.466133 10.066724 8.153646 7.278970 8.208655 27 C 12.719257 11.384054 9.385839 8.532780 9.397470 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970555 10.979504 8.725729 7.905503 8.529463 30 C 10.633695 9.609291 7.388172 6.536249 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000285 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460885 9.914796 8.191432 7.325392 8.349449 39 H 13.600379 12.179924 10.264084 9.420152 10.329764 40 H 12.338909 11.504143 9.175764 8.395572 8.896441 41 H 9.903622 9.042860 6.749705 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404381 7.597887 8.193761 7.742208 6.632963 24 C 6.512290 7.602093 7.967304 7.351425 6.275397 25 C 7.810479 8.811150 9.054551 8.380773 7.380131 26 C 8.933373 9.969985 10.305872 9.699073 8.690955 27 C 10.152229 11.125982 11.370049 10.721728 9.768522 28 C 10.383730 11.256237 11.329548 10.592243 9.718110 29 C 9.440805 10.249311 10.208751 9.403359 8.569495 30 C 8.119854 8.985999 9.014764 8.225623 7.324369 31 C 11.740390 12.564739 12.575980 11.820892 10.998221 32 H 4.669358 4.760287 4.955138 4.908444 4.749285 33 H 4.030068 5.121708 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255205 8.452216 9.126565 8.746874 7.656165 38 H 8.979752 10.084571 10.558450 10.036301 8.987209 39 H 11.034445 12.032156 12.335930 11.728341 10.764689 40 H 9.852332 10.562920 10.381872 9.516256 8.771439 41 H 7.449216 8.247583 8.163879 7.304160 6.439722 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214305 6.551386 7.915670 35 H 6.000130 7.045747 9.116608 8.856420 9.879503 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508317 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817804 11.498621 33 H 9.651451 10.999982 11.537586 10.821920 9.449273 34 H 8.924802 10.199849 10.571805 9.741475 8.399780 35 H 11.126934 12.143288 12.047516 10.909876 9.772590 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252776 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309904 9.456473 9.568444 8.553123 7.270719 43 H 7.830571 9.082664 9.447204 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554330 0.000000 35 H 13.249063 5.565057 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505906 5.824227 37 H 6.583624 10.697561 7.382785 6.956957 10.032737 38 H 4.569308 12.464786 9.394210 8.842046 11.410167 39 H 2.663251 14.570159 11.730619 11.014725 13.110658 40 H 2.666898 13.131343 11.434330 10.253401 11.023410 41 H 4.587896 10.720741 8.992296 7.842397 8.908598 42 H 10.889336 4.572897 3.830742 4.513565 6.136947 43 H 10.822104 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304559 4.654841 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093592 4.774377 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474862 10.385127 8.891367 43 H 3.388164 6.151138 7.777178 9.899486 9.171069 41 42 43 41 H 0.000000 42 H 6.533121 0.000000 43 H 6.798384 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144730019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792142090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2671 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000577 -0.000000059 -0.000000079 2 9 -0.000000694 0.000000947 0.000000229 3 9 0.000000506 -0.000000167 0.000000017 4 8 -0.000000709 -0.000000100 -0.000000184 5 1 -0.000000789 0.000000186 -0.000000064 6 7 -0.000000744 -0.000000569 -0.000000319 7 7 -0.000000488 -0.000000597 -0.000000288 8 7 -0.000000333 -0.000000639 -0.000000276 9 7 0.000000244 -0.000000055 0.000000078 10 7 0.000001499 0.000000320 0.000000338 11 6 -0.000000621 -0.000000609 -0.000000310 12 6 -0.000001213 -0.000000570 -0.000000395 13 6 -0.000000224 -0.000000596 -0.000000243 14 6 -0.000000282 -0.000000201 -0.000000120 15 6 -0.000000165 0.000000134 0.000000014 16 6 -0.000000450 0.000000421 0.000000108 17 6 -0.000000356 0.000000666 0.000000204 18 6 0.000000040 0.000000706 0.000000242 19 6 0.000000351 0.000000497 0.000000253 20 6 0.000000282 0.000000108 0.000000089 21 6 0.000000017 -0.000000109 -0.000000055 22 6 -0.000000087 -0.000000073 -0.000000014 23 6 -0.000000396 0.000000033 -0.000000047 24 6 0.000000097 0.000000040 0.000000025 25 6 0.000000381 0.000000080 0.000000075 26 6 0.000000205 0.000000094 0.000000027 27 6 0.000000486 0.000000099 0.000000103 28 6 0.000000964 0.000000209 0.000000214 29 6 0.000001174 0.000000217 0.000000203 30 6 0.000000872 0.000000113 0.000000168 31 6 0.000001255 0.000000267 0.000000324 32 1 -0.000000542 -0.000000562 -0.000000284 33 1 -0.000001175 -0.000000588 -0.000000390 34 1 -0.000000812 0.000000435 0.000000040 35 1 0.000000115 0.000000969 0.000000362 36 1 0.000000366 -0.000000144 0.000000006 37 1 -0.000000564 0.000000067 -0.000000090 38 1 -0.000000135 0.000000072 0.000000005 39 1 0.000000380 0.000000153 0.000000121 40 1 0.000001482 0.000000239 0.000000309 41 1 0.000000963 0.000000123 0.000000204 42 1 0.000000075 -0.000000722 -0.000000250 43 1 -0.000000397 -0.000000830 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001499 RMS 0.000000477 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 0.000000061 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 82 Trust test= 0.00D+00 RLast= 6.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00037 0.00424 0.00600 0.00749 0.01185 Eigenvalues --- 0.01222 0.01538 0.01610 0.01680 0.01842 Eigenvalues --- 0.01877 0.01929 0.02079 0.02118 0.02120 Eigenvalues --- 0.02128 0.02149 0.02182 0.02188 0.02221 Eigenvalues --- 0.02228 0.02237 0.02254 0.02259 0.02305 Eigenvalues --- 0.02359 0.02429 0.02480 0.02520 0.02545 Eigenvalues --- 0.02689 0.03042 0.03678 0.04460 0.05515 Eigenvalues --- 0.05617 0.06330 0.06442 0.07119 0.07819 Eigenvalues --- 0.08085 0.08305 0.09253 0.12804 0.13324 Eigenvalues --- 0.15499 0.15768 0.15869 0.15965 0.15982 Eigenvalues --- 0.16000 0.16005 0.16013 0.16033 0.16129 Eigenvalues --- 0.16319 0.17008 0.20783 0.21882 0.22089 Eigenvalues --- 0.22779 0.22978 0.23397 0.23627 0.23886 Eigenvalues --- 0.24018 0.24481 0.24818 0.24921 0.25010 Eigenvalues --- 0.25261 0.25491 0.25864 0.26326 0.26913 Eigenvalues --- 0.27764 0.30763 0.32950 0.34219 0.34735 Eigenvalues --- 0.34945 0.35498 0.35517 0.35798 0.35873 Eigenvalues --- 0.35928 0.35940 0.35979 0.36099 0.36312 Eigenvalues --- 0.36359 0.36485 0.37034 0.38472 0.40359 Eigenvalues --- 0.41078 0.41472 0.42083 0.42624 0.43023 Eigenvalues --- 0.43869 0.44822 0.45454 0.46167 0.46412 Eigenvalues --- 0.47236 0.47312 0.47446 0.48453 0.49318 Eigenvalues --- 0.50591 0.51829 0.52314 0.52697 0.53649 Eigenvalues --- 0.53921 0.54613 0.55509 0.56834 0.60427 Eigenvalues --- 0.62288 0.68225 1.28982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-9.50512200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.00850 0.99150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.740047D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763831 2 9 0 -0.197826 7.355237 1.466900 3 9 0 3.059956 10.104031 4.835244 4 8 0 2.796898 5.893055 5.092815 5 1 0 1.849053 5.717087 5.063909 6 7 0 4.816670 6.251636 1.482632 7 7 0 4.790276 8.247129 2.541871 8 7 0 4.713039 7.232800 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170286 9.202913 15.904722 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716545 6.055244 2.779320 13 6 0 4.480672 7.502125 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057260 4.171784 16 6 0 1.295020 7.348529 3.271151 17 6 0 0.562167 8.047810 2.329088 18 6 0 0.533562 9.442847 2.311030 19 6 0 1.361800 10.105883 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261035 7.093778 7.631286 23 6 0 1.761908 5.489022 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073388 6.442488 12.155694 27 6 0 0.703918 6.924036 13.397263 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714214 9.178108 12.514749 30 6 0 1.083316 8.686673 11.277185 31 6 0 0.139713 8.798050 14.864291 32 1 0 4.938615 8.132764 0.458307 33 1 0 4.646404 5.110374 3.289491 34 1 0 1.287029 6.270078 3.235116 35 1 0 -0.182611 9.943214 1.668749 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986526 38 1 0 1.218516 5.378690 12.031848 39 1 0 0.557746 6.246523 14.225646 40 1 0 0.572844 10.238828 12.662269 41 1 0 1.235054 9.356939 10.444262 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078317 6.830243 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134526 5.400648 4.152286 4.681670 7 N 6.507282 5.179980 3.420768 4.002816 4.627373 8 N 5.344463 5.290676 3.598214 2.868183 3.628299 9 N 2.595630 7.615566 4.749925 4.191102 4.206299 10 N 9.329755 14.555596 11.566323 11.690025 11.565117 11 C 7.256454 5.059433 4.615976 4.566350 5.106070 12 C 5.617719 5.250092 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816752 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942181 23 C 1.691845 8.364768 6.607166 4.430582 4.324812 24 C 2.555267 8.506511 6.074565 4.887739 4.821973 25 C 3.985263 9.725379 7.072181 6.342840 6.253405 26 C 4.676120 10.802750 8.422727 7.290859 7.170863 27 C 6.050520 11.972160 9.432468 8.625969 8.497814 28 C 6.751803 12.173418 9.285629 9.112162 8.999175 29 C 6.299755 11.234306 8.082984 8.379394 8.293463 30 C 4.993477 9.982772 6.885827 6.999078 6.928895 31 C 8.174452 13.479085 10.526880 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575115 6.049170 33 H 5.090048 5.641614 5.462855 2.699118 3.367763 34 H 4.720608 2.551265 4.516955 2.423406 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123460 7.670593 5.202036 5.051293 38 H 4.386414 10.841166 8.804025 7.134847 7.004588 39 H 6.737409 12.829097 10.455671 9.409960 9.267426 40 H 7.130965 11.586428 8.213782 9.007152 8.933639 41 H 4.939843 9.308758 5.945544 6.563219 6.524854 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542729 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583750 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681868 3.423735 5.548326 12.852742 17 C 4.695053 4.238149 4.371418 6.594987 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614016 19 C 5.447147 3.951740 4.421404 6.113807 12.848684 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312065 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674263 10.746384 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113367 4.201941 3.503552 30 C 10.761068 9.499498 8.766035 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081919 3.564119 5.754546 13.086031 35 H 6.217331 5.326223 5.866944 7.741627 14.255214 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180103 10.537792 9.466539 4.064180 5.617172 39 H 13.435879 12.586791 11.608304 5.807404 3.477006 40 H 12.605238 11.143430 10.553884 4.837748 3.484087 41 H 10.138131 8.736078 8.110928 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204171 1.543209 0.000000 15 C 3.945983 3.584744 2.540365 1.564180 0.000000 16 C 4.032784 3.690707 3.547422 2.562193 1.394286 17 C 4.415613 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274685 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466134 10.066724 8.153646 7.278970 8.208655 27 C 12.719257 11.384054 9.385840 8.532780 9.397470 28 C 12.954594 11.803930 9.644329 8.811686 9.543391 29 C 11.970554 10.979504 8.725728 7.905503 8.529463 30 C 10.633695 9.609291 7.388172 6.536249 7.203785 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000285 34 H 4.231320 3.466336 3.773957 2.785537 2.171339 35 H 5.560198 6.352276 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587499 5.672426 6.775501 38 H 11.460886 9.914797 8.191433 7.325392 8.349449 39 H 13.600379 12.179925 10.264085 9.420152 10.329763 40 H 12.338908 11.504143 9.175763 8.395572 8.896441 41 H 9.903622 9.042860 6.749704 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648861 6.066912 5.449584 4.267791 23 C 6.404380 7.597886 8.193760 7.742207 6.632963 24 C 6.512289 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054550 8.380773 7.380131 26 C 8.933372 9.969984 10.305870 9.699072 8.690954 27 C 10.152228 11.125981 11.370048 10.721727 9.768522 28 C 10.383730 11.256236 11.329547 10.592243 9.718110 29 C 9.440805 10.249311 10.208751 9.403359 8.569495 30 C 8.119854 8.985999 9.014763 8.225623 7.324369 31 C 11.740390 12.564738 12.575979 11.820891 10.998220 32 H 4.669358 4.760287 4.955139 4.908444 4.749285 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255204 8.452215 9.126564 8.746873 7.656165 38 H 8.979751 10.084570 10.558448 10.036299 8.987208 39 H 11.034444 12.032154 12.335929 11.728339 10.764688 40 H 9.852333 10.562921 10.381872 9.516256 8.771439 41 H 7.449217 8.247584 8.163880 7.304160 6.439722 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751312 7.325951 8.775357 34 H 3.866891 4.577497 6.214305 6.551385 7.915670 35 H 6.000130 7.045747 9.116607 8.856419 9.879502 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735021 2.157357 39 H 8.142846 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324620 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817804 11.498620 33 H 9.651452 10.999983 11.537586 10.821920 9.449273 34 H 8.924801 10.199848 10.571805 9.741475 8.399780 35 H 11.126932 12.143286 12.047515 10.909876 9.772590 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209581 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309905 9.456474 9.568444 8.553122 7.270719 43 H 7.830572 9.082665 9.447205 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554331 0.000000 35 H 13.249062 5.565057 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419553 4.505906 5.824227 37 H 6.583624 10.697561 7.382786 6.956956 10.032736 38 H 4.569308 12.464787 9.394211 8.842045 11.410165 39 H 2.663251 14.570159 11.730620 11.014724 13.110656 40 H 2.666898 13.131342 11.434329 10.253402 11.023410 41 H 4.587896 10.720741 8.992295 7.842398 8.908598 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304560 4.654841 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474864 10.385128 8.891366 43 H 3.388164 6.151138 7.777180 9.899487 9.171068 41 42 43 41 H 0.000000 42 H 6.533120 0.000000 43 H 6.798383 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144778038 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792190112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 3361 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3165 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 1 cycles NFock= 1 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000552 -0.000000085 -0.000000202 2 9 -0.000000648 0.000001012 0.000000298 3 9 0.000000497 -0.000000212 -0.000000013 4 8 -0.000000694 -0.000000115 -0.000000190 5 1 -0.000000815 0.000000176 -0.000000051 6 7 -0.000000881 -0.000000578 -0.000000378 7 7 -0.000000380 -0.000000648 -0.000000276 8 7 -0.000000379 -0.000000606 -0.000000307 9 7 0.000000239 0.000000101 -0.000000025 10 7 0.000001498 0.000000307 0.000000343 11 6 -0.000000617 -0.000000538 -0.000000291 12 6 -0.000001140 -0.000000567 -0.000000340 13 6 -0.000000225 -0.000000623 -0.000000276 14 6 -0.000000236 -0.000000157 -0.000000136 15 6 -0.000000212 0.000000219 -0.000000024 16 6 -0.000000522 0.000000420 0.000000061 17 6 -0.000000348 0.000000776 0.000000191 18 6 0.000000168 0.000000893 0.000000381 19 6 0.000000332 -0.000000098 0.000000185 20 6 0.000000175 0.000000371 -0.000000004 21 6 0.000000037 -0.000000100 -0.000000104 22 6 -0.000000089 -0.000000080 -0.000000020 23 6 -0.000000382 -0.000000061 0.000000011 24 6 0.000000090 0.000000006 0.000000100 25 6 0.000000381 0.000000106 0.000000085 26 6 0.000000257 0.000000064 0.000000163 27 6 0.000000546 0.000000230 0.000000169 28 6 0.000000958 0.000000215 0.000000231 29 6 0.000001065 0.000000148 0.000000288 30 6 0.000000775 0.000000205 0.000000183 31 6 0.000001284 0.000000235 0.000000210 32 1 -0.000000546 -0.000000573 -0.000000276 33 1 -0.000001179 -0.000000608 -0.000000387 34 1 -0.000000813 0.000000424 0.000000050 35 1 0.000000173 0.000000914 0.000000406 36 1 0.000000363 -0.000000115 0.000000009 37 1 -0.000000582 -0.000000025 -0.000000021 38 1 -0.000000074 0.000000021 -0.000000005 39 1 0.000000433 0.000000152 0.000000113 40 1 0.000001440 0.000000221 0.000000279 41 1 0.000000925 0.000000131 0.000000150 42 1 0.000000073 -0.000000719 -0.000000242 43 1 -0.000000395 -0.000000837 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000061 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 83 DE= 2.73D-12 DEPred=-1.74D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 3.42D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00131 0.00309 0.00593 0.00702 0.01174 Eigenvalues --- 0.01216 0.01523 0.01597 0.01678 0.01842 Eigenvalues --- 0.01877 0.01919 0.02074 0.02089 0.02119 Eigenvalues --- 0.02120 0.02128 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02304 Eigenvalues --- 0.02358 0.02423 0.02442 0.02513 0.02544 Eigenvalues --- 0.02665 0.02995 0.03670 0.04371 0.05513 Eigenvalues --- 0.05601 0.06211 0.06285 0.07026 0.07676 Eigenvalues --- 0.08070 0.08300 0.09256 0.12789 0.13331 Eigenvalues --- 0.15296 0.15749 0.15857 0.15916 0.15974 Eigenvalues --- 0.16000 0.16004 0.16012 0.16022 0.16128 Eigenvalues --- 0.16188 0.16805 0.20568 0.21695 0.22049 Eigenvalues --- 0.22730 0.22973 0.23374 0.23621 0.23876 Eigenvalues --- 0.23972 0.24436 0.24812 0.24921 0.25008 Eigenvalues --- 0.25232 0.25435 0.25855 0.26284 0.26871 Eigenvalues --- 0.27762 0.30501 0.32914 0.34240 0.34689 Eigenvalues --- 0.34940 0.35499 0.35513 0.35799 0.35873 Eigenvalues --- 0.35928 0.35934 0.35979 0.36095 0.36291 Eigenvalues --- 0.36322 0.36489 0.36943 0.38459 0.40252 Eigenvalues --- 0.40968 0.41460 0.42020 0.42595 0.43009 Eigenvalues --- 0.43822 0.44804 0.45452 0.46168 0.46399 Eigenvalues --- 0.47228 0.47291 0.47447 0.48415 0.49297 Eigenvalues --- 0.50568 0.51807 0.52310 0.52697 0.53484 Eigenvalues --- 0.53737 0.54597 0.55505 0.56834 0.60419 Eigenvalues --- 0.62369 0.68056 1.28976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-6.67175550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55480 0.44520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 -0.00000 0.00000 0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 -0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 -0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 -0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 -0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 -0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.953471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229522 5.328496 7.763831 2 9 0 -0.197809 7.355238 1.466873 3 9 0 3.059939 10.104036 4.835247 4 8 0 2.796885 5.893058 5.092812 5 1 0 1.849039 5.717091 5.063905 6 7 0 4.816685 6.251631 1.482644 7 7 0 4.790279 8.247126 2.541878 8 7 0 4.713036 7.232800 3.431511 9 7 0 1.925684 7.700853 8.772245 10 7 0 -0.170267 9.202910 15.904731 11 6 0 4.854888 7.605706 1.393756 12 6 0 4.716545 6.055242 2.779331 13 6 0 4.480660 7.502128 4.824292 14 6 0 2.996138 7.285834 5.186104 15 6 0 2.089112 8.057262 4.171776 16 6 0 1.295021 7.348531 3.271136 17 6 0 0.562176 8.047812 2.329068 18 6 0 0.533568 9.442848 2.311010 19 6 0 1.361797 10.105885 3.179694 20 6 0 2.146555 9.442791 4.069949 21 6 0 2.645174 7.810115 6.511779 22 6 0 2.261023 7.093779 7.631285 23 6 0 1.761908 5.489021 9.381826 24 6 0 1.653993 6.826238 9.752530 25 6 0 1.265336 7.314879 11.081503 26 6 0 1.073395 6.442487 12.155698 27 6 0 0.703930 6.924034 13.397268 28 6 0 0.521525 8.297120 13.582496 29 6 0 0.714218 9.178106 12.514754 30 6 0 1.083315 8.686671 11.277188 31 6 0 0.139728 8.798047 14.864299 32 1 0 4.938639 8.132757 0.458315 33 1 0 4.646399 5.110373 3.289503 34 1 0 1.287033 6.270080 3.235101 35 1 0 -0.182600 9.943215 1.668723 36 1 0 2.664548 8.883030 6.637769 37 1 0 1.578542 4.616984 9.986529 38 1 0 1.218525 5.378688 12.031851 39 1 0 0.557763 6.246521 14.225652 40 1 0 0.572847 10.238825 12.662275 41 1 0 1.235048 9.356938 10.444265 42 1 0 4.766958 8.530570 5.010638 43 1 0 5.078301 6.830247 5.437963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046368 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754156 4.451039 4.556737 0.964474 0.000000 6 N 6.855575 5.134525 5.400660 4.152287 4.681676 7 N 6.507279 5.179973 3.420780 4.002815 4.627374 8 N 5.344456 5.290670 3.598222 2.868181 3.628300 9 N 2.595630 7.615585 4.749924 4.191102 4.206301 10 N 9.329755 14.555631 11.566319 11.690026 11.565122 11 C 7.256452 5.059430 4.615989 4.566351 5.106074 12 C 5.617712 5.250087 4.833619 3.010581 3.681877 13 C 4.293388 5.760374 2.964539 2.344420 3.188918 14 C 3.326191 4.902937 2.840675 1.410046 1.947235 15 C 4.513174 3.611004 2.360504 2.456222 2.515935 16 C 5.013795 2.341784 3.626869 2.773535 2.486474 17 C 6.301696 1.341870 4.092409 4.156341 3.816754 18 C 7.038282 2.367614 3.632009 5.045992 4.815617 19 C 6.677627 3.596135 2.371612 4.844317 4.800955 20 C 5.529835 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808661 2.871387 2.389893 2.666631 22 C 1.770532 6.641851 4.185420 2.858797 2.942183 23 C 1.691845 8.364791 6.607165 4.430583 4.324818 24 C 2.555267 8.506535 6.074563 4.887740 4.821977 25 C 3.985263 9.725407 7.072179 6.342841 6.253409 26 C 4.676120 10.802780 8.422725 7.290860 7.170868 27 C 6.050520 11.972193 9.432465 8.625970 8.497820 28 C 6.751803 12.173451 9.285626 9.112162 8.999180 29 C 6.299755 11.234336 8.082981 8.379395 8.293467 30 C 4.993477 9.982799 6.885824 6.999079 6.928899 31 C 8.174452 13.479119 10.526876 10.534771 10.414498 32 H 8.280927 5.291959 5.154900 5.575117 6.049176 33 H 5.090038 5.641609 5.462861 2.699116 3.367764 34 H 4.720620 2.551265 4.516955 2.423404 1.991525 35 H 8.016502 2.595881 4.535063 6.083213 5.789209 36 H 3.753928 6.104539 2.212753 3.368135 3.628398 37 H 2.422893 9.123486 7.670592 5.202037 5.051300 38 H 4.386415 10.841195 8.804023 7.134848 7.004594 39 H 6.737409 12.829130 10.455669 9.409961 9.267432 40 H 7.130965 11.586458 8.213779 9.007152 8.933643 41 H 4.939843 9.308784 5.945542 6.563219 6.524856 42 H 4.926655 6.211971 2.328190 3.293085 4.053733 43 H 3.972463 6.624388 3.892910 2.490445 3.436157 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042503 0.000000 10 N 15.542727 14.285881 13.539173 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812633 14.354961 13 C 3.583751 2.420806 1.437490 4.706774 12.136717 14 C 4.254360 3.336908 2.455432 3.765438 11.339765 15 C 4.234548 3.160526 2.848282 4.617147 12.003314 16 C 4.099270 3.681863 3.423731 5.548339 12.852763 17 C 4.695056 4.238145 4.371415 6.595003 13.644389 18 C 5.405104 4.427487 4.858785 6.835209 13.614044 19 C 5.447155 3.951744 4.421406 6.113818 12.848703 20 C 4.899718 3.279313 3.446518 5.019434 12.061811 21 C 5.695308 4.533494 3.754650 2.374723 9.904249 22 C 6.711662 5.799087 4.865162 1.335208 8.877473 23 C 8.503547 7.972645 6.867035 2.300133 7.750778 24 C 8.872644 7.990540 7.034083 1.341539 6.842958 25 C 10.289834 9.285446 8.391410 2.432634 5.374862 26 C 11.312061 10.464105 9.485938 3.709129 4.818909 27 C 12.622407 11.674259 10.746376 4.846336 3.499266 28 C 13.001494 11.837230 11.033768 5.046356 2.586853 29 C 12.128559 10.813846 10.113361 4.201940 3.503552 30 C 10.761068 9.499497 8.766030 2.820668 4.822045 31 C 14.402321 13.182307 12.412647 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853579 16.304537 33 H 2.143877 3.227827 2.128216 6.646303 14.110036 34 H 3.940799 4.081912 3.564113 5.754559 13.086051 35 H 6.217336 5.326222 5.866943 7.741645 14.255250 36 H 6.175052 4.658265 4.147246 2.549402 9.696138 37 H 9.245199 8.883469 7.722422 3.332453 7.688574 38 H 11.180097 10.537787 9.466530 4.064180 5.617172 39 H 13.435874 12.586787 11.608295 5.807404 3.477006 40 H 12.605238 11.143430 10.553879 4.837748 3.484087 41 H 10.138132 8.736079 8.110924 2.452600 5.640508 42 H 4.200331 2.485088 2.044690 4.786538 11.979545 43 H 4.005970 3.236945 2.078778 4.670587 11.946976 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235466 3.204171 1.543209 0.000000 15 C 3.945988 3.584745 2.540365 1.564180 0.000000 16 C 4.032784 3.690704 3.547419 2.562193 1.394286 17 C 4.415614 4.629456 4.677439 3.829809 2.393157 18 C 4.784376 5.403009 5.065819 4.356963 2.793209 19 C 4.652113 5.274688 4.383099 3.827458 2.389575 20 C 4.227524 4.443651 3.127819 2.572947 1.390452 21 C 5.578421 4.615336 2.512265 1.468149 2.417830 22 C 6.774731 5.536209 3.601770 2.560506 3.595282 23 C 8.823613 7.255579 5.675854 4.728207 5.817864 24 C 8.984565 7.655010 5.721398 4.781719 5.731454 25 C 10.335469 9.078745 7.037475 6.144286 6.998147 26 C 11.466131 10.066716 8.153637 7.278971 8.208665 27 C 12.719255 11.384045 9.385830 8.532781 9.397481 28 C 12.954593 11.803923 9.644319 8.811686 9.543401 29 C 11.970556 10.979498 8.725720 7.905503 8.529473 30 C 10.633696 9.609286 7.388164 6.536249 7.203795 31 C 14.321660 13.210477 11.014755 10.203594 10.893985 32 H 1.076961 3.122900 4.434997 5.180982 4.681378 33 H 3.140703 1.076092 2.846672 3.324618 4.000285 34 H 4.231317 3.466329 3.773953 2.785535 2.171339 35 H 5.560201 6.352276 6.136979 5.434889 3.870758 36 H 5.824845 5.205249 2.914421 2.183648 2.663482 37 H 9.669677 7.991205 6.587490 5.672426 6.775511 38 H 11.460882 9.914787 8.191424 7.325392 8.349459 39 H 13.600376 12.179915 10.264075 9.420153 10.329774 40 H 12.338911 11.504138 9.175755 8.395572 8.896451 41 H 9.903625 9.042856 6.749697 5.919390 6.462407 42 H 3.734293 3.332945 1.083690 2.171625 2.845798 43 H 4.123938 2.792817 1.088665 2.146252 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759677 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540867 4.678724 4.977063 4.245045 2.979394 22 C 4.473137 5.648873 6.066923 5.449592 4.267795 23 C 6.404396 7.597905 8.193778 7.742219 6.632970 24 C 6.512306 7.602112 7.967322 7.351438 6.275404 25 C 7.810496 8.811172 9.054572 8.380788 7.380139 26 C 8.933391 9.970009 10.305894 9.699088 8.690963 27 C 10.152248 11.126007 11.370073 10.721744 9.768531 28 C 10.383750 11.256263 11.329573 10.592260 9.718119 29 C 9.440824 10.249336 10.208776 9.403376 8.569503 30 C 8.119872 8.986022 9.014787 8.225639 7.324377 31 C 11.740410 12.564766 12.576007 11.820909 10.998230 32 H 4.669360 4.760290 4.955146 4.908456 4.749297 33 H 4.030065 5.121706 6.053361 5.979616 5.062427 34 H 1.079083 2.122887 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945187 4.866463 4.855441 3.892405 2.678684 37 H 7.255221 8.452236 9.126584 8.746886 7.656172 38 H 8.979770 10.084594 10.558471 10.036314 8.987217 39 H 11.034464 12.032181 12.335955 11.728357 10.764697 40 H 9.852351 10.562945 10.381897 9.516273 8.771448 41 H 7.449233 8.247606 8.163902 7.304176 6.439730 42 H 4.059240 5.010396 5.103120 4.174816 2.929770 43 H 4.390554 5.616323 6.103943 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391840 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722812 3.012891 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778605 2.472138 1.397583 31 C 8.775982 7.727931 6.605954 5.684295 4.216198 32 H 6.481397 7.726617 9.834125 9.943758 11.270058 33 H 4.655811 5.336196 6.751301 7.325941 8.775347 34 H 3.866895 4.577507 6.214321 6.551401 7.915687 35 H 6.000135 7.045760 9.116628 8.856442 9.879529 36 H 1.080461 2.085983 4.456894 3.866957 4.915655 37 H 4.838148 3.485322 1.076911 2.222893 2.928431 38 H 6.198255 4.836664 2.707411 2.735021 2.157357 39 H 8.142846 6.863280 5.048408 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454836 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900239 6.114624 5.922908 7.112992 43 H 2.834313 3.580107 5.324604 5.508302 6.828112 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848539 12.817809 11.498625 33 H 9.651440 10.999971 11.537576 10.821911 9.449265 34 H 8.924820 10.199868 10.571824 9.741493 8.399797 35 H 11.126961 12.143318 12.047548 10.909907 9.772618 36 H 6.239836 7.305650 7.291439 6.199179 4.905412 37 H 2.879744 4.209581 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309896 9.456464 9.568435 8.553114 7.270711 43 H 7.830555 9.082646 9.447187 8.639365 7.314559 31 32 33 34 35 31 C 0.000000 32 H 15.198834 0.000000 33 H 12.957042 4.151606 0.000000 34 H 11.955968 4.951195 3.554325 0.000000 35 H 13.249096 5.565063 7.021576 4.255030 0.000000 36 H 8.605681 6.627220 5.419553 4.505907 5.824230 37 H 6.583625 10.697559 7.382773 6.956973 10.032759 38 H 4.569308 12.464786 9.394199 8.842063 11.410192 39 H 2.663251 14.570159 11.730607 11.014744 13.110689 40 H 2.666898 13.131348 11.434321 10.253419 11.023442 41 H 4.587896 10.720747 8.992289 7.842413 8.908625 42 H 10.889327 4.572896 3.830743 4.513560 6.136944 43 H 10.822086 5.149071 2.785748 4.420419 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304559 4.654841 2.450000 0.000000 40 H 6.519821 6.306833 4.943204 4.287525 0.000000 41 H 4.093590 4.774377 4.283360 4.942904 2.477055 42 H 2.681773 7.088134 8.474855 10.385118 8.891358 43 H 3.388164 6.151122 7.777163 9.899469 9.171052 41 42 43 41 H 0.000000 42 H 6.533113 0.000000 43 H 6.798369 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584495 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7138841365 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6786253526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2124 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1928 1812. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000000051 -0.000000127 2 9 -0.000000697 0.000000966 0.000000258 3 9 0.000000597 -0.000000177 0.000000034 4 8 -0.000000814 -0.000000063 -0.000000081 5 1 -0.000000700 0.000000178 -0.000000052 6 7 -0.000001324 -0.000000570 -0.000000353 7 7 -0.000000064 -0.000000570 -0.000000209 8 7 -0.000000769 -0.000000571 -0.000000299 9 7 0.000000195 -0.000000030 0.000000117 10 7 0.000001489 0.000000316 0.000000346 11 6 -0.000000611 -0.000000632 -0.000000303 12 6 -0.000000519 -0.000000634 -0.000000380 13 6 -0.000000341 -0.000000583 -0.000000290 14 6 -0.000000228 -0.000000355 -0.000000108 15 6 -0.000000146 0.000000249 0.000000054 16 6 -0.000000501 0.000000402 0.000000121 17 6 -0.000000405 0.000000632 0.000000178 18 6 0.000000001 0.000000683 0.000000224 19 6 0.000000370 0.000000583 0.000000192 20 6 0.000000266 0.000000019 0.000000121 21 6 0.000000033 -0.000000100 -0.000000010 22 6 -0.000000048 -0.000000135 -0.000000034 23 6 -0.000000351 0.000000092 0.000000011 24 6 0.000000091 -0.000000001 -0.000000092 25 6 0.000000399 0.000000052 0.000000093 26 6 0.000000237 0.000000120 0.000000015 27 6 0.000000542 0.000000062 0.000000099 28 6 0.000000949 0.000000228 0.000000236 29 6 0.000001125 0.000000215 0.000000174 30 6 0.000000852 0.000000099 0.000000155 31 6 0.000001258 0.000000268 0.000000330 32 1 -0.000000585 -0.000000542 -0.000000281 33 1 -0.000001158 -0.000000591 -0.000000396 34 1 -0.000000812 0.000000439 0.000000012 35 1 0.000000116 0.000000960 0.000000361 36 1 0.000000384 -0.000000124 -0.000000015 37 1 -0.000000563 0.000000092 -0.000000114 38 1 -0.000000117 0.000000088 0.000000010 39 1 0.000000398 0.000000168 0.000000127 40 1 0.000001452 0.000000235 0.000000309 41 1 0.000000933 0.000000115 0.000000197 42 1 0.000000095 -0.000000706 -0.000000246 43 1 -0.000000405 -0.000000826 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001489 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000050 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 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 84 DE= 5.46D-12 DEPred=-3.95D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00082 0.00415 0.00593 0.00719 0.01182 Eigenvalues --- 0.01211 0.01516 0.01611 0.01678 0.01842 Eigenvalues --- 0.01876 0.01917 0.02077 0.02105 0.02119 Eigenvalues --- 0.02121 0.02129 0.02182 0.02188 0.02222 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02356 0.02388 0.02428 0.02511 0.02543 Eigenvalues --- 0.02651 0.03019 0.03678 0.04387 0.05512 Eigenvalues --- 0.05614 0.06296 0.06371 0.07022 0.07666 Eigenvalues --- 0.08081 0.08300 0.09251 0.12793 0.13312 Eigenvalues --- 0.15213 0.15747 0.15868 0.15961 0.15977 Eigenvalues --- 0.16001 0.16005 0.16012 0.16031 0.16127 Eigenvalues --- 0.16266 0.16739 0.20662 0.21732 0.22048 Eigenvalues --- 0.22746 0.22971 0.23379 0.23619 0.23880 Eigenvalues --- 0.24026 0.24443 0.24814 0.24919 0.25011 Eigenvalues --- 0.25252 0.25432 0.25862 0.26304 0.26903 Eigenvalues --- 0.27779 0.30469 0.32899 0.34250 0.34732 Eigenvalues --- 0.34944 0.35493 0.35509 0.35798 0.35873 Eigenvalues --- 0.35926 0.35936 0.35980 0.36098 0.36312 Eigenvalues --- 0.36331 0.36492 0.37022 0.38432 0.40291 Eigenvalues --- 0.40886 0.41477 0.42065 0.42592 0.43014 Eigenvalues --- 0.43879 0.44781 0.45449 0.46168 0.46396 Eigenvalues --- 0.47236 0.47306 0.47441 0.48518 0.49354 Eigenvalues --- 0.50529 0.51828 0.52310 0.52707 0.53488 Eigenvalues --- 0.53727 0.54579 0.55452 0.56831 0.60408 Eigenvalues --- 0.62441 0.68216 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.08963862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84126 0.15874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 -0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 -0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 -0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 -0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59119 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 -0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 -0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 -0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 -0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 -0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 -0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 -0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 -0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 -0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 -0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 -0.00000 -0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 -0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 -0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 -0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 -0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 -0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 -0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 -0.00000 -0.00000 -0.00000 1.91961 A18 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 -0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83265 A22 1.94153 0.00000 0.00000 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-0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 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 0.000022 0.000004 NO Predicted change in Energy=-1.006212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229535 5.328494 7.763832 2 9 0 -0.197840 7.355240 1.466921 3 9 0 3.059970 10.104029 4.835242 4 8 0 2.796906 5.893053 5.092816 5 1 0 1.849061 5.717086 5.063913 6 7 0 4.816661 6.251637 1.482625 7 7 0 4.790274 8.247129 2.541865 8 7 0 4.713041 7.232799 3.431496 9 7 0 1.925704 7.700853 8.772245 10 7 0 -0.170306 9.202915 15.904714 11 6 0 4.854865 7.605712 1.393740 12 6 0 4.716543 6.055243 2.779312 13 6 0 4.480679 7.502123 4.824281 14 6 0 2.996162 7.285828 5.186106 15 6 0 2.089124 8.057259 4.171789 16 6 0 1.295017 7.348530 3.271161 17 6 0 0.562161 8.047812 2.329103 18 6 0 0.533558 9.442849 2.311045 19 6 0 1.361803 10.105883 3.179715 20 6 0 2.146572 9.442787 4.069958 21 6 0 2.645206 7.810111 6.511783 22 6 0 2.261046 7.093777 7.631287 23 6 0 1.761912 5.489022 9.381825 24 6 0 1.654002 6.826239 9.752528 25 6 0 1.265336 7.314881 11.081498 26 6 0 1.073387 6.442490 12.155692 27 6 0 0.703912 6.924038 13.397259 28 6 0 0.521506 8.297124 13.582485 29 6 0 0.714207 9.178109 12.514743 30 6 0 1.083314 8.686673 11.277181 31 6 0 0.139698 8.798051 14.864284 32 1 0 4.938601 8.132765 0.458300 33 1 0 4.646403 5.110373 3.289483 34 1 0 1.287024 6.270078 3.235127 35 1 0 -0.182619 9.943217 1.668769 36 1 0 2.664587 8.883026 6.637772 37 1 0 1.578537 4.616985 9.986526 38 1 0 1.218518 5.378691 12.031847 39 1 0 0.557739 6.246525 14.225642 40 1 0 0.572834 10.238828 12.662262 41 1 0 1.235053 9.356939 10.444258 42 1 0 4.766981 8.530564 5.010628 43 1 0 5.078326 6.830239 5.437943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046342 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754147 4.451034 4.556738 0.964474 0.000000 6 N 6.855580 5.134530 5.400642 4.152285 4.681668 7 N 6.507284 5.179986 3.420761 4.002816 4.627372 8 N 5.344466 5.290680 3.598209 2.868183 3.628298 9 N 2.595630 7.615553 4.749927 4.191101 4.206297 10 N 9.329755 14.555567 11.566325 11.690024 11.565112 11 C 7.256456 5.059438 4.615969 4.566350 5.106068 12 C 5.617723 5.250097 4.833606 3.010583 3.681875 13 C 4.293399 5.760381 2.964532 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513164 3.611004 2.360504 2.456223 2.515935 16 C 5.013777 2.341784 3.626869 2.773537 2.486470 17 C 6.301675 1.341870 4.092409 4.156342 3.816750 18 C 7.038263 2.367615 3.632009 5.045993 4.815614 19 C 6.677615 3.596135 2.371612 4.844318 4.800955 20 C 5.529827 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808653 2.871389 2.389893 2.666632 22 C 1.770532 6.641829 4.185423 2.858797 2.942180 23 C 1.691845 8.364753 6.607167 4.430581 4.324809 24 C 2.555267 8.506495 6.074566 4.887739 4.821969 25 C 3.985263 9.725359 7.072183 6.342840 6.253400 26 C 4.676120 10.802729 8.422729 7.290858 7.170858 27 C 6.050520 11.972137 9.432470 8.625969 8.497809 28 C 6.751803 12.173393 9.285631 9.112161 8.999170 29 C 6.299755 11.234281 8.082987 8.379394 8.293458 30 C 4.993477 9.982749 6.885829 6.999078 6.928890 31 C 8.174452 13.479057 10.526882 10.534769 10.414488 32 H 8.280928 5.291965 5.154877 5.575115 6.049168 33 H 5.090052 5.641618 5.462851 2.699118 3.367763 34 H 4.720601 2.551265 4.516955 2.423406 1.991518 35 H 8.016480 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104533 2.212756 3.368135 3.628401 37 H 2.422893 9.123443 7.670594 5.202035 5.051289 38 H 4.386414 10.841148 8.804027 7.134847 7.004584 39 H 6.737409 12.829073 10.455673 9.409959 9.267422 40 H 7.130964 11.586401 8.213784 9.007151 8.933634 41 H 4.939843 9.308736 5.945547 6.563218 6.524849 42 H 4.926663 6.211980 2.328184 3.293085 4.053733 43 H 3.972482 6.624392 3.892905 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042509 0.000000 10 N 15.542732 14.285888 13.539187 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439292 12 C 1.315292 2.205942 1.346103 6.812639 14.354974 13 C 3.583750 2.420806 1.437490 4.706784 12.136735 14 C 4.254356 3.336907 2.455431 3.765437 11.339766 15 C 4.234540 3.160524 2.848281 4.617134 12.003294 16 C 4.099269 3.681871 3.423738 5.548316 12.852726 17 C 4.695055 4.238152 4.371421 6.594976 13.644339 18 C 5.405098 4.427489 4.858787 6.835183 13.613994 19 C 5.447143 3.951738 4.421402 6.113800 12.848669 20 C 4.899705 3.279303 3.446512 5.019424 12.061795 21 C 5.695304 4.533491 3.754650 2.374723 9.904250 22 C 6.711663 5.799089 4.865167 1.335208 8.877473 23 C 8.503554 7.972652 6.867047 2.300133 7.750778 24 C 8.872648 7.990544 7.034092 1.341539 6.842958 25 C 10.289838 9.285451 8.391420 2.432634 5.374863 26 C 11.312068 10.464111 9.485950 3.709129 4.818909 27 C 12.622414 11.674267 10.746389 4.846336 3.499266 28 C 13.001499 11.837236 11.033781 5.046357 2.586853 29 C 12.128562 10.813850 10.113372 4.201941 3.503552 30 C 10.761070 9.499500 8.766039 2.820668 4.822046 31 C 14.402327 13.182313 12.412660 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853574 16.304534 33 H 2.143877 3.227827 2.128216 6.646312 14.110054 34 H 3.940804 4.081923 3.564124 5.754537 13.086014 35 H 6.217331 5.326225 5.866946 7.741615 14.255186 36 H 6.175045 4.658257 4.147242 2.549403 9.696141 37 H 9.245208 8.883477 7.722436 3.332453 7.688573 38 H 11.180106 10.537795 9.466543 4.064179 5.617172 39 H 13.435883 12.586795 11.608310 5.807404 3.477006 40 H 12.605239 11.143433 10.553888 4.837748 3.484087 41 H 10.138131 8.736080 8.110931 2.452601 5.640508 42 H 4.200332 2.485089 2.044691 4.786547 11.979564 43 H 4.005970 3.236946 2.078778 4.670606 11.947009 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235462 3.204170 1.543209 0.000000 15 C 3.945981 3.584743 2.540366 1.564181 0.000000 16 C 4.032786 3.690710 3.547424 2.562194 1.394286 17 C 4.415616 4.629461 4.677444 3.829810 2.393157 18 C 4.784372 5.403009 5.065821 4.356964 2.793209 19 C 4.652101 5.274683 4.383099 3.827459 2.389575 20 C 4.227510 4.443644 3.127817 2.572947 1.390452 21 C 5.578416 4.615336 2.512266 1.468149 2.417825 22 C 6.774730 5.536215 3.601778 2.560506 3.595273 23 C 8.823617 7.255592 5.675868 4.728207 5.817850 24 C 8.984567 7.655020 5.721411 4.781718 5.731439 25 C 10.335471 9.078756 7.037490 6.144286 6.998131 26 C 11.466135 10.066729 8.153652 7.278970 8.208649 27 C 12.719259 11.384059 9.385846 8.532780 9.397463 28 C 12.954595 11.803935 9.644336 8.811686 9.543383 29 C 11.970555 10.979508 8.725735 7.905503 8.529455 30 C 10.633695 9.609295 7.388178 6.536249 7.203778 31 C 14.321663 13.210490 11.014773 10.203594 10.893966 32 H 1.076961 3.122900 4.434996 5.180977 4.681369 33 H 3.140703 1.076092 2.846671 3.324618 4.000285 34 H 4.231324 3.466341 3.773960 2.785537 2.171339 35 H 5.560199 6.352277 6.136982 5.434889 3.870758 36 H 5.824836 5.205246 2.914418 2.183647 2.663479 37 H 9.669683 7.991220 6.587505 5.672426 6.775496 38 H 11.460888 9.914802 8.191439 7.325392 8.349443 39 H 13.600382 12.179930 10.264092 9.420152 10.329756 40 H 12.338909 11.504147 9.175770 8.395572 8.896433 41 H 9.903621 9.042863 6.749710 5.919389 6.462390 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792816 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736219 2.386544 1.359446 0.000000 21 C 3.540860 4.678717 4.977056 4.245041 2.979391 22 C 4.473121 5.648854 6.066905 5.449580 4.267788 23 C 6.404371 7.597874 8.193749 7.742200 6.632959 24 C 6.512279 7.602079 7.967291 7.351417 6.275392 25 C 7.810466 8.811133 9.054535 8.380763 7.380125 26 C 8.933359 9.969968 10.305855 9.699062 8.690949 27 C 10.152214 11.125963 11.370030 10.721715 9.768516 28 C 10.383715 11.256216 11.329527 10.592230 9.718104 29 C 9.440790 10.249291 10.208731 9.403346 8.569488 30 C 8.119840 8.985981 9.014745 8.225611 7.324362 31 C 11.740374 12.564717 12.575958 11.820877 10.998213 32 H 4.669360 4.760289 4.955138 4.908439 4.749280 33 H 4.030071 5.121710 6.053362 5.979613 5.062422 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945182 4.866457 4.855436 3.892401 2.678682 37 H 7.255194 8.452202 9.126552 8.746865 7.656161 38 H 8.979740 10.084555 10.558435 10.036291 8.987204 39 H 11.034430 12.032136 12.335911 11.728328 10.764683 40 H 9.852317 10.562899 10.381851 9.516241 8.771432 41 H 7.449203 8.247566 8.163862 7.304148 6.439716 42 H 4.059246 5.010403 5.103125 4.174819 2.929770 43 H 4.390558 5.616327 6.103945 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090864 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481390 7.726613 9.834126 9.943756 11.270055 33 H 4.655813 5.336205 6.751318 7.325955 8.775362 34 H 3.866889 4.577491 6.214295 6.551374 7.915657 35 H 6.000126 7.045739 9.116594 8.856404 9.879484 36 H 1.080461 2.085984 4.456895 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836663 2.707410 2.735020 2.157357 39 H 8.142847 6.863280 5.048407 4.641832 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045631 2.656775 2.139391 42 H 2.697118 3.900246 6.114636 5.922920 7.113007 43 H 2.834317 3.580123 5.324629 5.508326 6.828139 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817803 11.498619 33 H 9.651458 10.999989 11.537593 10.821926 9.449278 34 H 8.924788 10.199834 10.571790 9.741460 8.399766 35 H 11.126913 12.143265 12.047491 10.909851 9.772568 36 H 6.239838 7.305652 7.291441 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309911 9.456481 9.568452 8.553130 7.270726 43 H 7.830583 9.082677 9.447218 8.639394 7.314586 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957059 4.151606 0.000000 34 H 11.955932 4.951200 3.554335 0.000000 35 H 13.249035 5.565057 7.021577 4.255030 0.000000 36 H 8.605684 6.627209 5.419552 4.505903 5.824223 37 H 6.583624 10.697562 7.382792 6.956945 10.032721 38 H 4.569308 12.464788 9.394218 8.842033 11.410148 39 H 2.663251 14.570160 11.730626 11.014710 13.110634 40 H 2.666899 13.131341 11.434335 10.253386 11.023384 41 H 4.587896 10.720739 8.992299 7.842384 8.908576 42 H 10.889345 4.572897 3.830742 4.513568 6.136950 43 H 10.822118 5.149072 2.785746 4.420424 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212046 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519824 6.306831 4.943204 4.287525 0.000000 41 H 4.093592 4.774376 4.283360 4.942904 2.477055 42 H 2.681769 7.088147 8.474869 10.385135 8.891374 43 H 3.388165 6.151148 7.777190 9.899499 9.171081 41 42 43 41 H 0.000000 42 H 6.533127 0.000000 43 H 6.798394 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371193 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7147848652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6795260699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3305 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3286 236. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000002 -0.000000005 2 9 -0.000000716 0.000000923 0.000000198 3 9 0.000000528 -0.000000145 0.000000005 4 8 -0.000000541 -0.000000063 -0.000000204 5 1 -0.000000907 0.000000185 -0.000000054 6 7 -0.000000732 -0.000000554 -0.000000357 7 7 -0.000000469 -0.000000593 -0.000000320 8 7 -0.000000215 -0.000000660 -0.000000360 9 7 0.000000310 -0.000000104 -0.000000003 10 7 0.000001520 0.000000297 0.000000307 11 6 -0.000000671 -0.000000561 -0.000000273 12 6 -0.000001315 -0.000000593 -0.000000339 13 6 -0.000000182 -0.000000640 -0.000000179 14 6 -0.000000339 -0.000000125 -0.000000099 15 6 -0.000000166 -0.000000039 0.000000065 16 6 -0.000000466 0.000000448 0.000000063 17 6 -0.000000307 0.000000771 0.000000269 18 6 0.000000053 0.000000612 0.000000228 19 6 0.000000325 0.000000576 0.000000195 20 6 0.000000264 0.000000141 0.000000102 21 6 -0.000000009 -0.000000145 -0.000000044 22 6 -0.000000151 0.000000008 -0.000000059 23 6 -0.000000404 -0.000000024 -0.000000127 24 6 0.000000069 0.000000063 0.000000088 25 6 0.000000370 0.000000105 0.000000080 26 6 0.000000235 0.000000101 0.000000075 27 6 0.000000509 0.000000186 0.000000128 28 6 0.000000983 0.000000156 0.000000152 29 6 0.000001119 0.000000189 0.000000252 30 6 0.000000822 0.000000112 0.000000167 31 6 0.000001247 0.000000280 0.000000332 32 1 -0.000000528 -0.000000570 -0.000000298 33 1 -0.000001170 -0.000000598 -0.000000393 34 1 -0.000000827 0.000000426 0.000000053 35 1 0.000000121 0.000000981 0.000000365 36 1 0.000000373 -0.000000190 0.000000026 37 1 -0.000000541 0.000000047 -0.000000067 38 1 -0.000000099 0.000000064 0.000000015 39 1 0.000000412 0.000000153 0.000000130 40 1 0.000001463 0.000000232 0.000000300 41 1 0.000000945 0.000000129 0.000000194 42 1 0.000000052 -0.000000741 -0.000000260 43 1 -0.000000388 -0.000000838 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001520 RMS 0.000000479 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 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 85 DE= 1.41D-11 DEPred=-1.01D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00089 0.00387 0.00595 0.00732 0.01180 Eigenvalues --- 0.01212 0.01523 0.01611 0.01679 0.01842 Eigenvalues --- 0.01878 0.01915 0.02080 0.02112 0.02120 Eigenvalues --- 0.02125 0.02130 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02304 Eigenvalues --- 0.02354 0.02393 0.02427 0.02510 0.02543 Eigenvalues --- 0.02653 0.03055 0.03676 0.04380 0.05511 Eigenvalues --- 0.05605 0.06290 0.06343 0.07031 0.07708 Eigenvalues --- 0.08077 0.08301 0.09249 0.12796 0.13313 Eigenvalues --- 0.15287 0.15746 0.15857 0.15955 0.15976 Eigenvalues --- 0.15999 0.16005 0.16012 0.16029 0.16126 Eigenvalues --- 0.16268 0.16764 0.20696 0.21664 0.22049 Eigenvalues --- 0.22764 0.22971 0.23383 0.23621 0.23873 Eigenvalues --- 0.23991 0.24439 0.24814 0.24919 0.25013 Eigenvalues --- 0.25245 0.25414 0.25859 0.26282 0.26823 Eigenvalues --- 0.27781 0.30406 0.32922 0.34236 0.34685 Eigenvalues --- 0.34943 0.35492 0.35505 0.35798 0.35873 Eigenvalues --- 0.35927 0.35937 0.35980 0.36098 0.36311 Eigenvalues --- 0.36339 0.36484 0.36976 0.38382 0.40277 Eigenvalues --- 0.40925 0.41463 0.42007 0.42592 0.43003 Eigenvalues --- 0.43855 0.44796 0.45443 0.46168 0.46412 Eigenvalues --- 0.47233 0.47280 0.47416 0.48424 0.49351 Eigenvalues --- 0.50535 0.51810 0.52312 0.52698 0.53562 Eigenvalues --- 0.53732 0.54591 0.55455 0.56820 0.60409 Eigenvalues --- 0.62432 0.68139 1.28984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.85532117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.85025616D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 -0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83265 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12899 0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00418 0.00000 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1.03779 D45 0.08901 0.00000 0.00000 0.00001 0.00001 0.08902 D46 -3.02796 -0.00000 0.00000 0.00000 0.00000 -3.02796 D47 -1.98030 0.00000 0.00000 0.00001 0.00001 -1.98029 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18592 D49 2.20871 0.00000 0.00000 0.00001 0.00001 2.20872 D50 -0.90826 -0.00000 0.00000 0.00000 0.00000 -0.90826 D51 -3.07392 0.00000 0.00000 0.00000 0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 -0.00000 0.00000 -0.00000 -0.00000 0.05203 D56 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 0.00000 0.00000 -2.99061 D58 0.09109 -0.00000 0.00000 0.00000 0.00000 0.09109 D59 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D60 -0.07021 -0.00000 0.00000 0.00000 0.00000 -0.07021 D61 0.07647 -0.00000 0.00000 -0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 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0.00000 -0.00002 -0.00002 0.09918 D82 -3.04283 -0.00000 0.00000 -0.00002 -0.00002 -3.04285 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 -0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.895157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229529 5.328495 7.763832 2 9 0 -0.197820 7.355230 1.466891 3 9 0 3.059944 10.104034 4.835244 4 8 0 2.796896 5.893056 5.092814 5 1 0 1.849051 5.717087 5.063908 6 7 0 4.816680 6.251638 1.482637 7 7 0 4.790276 8.247131 2.541873 8 7 0 4.713038 7.232803 3.431505 9 7 0 1.925689 7.700853 8.772244 10 7 0 -0.170276 9.202913 15.904726 11 6 0 4.854881 7.605713 1.393750 12 6 0 4.716547 6.055247 2.779324 13 6 0 4.480667 7.502129 4.824288 14 6 0 2.996147 7.285832 5.186105 15 6 0 2.089115 8.057259 4.171781 16 6 0 1.295020 7.348526 3.271145 17 6 0 0.562169 8.047806 2.329080 18 6 0 0.533560 9.442842 2.311022 19 6 0 1.361793 10.105881 3.179701 20 6 0 2.146557 9.442788 4.069951 21 6 0 2.645185 7.810113 6.511780 22 6 0 2.261030 7.093778 7.631286 23 6 0 1.761911 5.489021 9.381826 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081501 26 6 0 1.073377 6.442487 12.155692 27 6 0 0.703909 6.924035 13.397262 28 6 0 0.521519 8.297122 13.582492 29 6 0 0.714229 9.178109 12.514754 30 6 0 1.083329 8.686674 11.277189 31 6 0 0.139720 8.798049 14.864295 32 1 0 4.938626 8.132765 0.458310 33 1 0 4.646405 5.110377 3.289495 34 1 0 1.287032 6.270075 3.235111 35 1 0 -0.182613 9.943207 1.668739 36 1 0 2.664560 8.883028 6.637769 37 1 0 1.578545 4.616984 9.986529 38 1 0 1.218494 5.378687 12.031843 39 1 0 0.557729 6.246521 14.225642 40 1 0 0.572870 10.238829 12.662277 41 1 0 1.235075 9.356941 10.444269 42 1 0 4.766964 8.530571 5.010635 43 1 0 5.078312 6.830249 5.437956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046357 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754153 4.451037 4.556737 0.964474 0.000000 6 N 6.855579 5.134528 5.400653 4.152287 4.681674 7 N 6.507282 5.179978 3.420772 4.002815 4.627373 8 N 5.344461 5.290674 3.598217 2.868182 3.628299 9 N 2.595629 7.615572 4.749925 4.191102 4.206300 10 N 9.329755 14.555610 11.566321 11.690026 11.565120 11 C 7.256455 5.059434 4.615981 4.566351 5.106072 12 C 5.617717 5.250090 4.833613 3.010581 3.681875 13 C 4.293393 5.760377 2.964537 2.344420 3.188917 14 C 3.326192 4.902938 2.840675 1.410045 1.947235 15 C 4.513170 3.611004 2.360504 2.456222 2.515935 16 C 5.013788 2.341784 3.626869 2.773536 2.486472 17 C 6.301687 1.341870 4.092409 4.156341 3.816752 18 C 7.038274 2.367615 3.632009 5.045992 4.815615 19 C 6.677622 3.596136 2.371612 4.844317 4.800955 20 C 5.529832 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666631 22 C 1.770532 6.641842 4.185421 2.858798 2.942182 23 C 1.691845 8.364776 6.607166 4.430583 4.324815 24 C 2.555267 8.506519 6.074564 4.887740 4.821974 25 C 3.985263 9.725389 7.072180 6.342842 6.253407 26 C 4.676120 10.802755 8.422727 7.290860 7.170863 27 C 6.050520 11.972167 9.432467 8.625971 8.497815 28 C 6.751803 12.173430 9.285628 9.112163 8.999178 29 C 6.299755 11.234323 8.082982 8.379396 8.293468 30 C 4.993477 9.982787 6.885825 6.999080 6.928899 31 C 8.174452 13.479098 10.526878 10.534771 10.414496 32 H 8.280929 5.291963 5.154891 5.575117 6.049174 33 H 5.090045 5.641611 5.462857 2.699116 3.367762 34 H 4.720613 2.551265 4.516955 2.423405 1.991522 35 H 8.016493 2.595881 4.535063 6.083213 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628399 37 H 2.422893 9.123469 7.670593 5.202037 5.051296 38 H 4.386414 10.841166 8.804027 7.134848 7.004587 39 H 6.737409 12.829101 10.455672 9.409961 9.267426 40 H 7.130965 11.586448 8.213778 9.007153 8.933645 41 H 4.939844 9.308778 5.945541 6.563220 6.524860 42 H 4.926658 6.211975 2.328189 3.293085 4.053733 43 H 3.972471 6.624390 3.892909 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042506 0.000000 10 N 15.542729 14.285882 13.539177 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812635 14.354965 13 C 3.583751 2.420807 1.437490 4.706778 12.136723 14 C 4.254359 3.336907 2.455432 3.765438 11.339766 15 C 4.234545 3.160525 2.848281 4.617142 12.003307 16 C 4.099271 3.681866 3.423734 5.548330 12.852751 17 C 4.695057 4.238148 4.371417 6.594992 13.644372 18 C 5.405103 4.427488 4.858786 6.835199 13.614027 19 C 5.447152 3.951742 4.421405 6.113811 12.848691 20 C 4.899714 3.279309 3.446516 5.019430 12.061805 21 C 5.695307 4.533493 3.754650 2.374723 9.904249 22 C 6.711664 5.799088 4.865164 1.335208 8.877473 23 C 8.503552 7.972648 6.867040 2.300133 7.750778 24 C 8.872647 7.990541 7.034087 1.341539 6.842958 25 C 10.289837 9.285448 8.391414 2.432634 5.374863 26 C 11.312067 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674264 10.746383 4.846337 3.499266 28 C 13.001497 11.837231 11.033772 5.046357 2.586853 29 C 12.128559 10.813844 10.113362 4.201940 3.503552 30 C 10.761068 9.499495 8.766030 2.820667 4.822046 31 C 14.402324 13.182308 12.412651 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853578 16.304535 33 H 2.143877 3.227827 2.128216 6.646307 14.110043 34 H 3.940802 4.081917 3.564117 5.754550 13.086039 35 H 6.217335 5.326224 5.866944 7.741633 14.255227 36 H 6.175049 4.658261 4.147244 2.549402 9.696139 37 H 9.245204 8.883472 7.722428 3.332453 7.688575 38 H 11.180105 10.537795 9.466541 4.064181 5.617171 39 H 13.435880 12.586793 11.608305 5.807404 3.477006 40 H 12.605236 11.143426 10.553877 4.837747 3.484087 41 H 10.138129 8.736074 8.110921 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979550 43 H 4.005970 3.236946 2.078778 4.670595 11.946987 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204171 1.543209 0.000000 15 C 3.945986 3.584744 2.540365 1.564180 0.000000 16 C 4.032786 3.690706 3.547421 2.562193 1.394286 17 C 4.415616 4.629457 4.677441 3.829810 2.393157 18 C 4.784375 5.403008 5.065820 4.356963 2.793209 19 C 4.652109 5.274686 4.383100 3.827459 2.389575 20 C 4.227519 4.443648 3.127819 2.572948 1.390453 21 C 5.578420 4.615336 2.512265 1.468149 2.417828 22 C 6.774731 5.536212 3.601773 2.560506 3.595278 23 C 8.823616 7.255585 5.675860 4.728208 5.817858 24 C 8.984567 7.655015 5.721404 4.781719 5.731448 25 C 10.335470 9.078749 7.037481 6.144287 6.998141 26 C 11.466135 10.066723 8.153646 7.278971 8.208657 27 C 12.719259 11.384053 9.385839 8.532781 9.397473 28 C 12.954594 11.803928 9.644325 8.811686 9.543395 29 C 11.970553 10.979500 8.725722 7.905502 8.529468 30 C 10.633694 9.609287 7.388165 6.536249 7.203791 31 C 14.321661 13.210482 11.014761 10.203594 10.893978 32 H 1.076961 3.122900 4.434997 5.180981 4.681376 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231321 3.466333 3.773956 2.785536 2.171339 35 H 5.560201 6.352276 6.136981 5.434889 3.870758 36 H 5.824841 5.205248 2.914420 2.183648 2.663481 37 H 9.669680 7.991211 6.587496 5.672426 6.775505 38 H 11.460889 9.914798 8.191436 7.325394 8.349450 39 H 13.600381 12.179924 10.264085 9.420154 10.329765 40 H 12.338906 11.504138 9.175755 8.395571 8.896447 41 H 9.903620 9.042855 6.749695 5.919389 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977060 4.245043 2.979393 22 C 4.473130 5.648865 6.066915 5.449587 4.267792 23 C 6.404386 7.597893 8.193766 7.742212 6.632965 24 C 6.512295 7.602099 7.967309 7.351429 6.275399 25 C 7.810484 8.811157 9.054558 8.380778 7.380134 26 C 8.933375 9.969989 10.305875 9.699075 8.690956 27 C 10.152233 11.125987 11.370053 10.721731 9.768524 28 C 10.383738 11.256246 11.329556 10.592249 9.718113 29 C 9.440815 10.249324 10.208764 9.403368 8.569499 30 C 8.119864 8.986012 9.014776 8.225631 7.324373 31 C 11.740398 12.564749 12.575989 11.820898 10.998224 32 H 4.669362 4.760292 4.955145 4.908451 4.749291 33 H 4.030066 5.121706 6.053360 5.979614 5.062424 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855439 3.892404 2.678684 37 H 7.255211 8.452223 9.126571 8.746878 7.656168 38 H 8.979752 10.084570 10.558449 10.036300 8.987210 39 H 11.034447 12.032158 12.335932 11.728342 10.764690 40 H 9.852345 10.562937 10.381889 9.516266 8.771444 41 H 7.449230 8.247601 8.163896 7.304171 6.439728 42 H 4.059243 5.010399 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951994 3.747578 2.414447 30 C 5.090862 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481395 7.726616 9.834126 9.943758 11.270058 33 H 4.655811 5.336200 6.751309 7.325948 8.775353 34 H 3.866892 4.577500 6.214310 6.551391 7.915676 35 H 6.000131 7.045750 9.116614 8.856426 9.879511 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198256 4.836665 2.707410 2.735021 2.157357 39 H 8.142847 6.863281 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045633 2.656775 2.139391 42 H 2.697118 3.900242 6.114629 5.922912 7.112997 43 H 2.834315 3.580114 5.324614 5.508312 6.828123 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434868 13.667858 13.848538 12.817805 11.498621 33 H 9.651450 10.999980 11.537583 10.821915 9.449268 34 H 8.924804 10.199853 10.571813 9.741485 8.399790 35 H 11.126937 12.143293 12.047527 10.909892 9.772605 36 H 6.239838 7.305651 7.291439 6.199178 4.905412 37 H 2.879744 4.209581 5.252778 5.286097 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309905 9.456473 9.568440 8.553115 7.270711 43 H 7.830571 9.082662 9.447198 8.639371 7.314564 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957049 4.151606 0.000000 34 H 11.955956 4.951199 3.554327 0.000000 35 H 13.249074 5.565063 7.021575 4.255030 0.000000 36 H 8.605681 6.627216 5.419553 4.505906 5.824228 37 H 6.583625 10.697561 7.382781 6.956962 10.032744 38 H 4.569308 12.464790 9.394211 8.842045 11.410165 39 H 2.663251 14.570162 11.730618 11.014727 13.110660 40 H 2.666899 13.131342 11.434323 10.253414 11.023430 41 H 4.587896 10.720741 8.992289 7.842410 8.908618 42 H 10.889331 4.572896 3.830743 4.513563 6.136947 43 H 10.822097 5.149071 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531071 0.000000 38 H 6.592992 2.212044 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519820 6.306834 4.943204 4.287525 0.000000 41 H 4.093588 4.774378 4.283360 4.942904 2.477055 42 H 2.681771 7.088138 8.474868 10.385129 8.891355 43 H 3.388164 6.151132 7.777183 9.899487 9.171055 41 42 43 41 H 0.000000 42 H 6.533109 0.000000 43 H 6.798369 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584495 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7141753375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6789165506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000007 -0.000005 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2500. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2812 1299. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000624 -0.000000085 -0.000000213 2 9 -0.000000657 0.000000998 0.000000277 3 9 0.000000511 -0.000000232 -0.000000011 4 8 -0.000000878 -0.000000150 -0.000000081 5 1 -0.000000685 0.000000168 -0.000000050 6 7 -0.000001335 -0.000000552 -0.000000368 7 7 -0.000000073 -0.000000612 -0.000000211 8 7 -0.000000791 -0.000000600 -0.000000265 9 7 0.000000175 0.000000058 0.000000037 10 7 0.000001488 0.000000312 0.000000335 11 6 -0.000000559 -0.000000611 -0.000000317 12 6 -0.000000518 -0.000000598 -0.000000350 13 6 -0.000000334 -0.000000585 -0.000000339 14 6 -0.000000300 -0.000000215 -0.000000050 15 6 -0.000000160 0.000000296 0.000000006 16 6 -0.000000483 0.000000426 0.000000108 17 6 -0.000000426 0.000000628 0.000000169 18 6 0.000000033 0.000000723 0.000000270 19 6 0.000000398 0.000000381 0.000000242 20 6 0.000000290 0.000000106 0.000000110 21 6 0.000000056 -0.000000143 -0.000000050 22 6 0.000000024 -0.000000117 -0.000000008 23 6 -0.000000327 0.000000003 -0.000000031 24 6 0.000000111 0.000000073 -0.000000027 25 6 0.000000391 0.000000099 0.000000093 26 6 0.000000235 0.000000096 0.000000065 27 6 0.000000532 0.000000140 0.000000154 28 6 0.000000957 0.000000235 0.000000248 29 6 0.000001112 0.000000187 0.000000227 30 6 0.000000833 0.000000129 0.000000164 31 6 0.000001273 0.000000253 0.000000276 32 1 -0.000000582 -0.000000546 -0.000000281 33 1 -0.000001152 -0.000000608 -0.000000386 34 1 -0.000000811 0.000000451 0.000000018 35 1 0.000000137 0.000000954 0.000000359 36 1 0.000000362 -0.000000117 -0.000000018 37 1 -0.000000594 0.000000005 -0.000000052 38 1 -0.000000103 0.000000035 -0.000000005 39 1 0.000000404 0.000000168 0.000000114 40 1 0.000001449 0.000000223 0.000000300 41 1 0.000000930 0.000000122 0.000000172 42 1 0.000000102 -0.000000676 -0.000000247 43 1 -0.000000411 -0.000000823 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001488 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000038 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 86 DE= -3.37D-11 DEPred=-4.90D-12 R= 6.87D+00 Trust test= 6.87D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 1 -1 -1 1 0 Eigenvalues --- 0.00092 0.00391 0.00593 0.00723 0.01180 Eigenvalues --- 0.01215 0.01524 0.01609 0.01679 0.01842 Eigenvalues --- 0.01879 0.01920 0.02079 0.02114 0.02121 Eigenvalues --- 0.02124 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02354 0.02394 0.02427 0.02510 0.02543 Eigenvalues --- 0.02658 0.03078 0.03679 0.04382 0.05511 Eigenvalues --- 0.05606 0.06284 0.06346 0.07025 0.07699 Eigenvalues --- 0.08078 0.08304 0.09249 0.12794 0.13317 Eigenvalues --- 0.15289 0.15750 0.15859 0.15956 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16029 0.16127 Eigenvalues --- 0.16265 0.16778 0.20695 0.21714 0.22052 Eigenvalues --- 0.22758 0.22974 0.23379 0.23621 0.23874 Eigenvalues --- 0.24002 0.24445 0.24814 0.24919 0.25013 Eigenvalues --- 0.25243 0.25425 0.25859 0.26287 0.26842 Eigenvalues --- 0.27783 0.30433 0.32919 0.34217 0.34701 Eigenvalues --- 0.34942 0.35495 0.35504 0.35799 0.35873 Eigenvalues --- 0.35928 0.35939 0.35981 0.36096 0.36310 Eigenvalues --- 0.36342 0.36480 0.36969 0.38404 0.40243 Eigenvalues --- 0.40944 0.41453 0.42046 0.42596 0.43009 Eigenvalues --- 0.43869 0.44805 0.45436 0.46167 0.46406 Eigenvalues --- 0.47236 0.47282 0.47415 0.48458 0.49340 Eigenvalues --- 0.50571 0.51808 0.52311 0.52692 0.53570 Eigenvalues --- 0.53748 0.54592 0.55473 0.56828 0.60474 Eigenvalues --- 0.62451 0.68149 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.60512041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.20971596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92499 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 -0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 -0.00000 0.00000 0.00000 0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00001 0.00001 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 -0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05521 -0.00000 0.00000 0.00002 0.00002 -3.05519 D80 0.08595 0.00000 0.00000 0.00002 0.00002 0.08597 D81 0.09918 0.00000 0.00000 0.00002 0.00002 0.09920 D82 -3.04285 0.00000 0.00000 0.00002 0.00002 -3.04283 D83 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D97 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.062773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229530 5.328495 7.763831 2 9 0 -0.197831 7.355239 1.466908 3 9 0 3.059962 10.104030 4.835243 4 8 0 2.796901 5.893054 5.092815 5 1 0 1.849056 5.717087 5.063911 6 7 0 4.816665 6.251636 1.482629 7 7 0 4.790275 8.247129 2.541869 8 7 0 4.713040 7.232799 3.431500 9 7 0 1.925698 7.700853 8.772245 10 7 0 -0.170295 9.202914 15.904718 11 6 0 4.854869 7.605711 1.393744 12 6 0 4.716544 6.055243 2.779317 13 6 0 4.480675 7.502124 4.824284 14 6 0 2.996156 7.285830 5.186106 15 6 0 2.089121 8.057260 4.171786 16 6 0 1.295019 7.348530 3.271155 17 6 0 0.562165 8.047812 2.329094 18 6 0 0.533561 9.442848 2.311036 19 6 0 1.361802 10.105884 3.179709 20 6 0 2.146568 9.442788 4.069956 21 6 0 2.645198 7.810112 6.511782 22 6 0 2.261040 7.093777 7.631287 23 6 0 1.761910 5.489022 9.381825 24 6 0 1.653999 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081499 26 6 0 1.073390 6.442489 12.155693 27 6 0 0.703917 6.924037 13.397262 28 6 0 0.521511 8.297123 13.582488 29 6 0 0.714209 9.178108 12.514746 30 6 0 1.083313 8.686673 11.277183 31 6 0 0.139707 8.798050 14.864288 32 1 0 4.938609 8.132764 0.458304 33 1 0 4.646403 5.110373 3.289488 34 1 0 1.287027 6.270078 3.235120 35 1 0 -0.182613 9.943216 1.668756 36 1 0 2.664578 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986526 38 1 0 1.218520 5.378690 12.031848 39 1 0 0.557747 6.246524 14.225645 40 1 0 0.572837 10.238828 12.662265 41 1 0 1.235050 9.356939 10.444260 42 1 0 4.766975 8.530565 5.010631 43 1 0 5.078320 6.830241 5.437948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788362 4.924795 4.227039 0.000000 5 H 2.754149 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400645 4.152285 4.681669 7 N 6.507283 5.179982 3.420765 4.002816 4.627373 8 N 5.344463 5.290677 3.598212 2.868183 3.628299 9 N 2.595630 7.615561 4.749926 4.191101 4.206298 10 N 9.329755 14.555584 11.566324 11.690024 11.565115 11 C 7.256454 5.059433 4.615973 4.566350 5.106069 12 C 5.617720 5.250093 4.833608 3.010583 3.681875 13 C 4.293396 5.760379 2.964534 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515935 16 C 5.013780 2.341784 3.626869 2.773536 2.486471 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038267 2.367615 3.632009 5.045993 4.815615 19 C 6.677617 3.596136 2.371612 4.844318 4.800955 20 C 5.529829 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942180 23 C 1.691845 8.364763 6.607166 4.430581 4.324811 24 C 2.555267 8.506505 6.074565 4.887738 4.821971 25 C 3.985263 9.725372 7.072181 6.342840 6.253403 26 C 4.676120 10.802743 8.422728 7.290858 7.170861 27 C 6.050520 11.972152 9.432468 8.625969 8.497812 28 C 6.751803 12.173408 9.285630 9.112161 8.999173 29 C 6.299755 11.234296 8.082985 8.379394 8.293461 30 C 4.993477 9.982762 6.885828 6.999078 6.928892 31 C 8.174452 13.479074 10.526881 10.534769 10.414490 32 H 8.280928 5.291959 5.154881 5.575115 6.049169 33 H 5.090049 5.641615 5.462853 2.699118 3.367763 34 H 4.720605 2.551265 4.516955 2.423406 1.991520 35 H 8.016485 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123454 7.670593 5.202035 5.051291 38 H 4.386414 10.841160 8.804025 7.134846 7.004587 39 H 6.737409 12.829089 10.455672 9.409959 9.267424 40 H 7.130965 11.586416 8.213783 9.007151 8.933637 41 H 4.939843 9.308748 5.945545 6.563218 6.524851 42 H 4.926661 6.211978 2.328185 3.293085 4.053733 43 H 3.972477 6.624391 3.892906 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042508 0.000000 10 N 15.542730 14.285886 13.539183 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439291 12 C 1.315292 2.205942 1.346103 6.812638 14.354971 13 C 3.583750 2.420806 1.437490 4.706781 12.136731 14 C 4.254356 3.336907 2.455431 3.765437 11.339766 15 C 4.234540 3.160524 2.848281 4.617137 12.003299 16 C 4.099267 3.681869 3.423736 5.548322 12.852735 17 C 4.695052 4.238150 4.371419 6.594983 13.644352 18 C 5.405096 4.427487 4.858785 6.835190 13.614007 19 C 5.447144 3.951739 4.421403 6.113804 12.848678 20 C 4.899707 3.279305 3.446513 5.019426 12.061799 21 C 5.695304 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865166 1.335208 8.877473 23 C 8.503552 7.972650 6.867044 2.300133 7.750778 24 C 8.872647 7.990542 7.034090 1.341539 6.842958 25 C 10.289837 9.285450 8.391418 2.432634 5.374863 26 C 11.312066 10.464109 9.485947 3.709129 4.818909 27 C 12.622412 11.674264 10.746386 4.846336 3.499266 28 C 13.001497 11.837234 11.033777 5.046357 2.586853 29 C 12.128561 10.813848 10.113369 4.201941 3.503552 30 C 10.761069 9.499499 8.766037 2.820668 4.822046 31 C 14.402325 13.182311 12.412656 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853575 16.304534 33 H 2.143877 3.227827 2.128216 6.646311 14.110050 34 H 3.940800 4.081920 3.564121 5.754543 13.086024 35 H 6.217329 5.326223 5.866944 7.741622 14.255203 36 H 6.175045 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883475 7.722432 3.332453 7.688573 38 H 11.180103 10.537793 9.466540 4.064179 5.617172 39 H 13.435880 12.586792 11.608306 5.807404 3.477006 40 H 12.605238 11.143432 10.553886 4.837748 3.484087 41 H 10.138131 8.736079 8.110929 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979559 43 H 4.005970 3.236946 2.078778 4.670602 11.947000 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564181 0.000000 16 C 4.032784 3.690708 3.547422 2.562193 1.394286 17 C 4.415613 4.629459 4.677442 3.829810 2.393157 18 C 4.784370 5.403008 5.065820 4.356963 2.793209 19 C 4.652102 5.274684 4.383099 3.827459 2.389575 20 C 4.227512 4.443645 3.127817 2.572947 1.390452 21 C 5.578417 4.615336 2.512266 1.468149 2.417826 22 C 6.774730 5.536214 3.601776 2.560506 3.595275 23 C 8.823616 7.255589 5.675864 4.728207 5.817853 24 C 8.984566 7.655018 5.721408 4.781718 5.731443 25 C 10.335470 9.078753 7.037486 6.144286 6.998135 26 C 11.466134 10.066726 8.153648 7.278970 8.208652 27 C 12.719258 11.384056 9.385842 8.532780 9.397467 28 C 12.954594 11.803932 9.644331 8.811686 9.543387 29 C 11.970555 10.979506 8.725732 7.905502 8.529459 30 C 10.633695 9.609293 7.388174 6.536249 7.203782 31 C 14.321662 13.210487 11.014768 10.203594 10.893971 32 H 1.076961 3.122900 4.434996 5.180978 4.681370 33 H 3.140703 1.076092 2.846671 3.324618 4.000285 34 H 4.231321 3.466337 3.773958 2.785537 2.171339 35 H 5.560196 6.352276 6.136981 5.434889 3.870758 36 H 5.824837 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991216 6.587501 5.672426 6.775499 38 H 11.460886 9.914798 8.191435 7.325391 8.349447 39 H 13.600380 12.179927 10.264087 9.420152 10.329761 40 H 12.338909 11.504145 9.175767 8.395572 8.896437 41 H 9.903621 9.042861 6.749707 5.919389 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792816 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245042 2.979392 22 C 4.473124 5.648859 6.066909 5.449583 4.267790 23 C 6.404377 7.597882 8.193756 7.742205 6.632961 24 C 6.512285 7.602087 7.967298 7.351422 6.275395 25 C 7.810473 8.811143 9.054544 8.380769 7.380129 26 C 8.933367 9.969979 10.305865 9.699069 8.690952 27 C 10.152223 11.125975 11.370042 10.721723 9.768520 28 C 10.383724 11.256229 11.329539 10.592238 9.718107 29 C 9.440798 10.249302 10.208743 9.403354 8.569492 30 C 8.119848 8.985991 9.014756 8.225618 7.324366 31 C 11.740383 12.564730 12.575971 11.820886 10.998218 32 H 4.669358 4.760286 4.955136 4.908441 4.749282 33 H 4.030069 5.121709 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855438 3.892402 2.678683 37 H 7.255200 8.452210 9.126559 8.746870 7.656163 38 H 8.979748 10.084565 10.558444 10.036297 8.987207 39 H 11.034439 12.032148 12.335923 11.728336 10.764686 40 H 9.852325 10.562911 10.381863 9.516250 8.771436 41 H 7.449210 8.247576 8.163872 7.304155 6.439719 42 H 4.059245 5.010401 5.103124 4.174818 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481391 7.726613 9.834125 9.943756 11.270055 33 H 4.655812 5.336204 6.751314 7.325952 8.775359 34 H 3.866890 4.577495 6.214301 6.551381 7.915665 35 H 6.000129 7.045744 9.116602 8.856414 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915657 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836663 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922916 7.113003 43 H 2.834316 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848536 12.817804 11.498620 33 H 9.651454 10.999985 11.537589 10.821923 9.449275 34 H 8.924796 10.199843 10.571799 9.741469 8.399774 35 H 11.126926 12.143279 12.047506 10.909866 9.772581 36 H 6.239837 7.305651 7.291440 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286095 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309907 9.456476 9.568447 8.553126 7.270722 43 H 7.830576 9.082669 9.447210 8.639388 7.314580 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957056 4.151606 0.000000 34 H 11.955942 4.951197 3.554332 0.000000 35 H 13.249051 5.565055 7.021576 4.255030 0.000000 36 H 8.605683 6.627211 5.419553 4.505905 5.824226 37 H 6.583624 10.697561 7.382788 6.956952 10.032730 38 H 4.569308 12.464787 9.394213 8.842041 11.410160 39 H 2.663251 14.570159 11.730622 11.014719 13.110649 40 H 2.666899 13.131342 11.434332 10.253394 11.023399 41 H 4.587896 10.720740 8.992297 7.842391 8.908589 42 H 10.889340 4.572897 3.830742 4.513566 6.136948 43 H 10.822110 5.149072 2.785746 4.420423 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304560 4.654841 2.450000 0.000000 40 H 6.519824 6.306832 4.943204 4.287525 0.000000 41 H 4.093592 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088143 8.474865 10.385130 8.891370 43 H 3.388165 6.151142 7.777183 9.899491 9.171074 41 42 43 41 H 0.000000 42 H 6.533124 0.000000 43 H 6.798388 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7146508812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6793920858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 885 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3186 991. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000566 -0.000000042 -0.000000021 2 9 -0.000000701 0.000000951 0.000000238 3 9 0.000000553 -0.000000143 0.000000032 4 8 -0.000000616 -0.000000083 -0.000000200 5 1 -0.000000851 0.000000187 -0.000000062 6 7 -0.000000698 -0.000000584 -0.000000354 7 7 -0.000000501 -0.000000620 -0.000000293 8 7 -0.000000191 -0.000000649 -0.000000316 9 7 0.000000309 -0.000000060 0.000000029 10 7 0.000001513 0.000000306 0.000000332 11 6 -0.000000677 -0.000000546 -0.000000302 12 6 -0.000001362 -0.000000572 -0.000000351 13 6 -0.000000184 -0.000000632 -0.000000223 14 6 -0.000000280 -0.000000135 -0.000000152 15 6 -0.000000169 0.000000035 0.000000031 16 6 -0.000000469 0.000000436 0.000000086 17 6 -0.000000329 0.000000753 0.000000224 18 6 0.000000071 0.000000697 0.000000269 19 6 0.000000307 0.000000448 0.000000168 20 6 0.000000228 0.000000135 0.000000069 21 6 0.000000004 -0.000000120 -0.000000050 22 6 -0.000000154 -0.000000027 -0.000000049 23 6 -0.000000403 0.000000006 -0.000000064 24 6 0.000000069 -0.000000004 0.000000057 25 6 0.000000374 0.000000076 0.000000089 26 6 0.000000237 0.000000092 0.000000081 27 6 0.000000513 0.000000157 0.000000114 28 6 0.000000969 0.000000181 0.000000190 29 6 0.000001123 0.000000196 0.000000239 30 6 0.000000819 0.000000144 0.000000177 31 6 0.000001256 0.000000265 0.000000289 32 1 -0.000000533 -0.000000568 -0.000000291 33 1 -0.000001175 -0.000000590 -0.000000394 34 1 -0.000000820 0.000000423 0.000000056 35 1 0.000000137 0.000000960 0.000000380 36 1 0.000000367 -0.000000157 0.000000017 37 1 -0.000000552 0.000000068 -0.000000081 38 1 -0.000000108 0.000000073 0.000000010 39 1 0.000000408 0.000000155 0.000000121 40 1 0.000001466 0.000000231 0.000000298 41 1 0.000000948 0.000000128 0.000000194 42 1 0.000000057 -0.000000742 -0.000000245 43 1 -0.000000391 -0.000000829 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001513 RMS 0.000000479 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 0.000000034 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 87 DE= 1.73D-11 DEPred=-4.06D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00083 0.00397 0.00592 0.00729 0.01181 Eigenvalues --- 0.01214 0.01526 0.01610 0.01680 0.01842 Eigenvalues --- 0.01878 0.01923 0.02080 0.02116 0.02120 Eigenvalues --- 0.02128 0.02129 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02356 0.02403 0.02427 0.02512 0.02543 Eigenvalues --- 0.02660 0.03122 0.03679 0.04388 0.05510 Eigenvalues --- 0.05607 0.06296 0.06353 0.07048 0.07714 Eigenvalues --- 0.08078 0.08302 0.09248 0.12796 0.13319 Eigenvalues --- 0.15323 0.15750 0.15859 0.15959 0.15977 Eigenvalues --- 0.16000 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16277 0.16785 0.20719 0.21717 0.22053 Eigenvalues --- 0.22759 0.22974 0.23383 0.23622 0.23877 Eigenvalues --- 0.24002 0.24443 0.24814 0.24920 0.25013 Eigenvalues --- 0.25247 0.25428 0.25860 0.26290 0.26851 Eigenvalues --- 0.27776 0.30476 0.32916 0.34204 0.34708 Eigenvalues --- 0.34942 0.35495 0.35503 0.35799 0.35873 Eigenvalues --- 0.35928 0.35939 0.35980 0.36096 0.36310 Eigenvalues --- 0.36338 0.36477 0.36969 0.38403 0.40244 Eigenvalues --- 0.40971 0.41450 0.42032 0.42594 0.43008 Eigenvalues --- 0.43861 0.44802 0.45430 0.46167 0.46400 Eigenvalues --- 0.47235 0.47286 0.47421 0.48446 0.49312 Eigenvalues --- 0.50547 0.51802 0.52312 0.52691 0.53599 Eigenvalues --- 0.53751 0.54589 0.55487 0.56830 0.60471 Eigenvalues --- 0.62419 0.68157 1.28986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.31146188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.33461699D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 -0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12899 0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00418 0.00000 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0.00831 D27 -3.08395 0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09468 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 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-3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 -0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05519 -0.00000 0.00000 -0.00004 -0.00004 -3.05523 D80 0.08597 -0.00000 0.00000 -0.00004 -0.00004 0.08593 D81 0.09920 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-0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-5.243628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763834 2 9 0 -0.197826 7.355220 1.466901 3 9 0 3.059942 10.104034 4.835242 4 8 0 2.796906 5.893056 5.092815 5 1 0 1.849061 5.717084 5.063910 6 7 0 4.816680 6.251643 1.482633 7 7 0 4.790272 8.247137 2.541870 8 7 0 4.713040 7.232808 3.431502 9 7 0 1.925694 7.700852 8.772244 10 7 0 -0.170285 9.202916 15.904721 11 6 0 4.854875 7.605718 1.393746 12 6 0 4.716550 6.055252 2.779320 13 6 0 4.480671 7.502133 4.824285 14 6 0 2.996153 7.285832 5.186105 15 6 0 2.089116 8.057256 4.171783 16 6 0 1.295020 7.348521 3.271151 17 6 0 0.562163 8.047798 2.329088 18 6 0 0.533550 9.442835 2.311030 19 6 0 1.361785 10.105876 3.179705 20 6 0 2.146554 9.442785 4.069953 21 6 0 2.645191 7.810113 6.511781 22 6 0 2.261037 7.093778 7.631286 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.653999 6.826238 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073353 6.442485 12.155685 27 6 0 0.703883 6.924034 13.397254 28 6 0 0.521516 8.297124 13.582489 29 6 0 0.714250 9.178112 12.514757 30 6 0 1.083351 8.686676 11.277193 31 6 0 0.139714 8.798052 14.864291 32 1 0 4.938617 8.132770 0.458306 33 1 0 4.646412 5.110381 3.289492 34 1 0 1.287035 6.270070 3.235117 35 1 0 -0.182627 9.943198 1.668750 36 1 0 2.664564 8.883028 6.637769 37 1 0 1.578553 4.616983 9.986529 38 1 0 1.218450 5.378683 12.031832 39 1 0 0.557683 6.246518 14.225630 40 1 0 0.572908 10.238834 12.662283 41 1 0 1.235116 9.356945 10.444277 42 1 0 4.766966 8.530576 5.010632 43 1 0 5.078320 6.830254 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754152 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134530 5.400651 4.152286 4.681672 7 N 6.507283 5.179980 3.420770 4.002815 4.627372 8 N 5.344463 5.290675 3.598215 2.868182 3.628298 9 N 2.595629 7.615565 4.749925 4.191102 4.206300 10 N 9.329756 14.555596 11.566320 11.690026 11.565119 11 C 7.256456 5.059436 4.615979 4.566351 5.106071 12 C 5.617719 5.250091 4.833612 3.010581 3.681874 13 C 4.293395 5.760378 2.964537 2.344420 3.188917 14 C 3.326192 4.902938 2.840675 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456222 2.515934 16 C 5.013784 2.341784 3.626869 2.773536 2.486470 17 C 6.301683 1.341870 4.092409 4.156341 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815614 19 C 6.677619 3.596136 2.371612 4.844317 4.800954 20 C 5.529830 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185422 2.858798 2.942182 23 C 1.691845 8.364768 6.607166 4.430583 4.324814 24 C 2.555267 8.506510 6.074564 4.887740 4.821974 25 C 3.985263 9.725378 7.072180 6.342842 6.253406 26 C 4.676120 10.802735 8.422729 7.290860 7.170858 27 C 6.050520 11.972148 9.432468 8.625971 8.497811 28 C 6.751804 12.173418 9.285627 9.112163 8.999177 29 C 6.299756 11.234320 8.082979 8.379396 8.293470 30 C 4.993478 9.982786 6.885822 6.999080 6.928902 31 C 8.174453 13.479085 10.526877 10.534771 10.414495 32 H 8.280930 5.291966 5.154888 5.575116 6.049172 33 H 5.090047 5.641612 5.462856 2.699115 3.367761 34 H 4.720609 2.551265 4.516955 2.423405 1.991519 35 H 8.016487 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422892 9.123461 7.670593 5.202037 5.051295 38 H 4.386415 10.841140 8.804030 7.134849 7.004579 39 H 6.737409 12.829075 10.455673 9.409961 9.267420 40 H 7.130965 11.586451 8.213774 9.007153 8.933649 41 H 4.939844 9.308786 5.945537 6.563220 6.524866 42 H 4.926661 6.211977 2.328188 3.293085 4.053733 43 H 3.972475 6.624390 3.892909 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974738 6.879084 6.042507 0.000000 10 N 15.542730 14.285882 13.539179 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583751 2.420807 1.437490 4.706780 12.136726 14 C 4.254359 3.336907 2.455431 3.765438 11.339765 15 C 4.234545 3.160524 2.848281 4.617139 12.003302 16 C 4.099272 3.681867 3.423735 5.548325 12.852743 17 C 4.695058 4.238149 4.371418 6.594986 13.644361 18 C 5.405104 4.427489 4.858787 6.835192 13.614014 19 C 5.447152 3.951742 4.421405 6.113806 12.848681 20 C 4.899713 3.279308 3.446515 5.019427 12.061800 21 C 5.695307 4.533492 3.754650 2.374723 9.904249 22 C 6.711664 5.799088 4.865165 1.335208 8.877472 23 C 8.503553 7.972650 6.867043 2.300133 7.750779 24 C 8.872649 7.990543 7.034090 1.341539 6.842958 25 C 10.289838 9.285449 8.391416 2.432634 5.374863 26 C 11.312071 10.464115 9.485953 3.709130 4.818909 27 C 12.622417 11.674268 10.746390 4.846337 3.499266 28 C 13.001498 11.837232 11.033775 5.046356 2.586853 29 C 12.128558 10.813841 10.113360 4.201939 3.503552 30 C 10.761066 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182308 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304534 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940804 4.081918 3.564119 5.754546 13.086032 35 H 6.217337 5.326225 5.866946 7.741625 14.255211 36 H 6.175048 4.658260 4.147243 2.549402 9.696138 37 H 9.245206 8.883474 7.722430 3.332453 7.688576 38 H 11.180113 10.537805 9.466553 4.064182 5.617171 39 H 13.435886 12.586800 11.608314 5.807405 3.477006 40 H 12.605232 11.143419 10.553872 4.837746 3.484087 41 H 10.138124 8.736066 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979553 43 H 4.005969 3.236946 2.078778 4.670599 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235465 3.204170 1.543209 0.000000 15 C 3.945986 3.584743 2.540366 1.564180 0.000000 16 C 4.032787 3.690706 3.547422 2.562193 1.394286 17 C 4.415617 4.629458 4.677442 3.829810 2.393157 18 C 4.784377 5.403009 5.065821 4.356963 2.793209 19 C 4.652109 5.274686 4.383101 3.827459 2.389576 20 C 4.227518 4.443647 3.127819 2.572948 1.390453 21 C 5.578419 4.615336 2.512266 1.468149 2.417827 22 C 6.774731 5.536213 3.601775 2.560506 3.595276 23 C 8.823617 7.255588 5.675863 4.728208 5.817855 24 C 8.984568 7.655017 5.721407 4.781719 5.731445 25 C 10.335471 9.078752 7.037484 6.144287 6.998137 26 C 11.466139 10.066730 8.153655 7.278973 8.208651 27 C 12.719262 11.384059 9.385847 8.532782 9.397466 28 C 12.954594 11.803930 9.644328 8.811686 9.543390 29 C 11.970551 10.979498 8.725720 7.905501 8.529466 30 C 10.633691 9.609286 7.388162 6.536247 7.203789 31 C 14.321661 13.210484 11.014764 10.203594 10.893974 32 H 1.076961 3.122900 4.434997 5.180980 4.681375 33 H 3.140703 1.076092 2.846671 3.324617 4.000284 34 H 4.231323 3.466334 3.773957 2.785537 2.171339 35 H 5.560204 6.352277 6.136982 5.434889 3.870758 36 H 5.824840 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991214 6.587499 5.672426 6.775502 38 H 11.460897 9.914808 8.191451 7.325396 8.349442 39 H 13.600387 12.179933 10.264097 9.420155 10.329757 40 H 12.338901 11.504134 9.175748 8.395569 8.896447 41 H 9.903614 9.042849 6.749686 5.919386 6.462406 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977058 4.245042 2.979392 22 C 4.473127 5.648861 6.066911 5.449584 4.267790 23 C 6.404380 7.597886 8.193759 7.742206 6.632962 24 C 6.512289 7.602091 7.967302 7.351424 6.275396 25 C 7.810478 8.811148 9.054548 8.380771 7.380130 26 C 8.933363 9.969972 10.305858 9.699064 8.690950 27 C 10.152221 11.125971 11.370036 10.721719 9.768518 28 C 10.383730 11.256236 11.329545 10.592240 9.718108 29 C 9.440813 10.249321 10.208760 9.403363 8.569496 30 C 8.119863 8.986010 9.014773 8.225628 7.324371 31 C 11.740390 12.564738 12.575977 11.820888 10.998218 32 H 4.669363 4.760293 4.955146 4.908451 4.749290 33 H 4.030066 5.121706 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892402 2.678683 37 H 7.255205 8.452215 9.126564 8.746873 7.656165 38 H 8.979736 10.084549 10.558429 10.036287 8.987203 39 H 11.034432 12.032137 12.335911 11.728328 10.764683 40 H 9.852346 10.562939 10.381889 9.516265 8.771442 41 H 7.449234 8.247607 8.163901 7.304173 6.439728 42 H 4.059244 5.010401 5.103124 4.174820 2.929772 43 H 4.390556 5.616325 6.103945 5.444447 4.158364 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481394 7.726616 9.834127 9.943759 11.270058 33 H 4.655811 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214305 6.551385 7.915670 35 H 6.000129 7.045745 9.116605 8.856417 9.879500 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922916 7.113001 43 H 2.834316 3.580118 5.324620 5.508318 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434871 13.667860 13.848538 12.817801 11.498618 33 H 9.651457 10.999987 11.537586 10.821915 9.449267 34 H 8.924792 10.199841 10.571806 9.741484 8.399789 35 H 11.126917 12.143272 12.047513 10.909886 9.772601 36 H 6.239840 7.305653 7.291439 6.199176 4.905409 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309915 9.456483 9.568443 8.553111 7.270707 43 H 7.830585 9.082675 9.447204 8.639370 7.314562 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955949 4.951201 3.554328 0.000000 35 H 13.249059 5.565066 7.021576 4.255030 0.000000 36 H 8.605681 6.627215 5.419552 4.505905 5.824226 37 H 6.583627 10.697562 7.382784 6.956957 10.032735 38 H 4.569308 12.464797 9.394223 8.842029 11.410140 39 H 2.663251 14.570166 11.730627 11.014712 13.110634 40 H 2.666899 13.131336 11.434320 10.253416 11.023430 41 H 4.587896 10.720735 8.992285 7.842415 8.908623 42 H 10.889335 4.572897 3.830742 4.513565 6.136949 43 H 10.822103 5.149071 2.785747 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531071 0.000000 38 H 6.592996 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519816 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681771 7.088141 8.474884 10.385142 8.891347 43 H 3.388165 6.151137 7.777205 9.899505 9.171048 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798358 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7143413354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6790825475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3197 1099. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000620 -0.000000075 -0.000000200 2 9 -0.000000667 0.000000994 0.000000270 3 9 0.000000524 -0.000000226 -0.000000010 4 8 -0.000000852 -0.000000153 -0.000000075 5 1 -0.000000684 0.000000180 -0.000000032 6 7 -0.000001376 -0.000000561 -0.000000365 7 7 -0.000000028 -0.000000603 -0.000000219 8 7 -0.000000825 -0.000000583 -0.000000282 9 7 0.000000174 0.000000038 0.000000103 10 7 0.000001492 0.000000311 0.000000344 11 6 -0.000000559 -0.000000599 -0.000000313 12 6 -0.000000457 -0.000000626 -0.000000347 13 6 -0.000000333 -0.000000597 -0.000000338 14 6 -0.000000366 -0.000000236 -0.000000042 15 6 -0.000000152 0.000000326 -0.000000007 16 6 -0.000000485 0.000000420 0.000000100 17 6 -0.000000430 0.000000664 0.000000169 18 6 0.000000008 0.000000681 0.000000246 19 6 0.000000421 0.000000398 0.000000257 20 6 0.000000288 0.000000089 0.000000129 21 6 0.000000062 -0.000000157 0.000000003 22 6 0.000000014 -0.000000118 -0.000000080 23 6 -0.000000352 0.000000018 -0.000000031 24 6 0.000000105 0.000000082 -0.000000044 25 6 0.000000397 0.000000087 0.000000089 26 6 0.000000237 0.000000110 0.000000051 27 6 0.000000536 0.000000142 0.000000152 28 6 0.000000957 0.000000225 0.000000250 29 6 0.000001103 0.000000184 0.000000225 30 6 0.000000832 0.000000107 0.000000156 31 6 0.000001271 0.000000259 0.000000276 32 1 -0.000000578 -0.000000544 -0.000000286 33 1 -0.000001147 -0.000000607 -0.000000393 34 1 -0.000000808 0.000000453 0.000000009 35 1 0.000000141 0.000000957 0.000000347 36 1 0.000000365 -0.000000122 -0.000000015 37 1 -0.000000583 0.000000019 -0.000000056 38 1 -0.000000090 0.000000044 -0.000000001 39 1 0.000000409 0.000000172 0.000000120 40 1 0.000001447 0.000000224 0.000000302 41 1 0.000000929 0.000000121 0.000000169 42 1 0.000000090 -0.000000674 -0.000000253 43 1 -0.000000409 -0.000000824 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000480 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 0.000000041 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 88 DE= 5.46D-12 DEPred=-5.24D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00096 0.00384 0.00592 0.00723 0.01179 Eigenvalues --- 0.01214 0.01524 0.01609 0.01679 0.01842 Eigenvalues --- 0.01878 0.01922 0.02079 0.02114 0.02120 Eigenvalues --- 0.02124 0.02127 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02357 0.02400 0.02427 0.02512 0.02543 Eigenvalues --- 0.02659 0.03151 0.03680 0.04387 0.05510 Eigenvalues --- 0.05605 0.06279 0.06338 0.07029 0.07699 Eigenvalues --- 0.08077 0.08302 0.09247 0.12794 0.13321 Eigenvalues --- 0.15308 0.15749 0.15857 0.15955 0.15976 Eigenvalues --- 0.15999 0.16005 0.16012 0.16028 0.16127 Eigenvalues --- 0.16261 0.16779 0.20701 0.21690 0.22051 Eigenvalues --- 0.22761 0.22975 0.23378 0.23621 0.23876 Eigenvalues --- 0.24002 0.24440 0.24813 0.24920 0.25012 Eigenvalues --- 0.25241 0.25436 0.25859 0.26288 0.26867 Eigenvalues --- 0.27773 0.30477 0.32914 0.34186 0.34703 Eigenvalues --- 0.34941 0.35496 0.35502 0.35799 0.35873 Eigenvalues --- 0.35928 0.35939 0.35980 0.36094 0.36309 Eigenvalues --- 0.36337 0.36473 0.36959 0.38409 0.40227 Eigenvalues --- 0.40959 0.41446 0.42036 0.42595 0.43007 Eigenvalues --- 0.43862 0.44799 0.45428 0.46167 0.46394 Eigenvalues --- 0.47235 0.47282 0.47417 0.48455 0.49312 Eigenvalues --- 0.50560 0.51805 0.52311 0.52690 0.53576 Eigenvalues --- 0.53747 0.54591 0.55485 0.56833 0.60480 Eigenvalues --- 0.62444 0.68150 1.28984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.14171994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.61398462D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 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0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10361 0.00000 0.00000 0.00000 0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05523 0.00000 0.00000 0.00005 0.00005 -3.05518 D80 0.08593 0.00000 0.00000 0.00005 0.00005 0.08598 D81 0.09916 0.00000 0.00000 0.00005 0.00005 0.09921 D82 -3.04287 0.00000 0.00000 0.00005 0.00005 -3.04282 D83 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.721916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229523 5.328495 7.763830 2 9 0 -0.197825 7.355244 1.466898 3 9 0 3.059961 10.104030 4.835245 4 8 0 2.796894 5.893055 5.092814 5 1 0 1.849048 5.717089 5.063909 6 7 0 4.816667 6.251633 1.482633 7 7 0 4.790278 8.247126 2.541872 8 7 0 4.713038 7.232797 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170287 9.202912 15.904723 11 6 0 4.854874 7.605708 1.393748 12 6 0 4.716542 6.055241 2.779320 13 6 0 4.480671 7.502121 4.824287 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295019 7.348533 3.271150 17 6 0 0.562170 8.047816 2.329086 18 6 0 0.533568 9.442853 2.311028 19 6 0 1.361807 10.105887 3.179705 20 6 0 2.146569 9.442789 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261034 7.093777 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073405 6.442490 12.155698 27 6 0 0.703935 6.924037 13.397267 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714197 9.178106 12.514745 30 6 0 1.083299 8.686671 11.277181 31 6 0 0.139713 8.798049 14.864292 32 1 0 4.938616 8.132761 0.458308 33 1 0 4.646398 5.110370 3.289491 34 1 0 1.287027 6.270081 3.235115 35 1 0 -0.182603 9.943222 1.668746 36 1 0 2.664573 8.883027 6.637771 37 1 0 1.578530 4.616985 9.986526 38 1 0 1.218548 5.378693 12.031855 39 1 0 0.557777 6.246526 14.225654 40 1 0 0.572814 10.238824 12.662262 41 1 0 1.235024 9.356937 10.444255 42 1 0 4.766973 8.530562 5.010634 43 1 0 5.078314 6.830238 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788362 4.924795 4.227039 0.000000 5 H 2.754150 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134523 5.400647 4.152285 4.681670 7 N 6.507282 5.179980 3.420767 4.002816 4.627374 8 N 5.344462 5.290675 3.598213 2.868183 3.628300 9 N 2.595630 7.615567 4.749926 4.191101 4.206299 10 N 9.329755 14.555597 11.566324 11.690024 11.565116 11 C 7.256454 5.059431 4.615975 4.566350 5.106070 12 C 5.617719 5.250091 4.833610 3.010583 3.681876 13 C 4.293394 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486472 17 C 6.301684 1.341870 4.092409 4.156342 3.816753 18 C 7.038271 2.367615 3.632009 5.045993 4.815616 19 C 6.677620 3.596136 2.371612 4.844318 4.800956 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364770 6.607166 4.430581 4.324812 24 C 2.555267 8.506513 6.074565 4.887738 4.821972 25 C 3.985263 9.725381 7.072181 6.342840 6.253404 26 C 4.676120 10.802758 8.422726 7.290858 7.170865 27 C 6.050520 11.972169 9.432468 8.625969 8.497816 28 C 6.751803 12.173420 9.285630 9.112161 8.999174 29 C 6.299755 11.234301 8.082987 8.379394 8.293460 30 C 4.993477 9.982766 6.885829 6.999078 6.928892 31 C 8.174452 13.479087 10.526881 10.534770 10.414492 32 H 8.280927 5.291957 5.154884 5.575115 6.049170 33 H 5.090047 5.641613 5.462855 2.699118 3.367764 34 H 4.720609 2.551265 4.516955 2.423406 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202035 5.051293 38 H 4.386414 10.841180 8.804023 7.134846 7.004593 39 H 6.737408 12.829109 10.455671 9.409959 9.267429 40 H 7.130964 11.586418 8.213785 9.007151 8.933635 41 H 4.939843 9.308747 5.945548 6.563218 6.524848 42 H 4.926660 6.211976 2.328186 3.293085 4.053733 43 H 3.972474 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879084 6.042506 0.000000 10 N 15.542729 14.285885 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583750 2.420806 1.437490 4.706779 12.136728 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234541 3.160524 2.848281 4.617140 12.003304 16 C 4.099266 3.681867 3.423735 5.548326 12.852743 17 C 4.695051 4.238148 4.371417 6.594988 13.644363 18 C 5.405095 4.427486 4.858784 6.835196 13.614019 19 C 5.447144 3.951738 4.421402 6.113809 12.848687 20 C 4.899707 3.279306 3.446513 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289835 9.285448 8.391415 2.432634 5.374862 26 C 11.312062 10.464105 9.485942 3.709128 4.818909 27 C 12.622409 11.674261 10.746381 4.846336 3.499266 28 C 13.001496 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113370 4.201941 3.503552 30 C 10.761070 9.499501 8.766038 2.820669 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853575 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940799 4.081919 3.564119 5.754547 13.086031 35 H 6.217327 5.326221 5.866943 7.741630 14.255218 36 H 6.175046 4.658259 4.147243 2.549403 9.696141 37 H 9.245204 8.883474 7.722430 3.332453 7.688572 38 H 11.180097 10.537786 9.466531 4.064178 5.617172 39 H 13.435875 12.586787 11.608299 5.807403 3.477006 40 H 12.605241 11.143436 10.553889 4.837749 3.484087 41 H 10.138134 8.736084 8.110934 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236945 2.078778 4.670598 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235463 3.204171 1.543209 0.000000 15 C 3.945982 3.584744 2.540365 1.564180 0.000000 16 C 4.032783 3.690707 3.547421 2.562193 1.394286 17 C 4.415611 4.629457 4.677441 3.829810 2.393157 18 C 4.784369 5.403007 5.065819 4.356963 2.793209 19 C 4.652101 5.274684 4.383098 3.827459 2.389575 20 C 4.227513 4.443645 3.127817 2.572947 1.390452 21 C 5.578417 4.615336 2.512265 1.468149 2.417827 22 C 6.774729 5.536213 3.601774 2.560506 3.595277 23 C 8.823615 7.255587 5.675862 4.728207 5.817856 24 C 8.984565 7.655016 5.721405 4.781718 5.731446 25 C 10.335469 9.078751 7.037483 6.144286 6.998138 26 C 11.466131 10.066721 8.153641 7.278969 8.208658 27 C 12.719255 11.384051 9.385836 8.532780 9.397473 28 C 12.954593 11.803930 9.644328 8.811686 9.543392 29 C 11.970556 10.979506 8.725732 7.905503 8.529462 30 C 10.633697 9.609293 7.388175 6.536250 7.203784 31 C 14.321661 13.210485 11.014765 10.203594 10.893975 32 H 1.076961 3.122900 4.434996 5.180978 4.681370 33 H 3.140703 1.076092 2.846672 3.324619 4.000285 34 H 4.231319 3.466335 3.773957 2.785537 2.171339 35 H 5.560194 6.352274 6.136980 5.434889 3.870758 36 H 5.824838 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460881 9.914791 8.191425 7.325390 8.349452 39 H 13.600376 12.179921 10.264079 9.420151 10.329767 40 H 12.338912 11.504147 9.175769 8.395574 8.896439 41 H 9.903625 9.042864 6.749712 5.919391 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404382 7.597888 8.193762 7.742209 6.632964 24 C 6.512291 7.602094 7.967305 7.351427 6.275398 25 C 7.810479 8.811151 9.054553 8.380775 7.380132 26 C 8.933377 9.969991 10.305878 9.699078 8.690957 27 C 10.152233 11.125988 11.370055 10.721732 9.768525 28 C 10.383731 11.256238 11.329550 10.592245 9.718112 29 C 9.440802 10.249308 10.208749 9.403358 8.569495 30 C 8.119851 8.985995 9.014761 8.225622 7.324369 31 C 11.740391 12.564740 12.575982 11.820894 10.998222 32 H 4.669357 4.760285 4.955135 4.908440 4.749283 33 H 4.030068 5.121708 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855439 3.892404 2.678684 37 H 7.255205 8.452217 9.126566 8.746875 7.656166 38 H 8.979759 10.084581 10.558460 10.036307 8.987212 39 H 11.034451 12.032164 12.335939 11.728347 10.764692 40 H 9.852327 10.562914 10.381866 9.516253 8.771438 41 H 7.449210 8.247575 8.163872 7.304156 6.439720 42 H 4.059243 5.010400 5.103123 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726613 9.834124 9.943755 11.270055 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866892 4.577498 6.214306 6.551386 7.915670 35 H 6.000131 7.045749 9.116610 8.856422 9.879506 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900243 6.114630 5.922913 7.113000 43 H 2.834315 3.580116 5.324618 5.508316 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667853 13.848536 12.817806 11.498622 33 H 9.651448 10.999980 11.537586 10.821922 9.449275 34 H 8.924806 10.199853 10.571806 9.741472 8.399776 35 H 11.126942 12.143296 12.047519 10.909874 9.772587 36 H 6.239836 7.305650 7.291440 6.199182 4.905416 37 H 2.879744 4.209580 5.252775 5.286094 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309899 9.456469 9.568444 8.553127 7.270724 43 H 7.830565 9.082659 9.447204 8.639387 7.314580 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951196 3.554331 0.000000 35 H 13.249066 5.565052 7.021575 4.255030 0.000000 36 H 8.605683 6.627212 5.419553 4.505906 5.824228 37 H 6.583623 10.697560 7.382786 6.956957 10.032738 38 H 4.569308 12.464782 9.394205 8.842053 11.410179 39 H 2.663251 14.570156 11.730615 11.014731 13.110669 40 H 2.666898 13.131345 11.434333 10.253395 11.023404 41 H 4.587896 10.720744 8.992300 7.842390 8.908589 42 H 10.889337 4.572897 3.830742 4.513565 6.136947 43 H 10.822104 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519826 6.306830 4.943204 4.287525 0.000000 41 H 4.093595 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474853 10.385121 8.891374 43 H 3.388164 6.151137 7.777167 9.899478 9.171077 41 42 43 41 H 0.000000 42 H 6.533130 0.000000 43 H 6.798394 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145022820 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792434872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2812 1299. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000046 -0.000000030 2 9 -0.000000692 0.000000952 0.000000242 3 9 0.000000563 -0.000000137 0.000000048 4 8 -0.000000638 -0.000000066 -0.000000205 5 1 -0.000000859 0.000000171 -0.000000071 6 7 -0.000000721 -0.000000568 -0.000000357 7 7 -0.000000496 -0.000000624 -0.000000294 8 7 -0.000000228 -0.000000652 -0.000000309 9 7 0.000000288 -0.000000034 -0.000000028 10 7 0.000001511 0.000000304 0.000000319 11 6 -0.000000666 -0.000000560 -0.000000299 12 6 -0.000001330 -0.000000562 -0.000000355 13 6 -0.000000207 -0.000000620 -0.000000213 14 6 -0.000000213 -0.000000137 -0.000000163 15 6 -0.000000172 -0.000000014 0.000000058 16 6 -0.000000471 0.000000436 0.000000086 17 6 -0.000000323 0.000000733 0.000000226 18 6 0.000000088 0.000000734 0.000000290 19 6 0.000000279 0.000000441 0.000000140 20 6 0.000000221 0.000000150 0.000000049 21 6 -0.000000001 -0.000000104 -0.000000098 22 6 -0.000000133 -0.000000038 0.000000023 23 6 -0.000000376 -0.000000003 -0.000000075 24 6 0.000000087 -0.000000017 0.000000066 25 6 0.000000367 0.000000087 0.000000093 26 6 0.000000236 0.000000081 0.000000078 27 6 0.000000511 0.000000138 0.000000114 28 6 0.000000973 0.000000181 0.000000183 29 6 0.000001135 0.000000212 0.000000229 30 6 0.000000827 0.000000151 0.000000174 31 6 0.000001248 0.000000274 0.000000322 32 1 -0.000000541 -0.000000570 -0.000000285 33 1 -0.000001180 -0.000000593 -0.000000387 34 1 -0.000000823 0.000000423 0.000000063 35 1 0.000000134 0.000000955 0.000000394 36 1 0.000000365 -0.000000148 0.000000016 37 1 -0.000000559 0.000000059 -0.000000084 38 1 -0.000000121 0.000000070 0.000000011 39 1 0.000000401 0.000000151 0.000000121 40 1 0.000001466 0.000000236 0.000000298 41 1 0.000000949 0.000000129 0.000000198 42 1 0.000000070 -0.000000742 -0.000000244 43 1 -0.000000390 -0.000000832 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000479 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 0.000000036 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 89 DE= 5.91D-12 DEPred=-8.72D-12 R=-6.78D-01 Trust test=-6.78D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00076 0.00403 0.00593 0.00731 0.01181 Eigenvalues --- 0.01215 0.01527 0.01611 0.01681 0.01842 Eigenvalues --- 0.01878 0.01929 0.02079 0.02117 0.02121 Eigenvalues --- 0.02128 0.02131 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02360 0.02409 0.02427 0.02513 0.02543 Eigenvalues --- 0.02663 0.03192 0.03681 0.04401 0.05511 Eigenvalues --- 0.05608 0.06302 0.06367 0.07062 0.07711 Eigenvalues --- 0.08079 0.08302 0.09247 0.12795 0.13322 Eigenvalues --- 0.15342 0.15752 0.15860 0.15962 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16031 0.16127 Eigenvalues --- 0.16287 0.16798 0.20734 0.21727 0.22054 Eigenvalues --- 0.22757 0.22974 0.23387 0.23622 0.23879 Eigenvalues --- 0.24009 0.24444 0.24813 0.24920 0.25012 Eigenvalues --- 0.25248 0.25441 0.25861 0.26300 0.26872 Eigenvalues --- 0.27772 0.30507 0.32915 0.34189 0.34716 Eigenvalues --- 0.34942 0.35496 0.35502 0.35798 0.35873 Eigenvalues --- 0.35928 0.35939 0.35980 0.36094 0.36308 Eigenvalues --- 0.36338 0.36474 0.36973 0.38411 0.40245 Eigenvalues --- 0.40994 0.41449 0.42038 0.42599 0.43008 Eigenvalues --- 0.43866 0.44801 0.45434 0.46167 0.46389 Eigenvalues --- 0.47236 0.47291 0.47421 0.48453 0.49303 Eigenvalues --- 0.50550 0.51813 0.52316 0.52693 0.53608 Eigenvalues --- 0.53763 0.54590 0.55498 0.56834 0.60478 Eigenvalues --- 0.62432 0.68182 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.53364771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45512 0.54488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.036879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229532 5.328495 7.763832 2 9 0 -0.197828 7.355231 1.466903 3 9 0 3.059953 10.104032 4.835243 4 8 0 2.796902 5.893055 5.092815 5 1 0 1.849057 5.717086 5.063910 6 7 0 4.816671 6.251639 1.482631 7 7 0 4.790274 8.247132 2.541870 8 7 0 4.713039 7.232803 3.431501 9 7 0 1.925696 7.700853 8.772245 10 7 0 -0.170289 9.202915 15.904720 11 6 0 4.854872 7.605714 1.393746 12 6 0 4.716546 6.055247 2.779319 13 6 0 4.480673 7.502128 4.824285 14 6 0 2.996154 7.285831 5.186105 15 6 0 2.089119 8.057258 4.171784 16 6 0 1.295019 7.348526 3.271152 17 6 0 0.562165 8.047806 2.329090 18 6 0 0.533557 9.442843 2.311032 19 6 0 1.361795 10.105880 3.179707 20 6 0 2.146562 9.442787 4.069954 21 6 0 2.645194 7.810112 6.511781 22 6 0 2.261038 7.093777 7.631286 23 6 0 1.761912 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073375 6.442487 12.155690 27 6 0 0.703905 6.924036 13.397259 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714226 9.178109 12.514751 30 6 0 1.083328 8.686674 11.277187 31 6 0 0.139711 8.798051 14.864290 32 1 0 4.938613 8.132767 0.458305 33 1 0 4.646407 5.110376 3.289490 34 1 0 1.287031 6.270075 3.235118 35 1 0 -0.182617 9.943208 1.668752 36 1 0 2.664571 8.883027 6.637770 37 1 0 1.578542 4.616984 9.986527 38 1 0 1.218493 5.378687 12.031842 39 1 0 0.557723 6.246522 14.225640 40 1 0 0.572865 10.238830 12.662273 41 1 0 1.235076 9.356941 10.444267 42 1 0 4.766971 8.530570 5.010632 43 1 0 5.078319 6.830246 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046350 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134527 5.400648 4.152286 4.681670 7 N 6.507283 5.179981 3.420767 4.002815 4.627373 8 N 5.344463 5.290676 3.598213 2.868182 3.628299 9 N 2.595630 7.615564 4.749925 4.191102 4.206299 10 N 9.329755 14.555592 11.566322 11.690025 11.565117 11 C 7.256455 5.059434 4.615976 4.566350 5.106070 12 C 5.617720 5.250092 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486471 17 C 6.301681 1.341870 4.092409 4.156342 3.816751 18 C 7.038268 2.367615 3.632009 5.045992 4.815615 19 C 6.677618 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641837 4.185422 2.858797 2.942181 23 C 1.691845 8.364766 6.607166 4.430582 4.324812 24 C 2.555267 8.506508 6.074565 4.887739 4.821972 25 C 3.985263 9.725376 7.072181 6.342841 6.253404 26 C 4.676120 10.802742 8.422728 7.290859 7.170860 27 C 6.050520 11.972153 9.432468 8.625970 8.497812 28 C 6.751803 12.173415 9.285629 9.112162 8.999175 29 C 6.299755 11.234307 8.082983 8.379394 8.293465 30 C 4.993477 9.982774 6.885825 6.999078 6.928897 31 C 8.174453 13.479081 10.526879 10.534770 10.414493 32 H 8.280928 5.291961 5.154884 5.575115 6.049170 33 H 5.090048 5.641613 5.462855 2.699117 3.367763 34 H 4.720607 2.551265 4.516955 2.423406 1.991520 35 H 8.016486 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123458 7.670593 5.202036 5.051293 38 H 4.386414 10.841154 8.804027 7.134847 7.004584 39 H 6.737409 12.829086 10.455672 9.409960 9.267423 40 H 7.130965 11.586432 8.213779 9.007152 8.933642 41 H 4.939843 9.308765 5.945542 6.563219 6.524857 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892907 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583750 2.420806 1.437490 4.706780 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617138 12.003301 16 C 4.099268 3.681868 3.423735 5.548324 12.852740 17 C 4.695054 4.238149 4.371418 6.594985 13.644358 18 C 5.405099 4.427488 4.858786 6.835192 13.614012 19 C 5.447147 3.951740 4.421404 6.113806 12.848681 20 C 4.899709 3.279306 3.446514 5.019427 12.061800 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972650 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034090 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374863 26 C 11.312068 10.464111 9.485949 3.709129 4.818909 27 C 12.622414 11.674266 10.746387 4.846337 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128559 10.813845 10.113365 4.201940 3.503552 30 C 10.761067 9.499495 8.766033 2.820667 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110048 34 H 3.940801 4.081919 3.564120 5.754545 13.086029 35 H 6.217332 5.326224 5.866945 7.741625 14.255209 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180106 10.537797 9.466544 4.064181 5.617172 39 H 13.435882 12.586795 11.608309 5.807404 3.477006 40 H 12.605236 11.143427 10.553880 4.837748 3.484087 41 H 10.138128 8.736074 8.110923 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595275 23 C 8.823616 7.255589 5.675864 4.728207 5.817854 24 C 8.984566 7.655017 5.721407 4.781718 5.731444 25 C 10.335470 9.078752 7.037485 6.144286 6.998136 26 C 11.466136 10.066727 8.153650 7.278971 8.208652 27 C 12.719259 11.384057 9.385843 8.532781 9.397468 28 C 12.954594 11.803931 9.644329 8.811686 9.543389 29 C 11.970553 10.979503 8.725726 7.905502 8.529462 30 C 10.633693 9.609290 7.388169 6.536248 7.203786 31 C 14.321661 13.210485 11.014766 10.203594 10.893973 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466336 3.773958 2.785537 2.171339 35 H 5.560199 6.352276 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587500 5.672426 6.775501 38 H 11.460890 9.914802 8.191440 7.325393 8.349445 39 H 13.600382 12.179928 10.264090 9.420153 10.329760 40 H 12.338906 11.504140 9.175759 8.395571 8.896442 41 H 9.903618 9.042856 6.749698 5.919388 6.462399 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473126 5.648860 6.066911 5.449584 4.267790 23 C 6.404379 7.597884 8.193758 7.742206 6.632962 24 C 6.512288 7.602090 7.967301 7.351423 6.275396 25 C 7.810476 8.811147 9.054547 8.380771 7.380130 26 C 8.933367 9.969978 10.305864 9.699068 8.690952 27 C 10.152224 11.125975 11.370041 10.721722 9.768520 28 C 10.383728 11.256234 11.329544 10.592240 9.718109 29 C 9.440805 10.249312 10.208751 9.403359 8.569494 30 C 8.119855 8.986000 9.014765 8.225623 7.324369 31 C 11.740388 12.564735 12.575976 11.820888 10.998219 32 H 4.669359 4.760289 4.955140 4.908444 4.749285 33 H 4.030068 5.121708 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255203 8.452213 9.126562 8.746872 7.656164 38 H 8.979744 10.084560 10.558440 10.036294 8.987206 39 H 11.034437 12.032146 12.335920 11.728334 10.764686 40 H 9.852335 10.562924 10.381875 9.516257 8.771439 41 H 7.449221 8.247590 8.163885 7.304163 6.439723 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090862 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336203 6.751313 7.325951 8.775357 34 H 3.866891 4.577496 6.214303 6.551384 7.915668 35 H 6.000129 7.045745 9.116604 8.856416 9.879499 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198256 4.836665 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922916 7.113001 43 H 2.834316 3.580118 5.324621 5.508319 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434867 13.667857 13.848537 12.817803 11.498619 33 H 9.651455 10.999985 11.537587 10.821919 9.449272 34 H 8.924796 10.199844 10.571803 9.741476 8.399781 35 H 11.126924 12.143279 12.047511 10.909876 9.772591 36 H 6.239838 7.305652 7.291440 6.199179 4.905412 37 H 2.879744 4.209581 5.252777 5.286097 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309909 9.456478 9.568445 8.553119 7.270716 43 H 7.830579 9.082670 9.447206 8.639379 7.314572 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955946 4.951198 3.554330 0.000000 35 H 13.249057 5.565059 7.021576 4.255030 0.000000 36 H 8.605682 6.627212 5.419552 4.505905 5.824226 37 H 6.583625 10.697561 7.382786 6.956954 10.032733 38 H 4.569308 12.464790 9.394216 8.842037 11.410154 39 H 2.663251 14.570162 11.730624 11.014718 13.110646 40 H 2.666899 13.131340 11.434327 10.253404 11.023414 41 H 4.587896 10.720738 8.992292 7.842402 8.908604 42 H 10.889337 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592993 2.212044 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519821 6.306834 4.943204 4.287525 0.000000 41 H 4.093588 4.774378 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474872 10.385134 8.891360 43 H 3.388164 6.151140 7.777190 9.899495 9.171063 41 42 43 41 H 0.000000 42 H 6.533113 0.000000 43 H 6.798376 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145035662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792447738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2959 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1691 217. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000587 -0.000000060 -0.000000106 2 9 -0.000000677 0.000000978 0.000000262 3 9 0.000000501 -0.000000206 -0.000000016 4 8 -0.000000723 -0.000000128 -0.000000159 5 1 -0.000000769 0.000000192 -0.000000052 6 7 -0.000000963 -0.000000571 -0.000000347 7 7 -0.000000325 -0.000000601 -0.000000263 8 7 -0.000000437 -0.000000633 -0.000000297 9 7 0.000000250 -0.000000022 0.000000064 10 7 0.000001500 0.000000311 0.000000344 11 6 -0.000000626 -0.000000577 -0.000000310 12 6 -0.000001017 -0.000000593 -0.000000364 13 6 -0.000000229 -0.000000618 -0.000000274 14 6 -0.000000305 -0.000000198 -0.000000099 15 6 -0.000000165 0.000000197 0.000000013 16 6 -0.000000489 0.000000423 0.000000079 17 6 -0.000000390 0.000000663 0.000000185 18 6 0.000000049 0.000000705 0.000000255 19 6 0.000000390 0.000000415 0.000000245 20 6 0.000000287 0.000000163 0.000000111 21 6 0.000000023 -0.000000116 -0.000000022 22 6 -0.000000081 -0.000000067 -0.000000068 23 6 -0.000000379 0.000000024 -0.000000045 24 6 0.000000078 0.000000033 0.000000029 25 6 0.000000387 0.000000084 0.000000080 26 6 0.000000239 0.000000105 0.000000074 27 6 0.000000525 0.000000171 0.000000137 28 6 0.000000963 0.000000204 0.000000216 29 6 0.000001108 0.000000178 0.000000241 30 6 0.000000818 0.000000132 0.000000182 31 6 0.000001274 0.000000246 0.000000246 32 1 -0.000000552 -0.000000558 -0.000000285 33 1 -0.000001167 -0.000000596 -0.000000390 34 1 -0.000000815 0.000000430 0.000000039 35 1 0.000000127 0.000000965 0.000000358 36 1 0.000000369 -0.000000144 0.000000001 37 1 -0.000000566 0.000000041 -0.000000069 38 1 -0.000000098 0.000000058 0.000000007 39 1 0.000000414 0.000000164 0.000000115 40 1 0.000001455 0.000000220 0.000000295 41 1 0.000000935 0.000000123 0.000000185 42 1 0.000000071 -0.000000710 -0.000000246 43 1 -0.000000400 -0.000000827 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000011 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 90 DE= -3.18D-11 DEPred=-8.04D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00097 0.00381 0.00592 0.00723 0.01179 Eigenvalues --- 0.01214 0.01524 0.01609 0.01681 0.01842 Eigenvalues --- 0.01878 0.01924 0.02079 0.02114 0.02121 Eigenvalues --- 0.02123 0.02128 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02360 0.02401 0.02427 0.02512 0.02543 Eigenvalues --- 0.02659 0.03171 0.03681 0.04390 0.05510 Eigenvalues --- 0.05606 0.06278 0.06338 0.07039 0.07699 Eigenvalues --- 0.08077 0.08301 0.09247 0.12793 0.13322 Eigenvalues --- 0.15312 0.15749 0.15858 0.15953 0.15976 Eigenvalues --- 0.15999 0.16004 0.16012 0.16028 0.16127 Eigenvalues --- 0.16255 0.16779 0.20696 0.21684 0.22051 Eigenvalues --- 0.22760 0.22974 0.23377 0.23621 0.23877 Eigenvalues --- 0.24003 0.24438 0.24813 0.24920 0.25012 Eigenvalues --- 0.25240 0.25437 0.25859 0.26291 0.26872 Eigenvalues --- 0.27770 0.30483 0.32912 0.34185 0.34697 Eigenvalues --- 0.34940 0.35496 0.35501 0.35798 0.35873 Eigenvalues --- 0.35928 0.35937 0.35979 0.36092 0.36307 Eigenvalues --- 0.36335 0.36473 0.36952 0.38405 0.40235 Eigenvalues --- 0.40967 0.41444 0.42030 0.42595 0.43005 Eigenvalues --- 0.43858 0.44795 0.45433 0.46167 0.46391 Eigenvalues --- 0.47235 0.47283 0.47417 0.48456 0.49302 Eigenvalues --- 0.50548 0.51814 0.52311 0.52691 0.53573 Eigenvalues --- 0.53753 0.54591 0.55492 0.56834 0.60482 Eigenvalues --- 0.62462 0.68142 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.28330674D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.66659014D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 -0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 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0.00003 0.09921 D82 -3.04284 0.00000 0.00000 0.00003 0.00003 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.858443D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229523 5.328495 7.763831 2 9 0 -0.197823 7.355244 1.466896 3 9 0 3.059960 10.104031 4.835245 4 8 0 2.796893 5.893055 5.092814 5 1 0 1.849047 5.717089 5.063908 6 7 0 4.816669 6.251633 1.482633 7 7 0 4.790277 8.247125 2.541873 8 7 0 4.713038 7.232796 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202912 15.904723 11 6 0 4.854875 7.605708 1.393748 12 6 0 4.716541 6.055240 2.779321 13 6 0 4.480670 7.502122 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057262 4.171783 16 6 0 1.295020 7.348533 3.271149 17 6 0 0.562171 8.047816 2.329085 18 6 0 0.533568 9.442853 2.311027 19 6 0 1.361807 10.105887 3.179704 20 6 0 2.146568 9.442790 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261033 7.093777 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081501 26 6 0 1.073406 6.442490 12.155699 27 6 0 0.703936 6.924037 13.397268 28 6 0 0.521515 8.297122 13.582491 29 6 0 0.714197 9.178106 12.514745 30 6 0 1.083299 8.686671 11.277181 31 6 0 0.139714 8.798048 14.864292 32 1 0 4.938619 8.132760 0.458308 33 1 0 4.646396 5.110370 3.289491 34 1 0 1.287027 6.270082 3.235114 35 1 0 -0.182602 9.943222 1.668744 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578531 4.616985 9.986526 38 1 0 1.218550 5.378693 12.031856 39 1 0 0.557779 6.246525 14.225654 40 1 0 0.572813 10.238824 12.662262 41 1 0 1.235023 9.356937 10.444255 42 1 0 4.766972 8.530562 5.010635 43 1 0 5.078313 6.830238 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134524 5.400649 4.152285 4.681671 7 N 6.507282 5.179978 3.420769 4.002815 4.627373 8 N 5.344461 5.290674 3.598214 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206300 10 N 9.329755 14.555600 11.566324 11.690025 11.565118 11 C 7.256454 5.059431 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513169 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185421 2.858797 2.942182 23 C 1.691845 8.364772 6.607166 4.430582 4.324814 24 C 2.555267 8.506515 6.074564 4.887739 4.821974 25 C 3.985263 9.725383 7.072181 6.342841 6.253406 26 C 4.676119 10.802761 8.422726 7.290859 7.170866 27 C 6.050519 11.972171 9.432467 8.625970 8.497817 28 C 6.751803 12.173422 9.285630 9.112162 8.999176 29 C 6.299755 11.234304 8.082986 8.379394 8.293461 30 C 4.993477 9.982769 6.885829 6.999078 6.928893 31 C 8.174452 13.479089 10.526880 10.534770 10.414493 32 H 8.280928 5.291958 5.154886 5.575115 6.049171 33 H 5.090046 5.641611 5.462855 2.699117 3.367762 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123464 7.670593 5.202036 5.051295 38 H 4.386414 10.841183 8.804023 7.134847 7.004594 39 H 6.737408 12.829112 10.455670 9.409960 9.267431 40 H 7.130964 11.586420 8.213785 9.007152 8.933636 41 H 4.939843 9.308749 5.945547 6.563219 6.524849 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160523 2.848281 4.617141 12.003305 16 C 4.099267 3.681866 3.423734 5.548328 12.852745 17 C 4.695052 4.238147 4.371417 6.594990 13.644365 18 C 5.405097 4.427485 4.858784 6.835197 13.614021 19 C 5.447146 3.951738 4.421403 6.113810 12.848688 20 C 4.899709 3.279306 3.446514 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312063 10.464105 9.485941 3.709128 4.818909 27 C 12.622409 11.674260 10.746380 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766038 2.820669 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081917 3.564118 5.754548 13.086033 35 H 6.217329 5.326220 5.866943 7.741631 14.255221 36 H 6.175047 4.658260 4.147243 2.549403 9.696141 37 H 9.245204 8.883473 7.722430 3.332453 7.688572 38 H 11.180097 10.537786 9.466531 4.064178 5.617172 39 H 13.435875 12.586787 11.608298 5.807403 3.477006 40 H 12.605241 11.143436 10.553889 4.837749 3.484087 41 H 10.138134 8.736084 8.110934 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979555 43 H 4.005970 3.236946 2.078778 4.670597 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690705 3.547421 2.562193 1.394286 17 C 4.415612 4.629456 4.677441 3.829810 2.393157 18 C 4.784370 5.403006 5.065819 4.356963 2.793209 19 C 4.652103 5.274683 4.383099 3.827459 2.389575 20 C 4.227514 4.443645 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721405 4.781718 5.731447 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466131 10.066720 8.153641 7.278970 8.208659 27 C 12.719255 11.384050 9.385835 8.532780 9.397474 28 C 12.954594 11.803929 9.644328 8.811686 9.543393 29 C 11.970557 10.979505 8.725732 7.905503 8.529463 30 C 10.633697 9.609293 7.388175 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203595 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231319 3.466333 3.773957 2.785536 2.171339 35 H 5.560195 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991213 6.587498 5.672426 6.775503 38 H 11.460881 9.914790 8.191424 7.325390 8.349454 39 H 13.600376 12.179919 10.264078 9.420151 10.329768 40 H 12.338912 11.504146 9.175769 8.395574 8.896440 41 H 9.903626 9.042864 6.749711 5.919391 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977060 4.245044 2.979393 22 C 4.473129 5.648864 6.066914 5.449586 4.267792 23 C 6.404383 7.597890 8.193764 7.742210 6.632964 24 C 6.512292 7.602096 7.967307 7.351428 6.275398 25 C 7.810481 8.811153 9.054555 8.380776 7.380133 26 C 8.933379 9.969994 10.305880 9.699079 8.690958 27 C 10.152235 11.125990 11.370057 10.721734 9.768525 28 C 10.383733 11.256240 11.329552 10.592247 9.718112 29 C 9.440804 10.249310 10.208751 9.403360 8.569495 30 C 8.119852 8.985997 9.014762 8.225623 7.324369 31 C 11.740392 12.564742 12.575984 11.820895 10.998223 32 H 4.669357 4.760286 4.955137 4.908443 4.749285 33 H 4.030066 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855440 3.892404 2.678684 37 H 7.255207 8.452218 9.126567 8.746876 7.656166 38 H 8.979761 10.084583 10.558462 10.036308 8.987212 39 H 11.034452 12.032167 12.335941 11.728348 10.764693 40 H 9.852329 10.562916 10.381868 9.516254 8.771439 41 H 7.449211 8.247577 8.163873 7.304157 6.439721 42 H 4.059243 5.010400 5.103122 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751310 7.325949 8.775355 34 H 3.866892 4.577499 6.214307 6.551388 7.915672 35 H 6.000131 7.045750 9.116612 8.856424 9.879508 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900243 6.114630 5.922913 7.112999 43 H 2.834315 3.580116 5.324617 5.508315 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667854 13.848537 12.817807 11.498623 33 H 9.651447 10.999979 11.537585 10.821921 9.449274 34 H 8.924808 10.199854 10.571807 9.741473 8.399777 35 H 11.126944 12.143298 12.047522 10.909876 9.772589 36 H 6.239836 7.305650 7.291440 6.199182 4.905416 37 H 2.879744 4.209580 5.252775 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309898 9.456469 9.568443 8.553127 7.270724 43 H 7.830564 9.082657 9.447203 8.639386 7.314579 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955950 4.951196 3.554328 0.000000 35 H 13.249068 5.565054 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697561 7.382784 6.956958 10.032740 38 H 4.569308 12.464783 9.394204 8.842055 11.410181 39 H 2.663251 14.570156 11.730614 11.014733 13.110672 40 H 2.666898 13.131346 11.434332 10.253397 11.023406 41 H 4.587896 10.720745 8.992299 7.842391 8.908591 42 H 10.889336 4.572897 3.830743 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519826 6.306830 4.943204 4.287525 0.000000 41 H 4.093595 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474853 10.385120 8.891374 43 H 3.388164 6.151136 7.777166 9.899477 9.171076 41 42 43 41 H 0.000000 42 H 6.533130 0.000000 43 H 6.798393 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144467746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791879802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3305 2645. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2471 2413. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000643 -0.000000006 0.000000006 2 9 -0.000000699 0.000000931 0.000000216 3 9 0.000000653 -0.000000078 0.000000121 4 8 -0.000000744 -0.000000083 -0.000000125 5 1 -0.000000777 0.000000164 -0.000000063 6 7 -0.000001076 -0.000000587 -0.000000387 7 7 -0.000000243 -0.000000627 -0.000000244 8 7 -0.000000564 -0.000000632 -0.000000334 9 7 0.000000269 -0.000000152 -0.000000127 10 7 0.000001516 0.000000293 0.000000292 11 6 -0.000000599 -0.000000558 -0.000000292 12 6 -0.000000848 -0.000000587 -0.000000304 13 6 -0.000000283 -0.000000628 -0.000000221 14 6 -0.000000274 -0.000000087 0.000000005 15 6 -0.000000124 -0.000000145 0.000000125 16 6 -0.000000449 0.000000489 0.000000093 17 6 -0.000000359 0.000000642 0.000000237 18 6 -0.000000069 0.000000415 0.000000130 19 6 0.000000289 0.000001161 0.000000120 20 6 0.000000295 -0.000000211 0.000000163 21 6 -0.000000042 -0.000000193 -0.000000002 22 6 -0.000000060 0.000000061 0.000000022 23 6 -0.000000321 -0.000000013 -0.000000156 24 6 0.000000109 0.000000079 -0.000000067 25 6 0.000000371 0.000000086 0.000000116 26 6 0.000000211 0.000000070 0.000000130 27 6 0.000000488 0.000000282 0.000000144 28 6 0.000000957 0.000000199 0.000000252 29 6 0.000001115 0.000000122 0.000000346 30 6 0.000000831 0.000000194 0.000000193 31 6 0.000001304 0.000000203 0.000000138 32 1 -0.000000560 -0.000000553 -0.000000308 33 1 -0.000001162 -0.000000587 -0.000000401 34 1 -0.000000825 0.000000454 0.000000042 35 1 0.000000104 0.000001007 0.000000356 36 1 0.000000371 -0.000000223 -0.000000009 37 1 -0.000000549 0.000000089 -0.000000101 38 1 -0.000000133 0.000000081 -0.000000002 39 1 0.000000397 0.000000172 0.000000068 40 1 0.000001488 0.000000194 0.000000280 41 1 0.000000959 0.000000108 0.000000203 42 1 0.000000082 -0.000000740 -0.000000263 43 1 -0.000000406 -0.000000803 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000069 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 91 DE= 1.09D-11 DEPred=-1.86D-12 R=-5.87D+00 Trust test=-5.87D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00059 0.00416 0.00594 0.00739 0.01183 Eigenvalues --- 0.01214 0.01529 0.01611 0.01680 0.01842 Eigenvalues --- 0.01878 0.01938 0.02080 0.02118 0.02121 Eigenvalues --- 0.02128 0.02136 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02427 0.02429 0.02513 0.02543 Eigenvalues --- 0.02673 0.03174 0.03682 0.04442 0.05513 Eigenvalues --- 0.05613 0.06316 0.06399 0.07070 0.07729 Eigenvalues --- 0.08081 0.08302 0.09246 0.12807 0.13358 Eigenvalues --- 0.15370 0.15758 0.15863 0.15963 0.15981 Eigenvalues --- 0.16001 0.16004 0.16012 0.16032 0.16127 Eigenvalues --- 0.16317 0.16784 0.20771 0.21764 0.22059 Eigenvalues --- 0.22772 0.22976 0.23387 0.23624 0.23882 Eigenvalues --- 0.24017 0.24456 0.24815 0.24921 0.25016 Eigenvalues --- 0.25253 0.25456 0.25862 0.26328 0.26905 Eigenvalues --- 0.27776 0.30586 0.32924 0.34206 0.34726 Eigenvalues --- 0.34943 0.35495 0.35500 0.35799 0.35873 Eigenvalues --- 0.35928 0.35943 0.35979 0.36093 0.36310 Eigenvalues --- 0.36343 0.36478 0.36990 0.38427 0.40332 Eigenvalues --- 0.40973 0.41476 0.42052 0.42596 0.43006 Eigenvalues --- 0.43898 0.44796 0.45458 0.46167 0.46416 Eigenvalues --- 0.47238 0.47286 0.47432 0.48533 0.49321 Eigenvalues --- 0.50589 0.51854 0.52343 0.52720 0.53621 Eigenvalues --- 0.53762 0.54608 0.55442 0.56833 0.60498 Eigenvalues --- 0.62467 0.68212 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.90677451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18465 0.81535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 -0.00000 0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 -0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 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=-1.223727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229531 5.328495 7.763832 2 9 0 -0.197826 7.355233 1.466901 3 9 0 3.059954 10.104032 4.835244 4 8 0 2.796900 5.893055 5.092815 5 1 0 1.849055 5.717086 5.063909 6 7 0 4.816671 6.251638 1.482632 7 7 0 4.790275 8.247131 2.541870 8 7 0 4.713039 7.232802 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170288 9.202914 15.904721 11 6 0 4.854873 7.605713 1.393746 12 6 0 4.716545 6.055245 2.779319 13 6 0 4.480672 7.502127 4.824286 14 6 0 2.996153 7.285831 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348527 3.271151 17 6 0 0.562166 8.047808 2.329089 18 6 0 0.533560 9.442844 2.311031 19 6 0 1.361797 10.105882 3.179706 20 6 0 2.146563 9.442787 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261037 7.093778 7.631286 23 6 0 1.761910 5.489022 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073381 6.442488 12.155692 27 6 0 0.703911 6.924036 13.397261 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714220 9.178109 12.514750 30 6 0 1.083323 8.686674 11.277186 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938615 8.132765 0.458306 33 1 0 4.646404 5.110375 3.289490 34 1 0 1.287030 6.270076 3.235117 35 1 0 -0.182614 9.943211 1.668750 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578540 4.616985 9.986527 38 1 0 1.218504 5.378688 12.031845 39 1 0 0.557734 6.246522 14.225642 40 1 0 0.572856 10.238829 12.662271 41 1 0 1.235066 9.356941 10.444265 42 1 0 4.766971 8.530568 5.010633 43 1 0 5.078318 6.830245 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507282 5.179980 3.420768 4.002815 4.627372 8 N 5.344463 5.290675 3.598214 2.868182 3.628298 9 N 2.595630 7.615565 4.749925 4.191102 4.206299 10 N 9.329755 14.555594 11.566322 11.690025 11.565117 11 C 7.256455 5.059433 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833610 3.010582 3.681874 13 C 4.293395 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942182 23 C 1.691845 8.364767 6.607165 4.430582 4.324813 24 C 2.555267 8.506510 6.074564 4.887739 4.821973 25 C 3.985263 9.725378 7.072180 6.342841 6.253405 26 C 4.676120 10.802746 8.422727 7.290859 7.170862 27 C 6.050520 11.972157 9.432468 8.625969 8.497813 28 C 6.751803 12.173417 9.285629 9.112162 8.999175 29 C 6.299755 11.234307 8.082983 8.379395 8.293465 30 C 4.993477 9.982773 6.885826 6.999079 6.928896 31 C 8.174452 13.479083 10.526879 10.534770 10.414493 32 H 8.280928 5.291961 5.154885 5.575116 6.049170 33 H 5.090048 5.641612 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123459 7.670593 5.202036 5.051294 38 H 4.386414 10.841160 8.804026 7.134847 7.004587 39 H 6.737408 12.829091 10.455672 9.409960 9.267425 40 H 7.130965 11.586431 8.213780 9.007152 8.933641 41 H 4.939844 9.308763 5.945543 6.563219 6.524856 42 H 4.926660 6.211977 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852741 17 C 4.695054 4.238149 4.371418 6.594986 13.644360 18 C 5.405099 4.427487 4.858785 6.835193 13.614015 19 C 5.447147 3.951740 4.421404 6.113807 12.848683 20 C 4.899709 3.279306 3.446514 5.019428 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312067 10.464110 9.485947 3.709129 4.818909 27 C 12.622413 11.674264 10.746385 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813846 10.113366 4.201940 3.503552 30 C 10.761068 9.499496 8.766034 2.820668 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940801 4.081918 3.564119 5.754546 13.086030 35 H 6.217331 5.326223 5.866944 7.741626 14.255212 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180104 10.537795 9.466541 4.064180 5.617171 39 H 13.435881 12.586793 11.608306 5.807404 3.477006 40 H 12.605237 11.143428 10.553882 4.837748 3.484087 41 H 10.138129 8.736076 8.110925 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690706 3.547422 2.562193 1.394286 17 C 4.415614 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383100 3.827459 2.389576 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731444 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466135 10.066725 8.153648 7.278971 8.208654 27 C 12.719258 11.384055 9.385841 8.532781 9.397469 28 C 12.954594 11.803930 9.644329 8.811686 9.543390 29 C 11.970554 10.979503 8.725727 7.905502 8.529463 30 C 10.633694 9.609290 7.388170 6.536249 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587499 5.672426 6.775501 38 H 11.460888 9.914799 8.191437 7.325392 8.349447 39 H 13.600381 12.179926 10.264088 9.420153 10.329762 40 H 12.338907 11.504141 9.175761 8.395572 8.896442 41 H 9.903620 9.042858 6.749701 5.919389 6.462399 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245043 2.979392 22 C 4.473127 5.648861 6.066911 5.449584 4.267791 23 C 6.404380 7.597885 8.193760 7.742207 6.632962 24 C 6.512289 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811148 9.054549 8.380772 7.380130 26 C 8.933369 9.969981 10.305867 9.699070 8.690953 27 C 10.152226 11.125978 11.370045 10.721725 9.768521 28 C 10.383729 11.256235 11.329546 10.592242 9.718109 29 C 9.440806 10.249312 10.208752 9.403359 8.569494 30 C 8.119855 8.986000 9.014765 8.225624 7.324369 31 C 11.740389 12.564737 12.575978 11.820890 10.998220 32 H 4.669359 4.760288 4.955139 4.908445 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255204 8.452214 9.126563 8.746873 7.656164 38 H 8.979748 10.084565 10.558444 10.036297 8.987207 39 H 11.034440 12.032150 12.335924 11.728337 10.764687 40 H 9.852334 10.562923 10.381875 9.516257 8.771439 41 H 7.449220 8.247588 8.163883 7.304162 6.439723 42 H 4.059244 5.010401 5.103123 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214304 6.551385 7.915669 35 H 6.000130 7.045746 9.116606 8.856418 9.879501 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198255 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454836 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114631 5.922915 7.113001 43 H 2.834316 3.580118 5.324620 5.508318 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498620 33 H 9.651453 10.999984 11.537586 10.821919 9.449272 34 H 8.924798 10.199846 10.571804 9.741476 8.399781 35 H 11.126929 12.143283 12.047514 10.909877 9.772591 36 H 6.239838 7.305652 7.291440 6.199180 4.905413 37 H 2.879744 4.209580 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309907 9.456476 9.568444 8.553121 7.270717 43 H 7.830575 9.082667 9.447205 8.639380 7.314573 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955947 4.951198 3.554329 0.000000 35 H 13.249060 5.565058 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824227 37 H 6.583624 10.697561 7.382785 6.956955 10.032735 38 H 4.569308 12.464789 9.394214 8.842041 11.410159 39 H 2.663251 14.570160 11.730621 11.014721 13.110651 40 H 2.666898 13.131341 11.434328 10.253403 11.023413 41 H 4.587896 10.720739 8.992293 7.842401 8.908602 42 H 10.889337 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212045 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519822 6.306833 4.943204 4.287525 0.000000 41 H 4.093590 4.774377 4.283360 4.942903 2.477055 42 H 2.681770 7.088142 8.474868 10.385131 8.891363 43 H 3.388164 6.151139 7.777185 9.899491 9.171065 41 42 43 41 H 0.000000 42 H 6.533116 0.000000 43 H 6.798379 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145021368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792433437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000020 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2450 1652. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000059 -0.000000125 2 9 -0.000000692 0.000000965 0.000000243 3 9 0.000000483 -0.000000225 -0.000000036 4 8 -0.000000726 -0.000000122 -0.000000141 5 1 -0.000000779 0.000000183 -0.000000047 6 7 -0.000001050 -0.000000563 -0.000000349 7 7 -0.000000265 -0.000000596 -0.000000277 8 7 -0.000000521 -0.000000628 -0.000000292 9 7 0.000000235 0.000000002 0.000000046 10 7 0.000001497 0.000000317 0.000000356 11 6 -0.000000608 -0.000000576 -0.000000300 12 6 -0.000000894 -0.000000612 -0.000000367 13 6 -0.000000267 -0.000000605 -0.000000263 14 6 -0.000000293 -0.000000189 -0.000000103 15 6 -0.000000176 0.000000223 0.000000010 16 6 -0.000000465 0.000000417 0.000000112 17 6 -0.000000386 0.000000693 0.000000186 18 6 0.000000072 0.000000757 0.000000285 19 6 0.000000379 0.000000339 0.000000233 20 6 0.000000283 0.000000179 0.000000106 21 6 0.000000030 -0.000000123 -0.000000057 22 6 -0.000000060 -0.000000078 -0.000000048 23 6 -0.000000366 0.000000018 -0.000000044 24 6 0.000000078 0.000000018 0.000000058 25 6 0.000000386 0.000000092 0.000000075 26 6 0.000000241 0.000000097 0.000000059 27 6 0.000000525 0.000000155 0.000000139 28 6 0.000000959 0.000000217 0.000000232 29 6 0.000001113 0.000000187 0.000000232 30 6 0.000000824 0.000000124 0.000000174 31 6 0.000001272 0.000000246 0.000000248 32 1 -0.000000557 -0.000000560 -0.000000283 33 1 -0.000001163 -0.000000595 -0.000000391 34 1 -0.000000817 0.000000428 0.000000033 35 1 0.000000134 0.000000956 0.000000364 36 1 0.000000367 -0.000000138 0.000000003 37 1 -0.000000569 0.000000034 -0.000000066 38 1 -0.000000099 0.000000055 0.000000008 39 1 0.000000413 0.000000157 0.000000122 40 1 0.000001453 0.000000227 0.000000296 41 1 0.000000934 0.000000126 0.000000182 42 1 0.000000075 -0.000000715 -0.000000251 43 1 -0.000000397 -0.000000829 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000475 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 0.000000012 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 92 DE= 1.09D-11 DEPred=-1.22D-11 R=-8.92D-01 Trust test=-8.92D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00096 0.00370 0.00592 0.00721 0.01179 Eigenvalues --- 0.01215 0.01524 0.01608 0.01680 0.01842 Eigenvalues --- 0.01878 0.01922 0.02079 0.02108 0.02120 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02361 0.02405 0.02428 0.02513 0.02543 Eigenvalues --- 0.02658 0.03172 0.03681 0.04401 0.05511 Eigenvalues --- 0.05607 0.06265 0.06338 0.07038 0.07699 Eigenvalues --- 0.08075 0.08296 0.09247 0.12792 0.13321 Eigenvalues --- 0.15303 0.15750 0.15862 0.15948 0.15975 Eigenvalues --- 0.16000 0.16005 0.16012 0.16024 0.16127 Eigenvalues --- 0.16232 0.16775 0.20661 0.21674 0.22052 Eigenvalues --- 0.22748 0.22974 0.23378 0.23621 0.23880 Eigenvalues --- 0.24000 0.24440 0.24813 0.24921 0.25013 Eigenvalues --- 0.25234 0.25442 0.25859 0.26297 0.26886 Eigenvalues --- 0.27775 0.30502 0.32913 0.34195 0.34698 Eigenvalues --- 0.34939 0.35493 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35932 0.35979 0.36093 0.36310 Eigenvalues --- 0.36331 0.36478 0.36942 0.38401 0.40294 Eigenvalues --- 0.40951 0.41477 0.42014 0.42584 0.42996 Eigenvalues --- 0.43824 0.44804 0.45466 0.46168 0.46383 Eigenvalues --- 0.47236 0.47285 0.47444 0.48485 0.49313 Eigenvalues --- 0.50567 0.51810 0.52316 0.52690 0.53542 Eigenvalues --- 0.53770 0.54595 0.55480 0.56832 0.60507 Eigenvalues --- 0.62506 0.68136 1.28984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.83318236D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83661 0.16339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 -0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 0.00000 -0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 0.00000 2.52318 R14 2.53514 0.00000 -0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 -0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 -0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 -0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 -0.00000 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-0.00000 -0.00634 D95 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 -0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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 0.000002 0.000004 YES Predicted change in Energy=-4.066602D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229529 5.328495 7.763832 2 9 0 -0.197826 7.355235 1.466900 3 9 0 3.059955 10.104031 4.835244 4 8 0 2.796899 5.893055 5.092815 5 1 0 1.849054 5.717087 5.063909 6 7 0 4.816671 6.251637 1.482632 7 7 0 4.790275 8.247130 2.541871 8 7 0 4.713039 7.232801 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202913 15.904722 11 6 0 4.854874 7.605712 1.393747 12 6 0 4.716545 6.055245 2.779320 13 6 0 4.480671 7.502126 4.824286 14 6 0 2.996152 7.285831 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348528 3.271151 17 6 0 0.562167 8.047809 2.329088 18 6 0 0.533561 9.442846 2.311030 19 6 0 1.361799 10.105883 3.179705 20 6 0 2.146563 9.442788 4.069954 21 6 0 2.645192 7.810113 6.511781 22 6 0 2.261036 7.093778 7.631286 23 6 0 1.761910 5.489022 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073386 6.442488 12.155693 27 6 0 0.703915 6.924036 13.397262 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714216 9.178108 12.514749 30 6 0 1.083319 8.686673 11.277185 31 6 0 0.139713 8.798049 14.864291 32 1 0 4.938616 8.132764 0.458307 33 1 0 4.646403 5.110374 3.289491 34 1 0 1.287029 6.270077 3.235116 35 1 0 -0.182612 9.943213 1.668748 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578539 4.616985 9.986527 38 1 0 1.218512 5.378689 12.031846 39 1 0 0.557742 6.246523 14.225644 40 1 0 0.572849 10.238828 12.662270 41 1 0 1.235059 9.356940 10.444263 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078317 6.830244 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134526 5.400648 4.152286 4.681670 7 N 6.507282 5.179980 3.420768 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615566 4.749925 4.191102 4.206299 10 N 9.329755 14.555596 11.566322 11.690025 11.565117 11 C 7.256454 5.059433 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816751 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844318 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942182 23 C 1.691845 8.364768 6.607165 4.430582 4.324813 24 C 2.555267 8.506511 6.074564 4.887739 4.821973 25 C 3.985263 9.725379 7.072180 6.342840 6.253405 26 C 4.676120 10.802749 8.422727 7.290859 7.170862 27 C 6.050520 11.972160 9.432468 8.625969 8.497814 28 C 6.751803 12.173418 9.285629 9.112162 8.999175 29 C 6.299755 11.234307 8.082984 8.379394 8.293464 30 C 4.993477 9.982773 6.885826 6.999078 6.928896 31 C 8.174452 13.479085 10.526879 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575116 6.049170 33 H 5.090047 5.641612 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423406 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123460 7.670592 5.202036 5.051294 38 H 4.386414 10.841164 8.804025 7.134847 7.004588 39 H 6.737408 12.829095 10.455671 9.409959 9.267426 40 H 7.130965 11.586430 8.213781 9.007152 8.933640 41 H 4.939843 9.308761 5.945544 6.563219 6.524855 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542729 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852742 17 C 4.695053 4.238149 4.371418 6.594987 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614016 19 C 5.447147 3.951740 4.421404 6.113807 12.848684 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312066 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674264 10.746384 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113366 4.201941 3.503552 30 C 10.761068 9.499497 8.766034 2.820668 4.822045 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754546 13.086031 35 H 6.217330 5.326223 5.866944 7.741627 14.255214 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688573 38 H 11.180103 10.537793 9.466539 4.064180 5.617171 39 H 13.435879 12.586792 11.608305 5.807404 3.477006 40 H 12.605238 11.143430 10.553883 4.837748 3.484087 41 H 10.138130 8.736078 8.110926 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389576 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255587 5.675862 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998137 26 C 11.466134 10.066724 8.153647 7.278970 8.208655 27 C 12.719258 11.384054 9.385840 8.532780 9.397470 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970554 10.979503 8.725728 7.905502 8.529463 30 C 10.633695 9.609291 7.388171 6.536249 7.203786 31 C 14.321661 13.210484 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460887 9.914797 8.191434 7.325392 8.349448 39 H 13.600380 12.179925 10.264086 9.420152 10.329763 40 H 12.338908 11.504142 9.175762 8.395572 8.896442 41 H 9.903621 9.042859 6.749702 5.919389 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404380 7.597886 8.193761 7.742208 6.632963 24 C 6.512290 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054550 8.380773 7.380131 26 C 8.933371 9.969983 10.305870 9.699072 8.690954 27 C 10.152228 11.125980 11.370047 10.721727 9.768522 28 C 10.383730 11.256236 11.329547 10.592243 9.718110 29 C 9.440805 10.249312 10.208752 9.403360 8.569495 30 C 8.119855 8.986000 9.014765 8.225624 7.324369 31 C 11.740390 12.564738 12.575979 11.820891 10.998220 32 H 4.669359 4.760288 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255204 8.452215 9.126564 8.746873 7.656165 38 H 8.979750 10.084568 10.558447 10.036299 8.987208 39 H 11.034443 12.032153 12.335928 11.728339 10.764688 40 H 9.852334 10.562922 10.381874 9.516257 8.771439 41 H 7.449218 8.247586 8.163882 7.304162 6.439723 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530397 4.951993 3.747577 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214305 6.551385 7.915670 35 H 6.000130 7.045747 9.116608 8.856420 9.879503 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198255 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641832 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508317 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498620 33 H 9.651452 10.999983 11.537586 10.821920 9.449272 34 H 8.924800 10.199848 10.571805 9.741476 8.399780 35 H 11.126932 12.143286 12.047516 10.909878 9.772591 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309905 9.456474 9.568444 8.553122 7.270718 43 H 7.830573 9.082665 9.447205 8.639381 7.314574 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955948 4.951198 3.554329 0.000000 35 H 13.249062 5.565057 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824227 37 H 6.583624 10.697561 7.382785 6.956956 10.032736 38 H 4.569308 12.464787 9.394212 8.842043 11.410163 39 H 2.663251 14.570160 11.730620 11.014723 13.110655 40 H 2.666898 13.131342 11.434328 10.253403 11.023413 41 H 4.587896 10.720740 8.992294 7.842399 8.908601 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212045 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942903 2.477055 42 H 2.681770 7.088141 8.474865 10.385129 8.891364 43 H 3.388164 6.151138 7.777182 9.899488 9.171067 41 42 43 41 H 0.000000 42 H 6.533118 0.000000 43 H 6.798381 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144973890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792385958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2868. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3361 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2126 382. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 -0.000000077 -0.000000120 2 9 -0.000000664 0.000000990 0.000000279 3 9 0.000000552 -0.000000167 0.000000022 4 8 -0.000000702 -0.000000104 -0.000000157 5 1 -0.000000803 0.000000176 -0.000000051 6 7 -0.000000983 -0.000000568 -0.000000359 7 7 -0.000000314 -0.000000613 -0.000000271 8 7 -0.000000465 -0.000000624 -0.000000293 9 7 0.000000242 0.000000016 0.000000034 10 7 0.000001505 0.000000306 0.000000326 11 6 -0.000000620 -0.000000571 -0.000000300 12 6 -0.000000982 -0.000000587 -0.000000361 13 6 -0.000000261 -0.000000621 -0.000000275 14 6 -0.000000260 -0.000000178 -0.000000139 15 6 -0.000000177 0.000000125 0.000000018 16 6 -0.000000503 0.000000436 0.000000063 17 6 -0.000000355 0.000000739 0.000000204 18 6 0.000000083 0.000000733 0.000000306 19 6 0.000000309 0.000000295 0.000000158 20 6 0.000000225 0.000000185 0.000000064 21 6 0.000000034 -0.000000123 -0.000000076 22 6 -0.000000087 -0.000000078 0.000000003 23 6 -0.000000373 0.000000004 -0.000000037 24 6 0.000000085 0.000000014 0.000000028 25 6 0.000000384 0.000000083 0.000000086 26 6 0.000000235 0.000000091 0.000000069 27 6 0.000000526 0.000000116 0.000000123 28 6 0.000000968 0.000000194 0.000000204 29 6 0.000001124 0.000000214 0.000000209 30 6 0.000000832 0.000000136 0.000000159 31 6 0.000001241 0.000000288 0.000000353 32 1 -0.000000555 -0.000000562 -0.000000283 33 1 -0.000001167 -0.000000603 -0.000000387 34 1 -0.000000814 0.000000436 0.000000042 35 1 0.000000154 0.000000942 0.000000390 36 1 0.000000364 -0.000000116 0.000000008 37 1 -0.000000569 0.000000031 -0.000000064 38 1 -0.000000108 0.000000054 0.000000005 39 1 0.000000402 0.000000156 0.000000129 40 1 0.000001459 0.000000241 0.000000304 41 1 0.000000943 0.000000130 0.000000181 42 1 0.000000078 -0.000000706 -0.000000244 43 1 -0.000000393 -0.000000834 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000475 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 0.000000016 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 93 Trust test= 0.00D+00 RLast= 7.75D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00084 0.00399 0.00592 0.00727 0.01181 Eigenvalues --- 0.01214 0.01523 0.01610 0.01680 0.01842 Eigenvalues --- 0.01878 0.01923 0.02079 0.02116 0.02121 Eigenvalues --- 0.02125 0.02128 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02359 0.02405 0.02427 0.02513 0.02543 Eigenvalues --- 0.02662 0.03173 0.03683 0.04407 0.05511 Eigenvalues --- 0.05610 0.06295 0.06355 0.07043 0.07704 Eigenvalues --- 0.08078 0.08299 0.09246 0.12793 0.13322 Eigenvalues --- 0.15305 0.15750 0.15865 0.15960 0.15977 Eigenvalues --- 0.16000 0.16005 0.16012 0.16029 0.16127 Eigenvalues --- 0.16272 0.16783 0.20712 0.21710 0.22055 Eigenvalues --- 0.22755 0.22973 0.23383 0.23620 0.23878 Eigenvalues --- 0.24018 0.24438 0.24813 0.24921 0.25014 Eigenvalues --- 0.25242 0.25445 0.25861 0.26295 0.26909 Eigenvalues --- 0.27777 0.30514 0.32910 0.34184 0.34716 Eigenvalues --- 0.34941 0.35496 0.35497 0.35798 0.35873 Eigenvalues --- 0.35928 0.35936 0.35981 0.36093 0.36309 Eigenvalues --- 0.36340 0.36478 0.36971 0.38408 0.40266 Eigenvalues --- 0.40969 0.41477 0.42022 0.42609 0.43006 Eigenvalues --- 0.43872 0.44823 0.45461 0.46169 0.46362 Eigenvalues --- 0.47236 0.47293 0.47441 0.48526 0.49336 Eigenvalues --- 0.50527 0.51800 0.52308 0.52686 0.53546 Eigenvalues --- 0.53777 0.54587 0.55515 0.56834 0.60468 Eigenvalues --- 0.62508 0.68185 1.28983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.30735592D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.43740827D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12667 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 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3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D10 -0.01344 -0.00000 0.00000 -0.00000 -0.00000 -0.01344 D11 3.12943 -0.00000 0.00000 -0.00000 -0.00000 3.12943 D12 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D13 -3.02474 -0.00000 0.00000 -0.00000 -0.00000 -3.02474 D14 0.00647 0.00000 0.00000 0.00000 0.00000 0.00647 D15 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D16 0.01861 0.00000 0.00000 0.00000 0.00000 0.01861 D17 -3.12419 0.00000 0.00000 0.00000 0.00000 -3.12419 D18 3.01355 0.00000 0.00000 0.00000 0.00000 3.01355 D19 -0.12926 -0.00000 0.00000 0.00000 0.00000 -0.12926 D20 1.73793 -0.00000 0.00000 -0.00000 -0.00000 1.73793 D21 -0.36814 -0.00000 0.00000 -0.00000 -0.00000 -0.36814 D22 -2.46107 -0.00000 0.00000 -0.00000 -0.00000 -2.46107 D23 -1.24345 0.00000 0.00000 -0.00000 -0.00000 -1.24345 D24 2.93367 0.00000 0.00000 -0.00000 -0.00000 2.93367 D25 0.84073 0.00000 0.00000 -0.00000 -0.00000 0.84073 D26 0.00832 -0.00000 0.00000 -0.00000 -0.00000 0.00831 D27 -3.08395 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-3.10333 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12254 0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05520 -0.00000 0.00000 -0.00003 -0.00003 -3.05522 D80 0.08596 -0.00000 0.00000 -0.00002 -0.00002 0.08594 D81 0.09919 -0.00000 0.00000 -0.00003 -0.00003 0.09916 D82 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0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.372445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229538 5.328495 7.763833 2 9 0 -0.197829 7.355223 1.466906 3 9 0 3.059948 10.104032 4.835242 4 8 0 2.796907 5.893055 5.092816 5 1 0 1.849062 5.717084 5.063911 6 7 0 4.816674 6.251643 1.482631 7 7 0 4.790272 8.247136 2.541869 8 7 0 4.713040 7.232807 3.431500 9 7 0 1.925696 7.700852 8.772245 10 7 0 -0.170290 9.202916 15.904719 11 6 0 4.854871 7.605718 1.393745 12 6 0 4.716549 6.055251 2.779318 13 6 0 4.480674 7.502132 4.824284 14 6 0 2.996156 7.285831 5.186105 15 6 0 2.089118 8.057256 4.171785 16 6 0 1.295019 7.348522 3.271154 17 6 0 0.562163 8.047800 2.329092 18 6 0 0.533551 9.442836 2.311034 19 6 0 1.361788 10.105877 3.179707 20 6 0 2.146557 9.442785 4.069955 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631287 23 6 0 1.761916 5.489021 9.381826 24 6 0 1.654000 6.826239 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073358 6.442486 12.155686 27 6 0 0.703886 6.924035 13.397254 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714243 9.178111 12.514755 30 6 0 1.083346 8.686676 11.277191 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938610 8.132770 0.458304 33 1 0 4.646411 5.110380 3.289490 34 1 0 1.287033 6.270071 3.235120 35 1 0 -0.182626 9.943200 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578550 4.616984 9.986528 38 1 0 1.218460 5.378684 12.031834 39 1 0 0.557690 6.246520 14.225631 40 1 0 0.572896 10.238834 12.662280 41 1 0 1.235107 9.356944 10.444274 42 1 0 4.766970 8.530574 5.010631 43 1 0 5.078322 6.830251 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046349 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400648 4.152286 4.681670 7 N 6.507283 5.179981 3.420767 4.002815 4.627372 8 N 5.344464 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615562 4.749925 4.191102 4.206299 10 N 9.329756 14.555589 11.566321 11.690026 11.565117 11 C 7.256456 5.059435 4.615976 4.566350 5.106070 12 C 5.617721 5.250092 4.833610 3.010582 3.681874 13 C 4.293397 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038267 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844318 4.800954 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641836 4.185422 2.858797 2.942181 23 C 1.691845 8.364764 6.607166 4.430582 4.324812 24 C 2.555267 8.506506 6.074565 4.887740 4.821972 25 C 3.985263 9.725373 7.072180 6.342841 6.253404 26 C 4.676120 10.802732 8.422729 7.290859 7.170857 27 C 6.050520 11.972144 9.432469 8.625970 8.497810 28 C 6.751804 12.173412 9.285628 9.112162 8.999175 29 C 6.299755 11.234312 8.082981 8.379395 8.293467 30 C 4.993478 9.982779 6.885823 6.999079 6.928900 31 C 8.174453 13.479079 10.526878 10.534771 10.414493 32 H 8.280929 5.291963 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423405 1.991519 35 H 8.016485 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123456 7.670593 5.202036 5.051293 38 H 4.386415 10.841139 8.804030 7.134848 7.004579 39 H 6.737409 12.829073 10.455674 9.409960 9.267419 40 H 7.130965 11.586441 8.213776 9.007153 8.933646 41 H 4.939844 9.308777 5.945538 6.563220 6.524863 42 H 4.926662 6.211977 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042508 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160524 2.848281 4.617138 12.003300 16 C 4.099269 3.681868 3.423736 5.548323 12.852738 17 C 4.695055 4.238150 4.371419 6.594984 13.644355 18 C 5.405100 4.427489 4.858786 6.835190 13.614009 19 C 5.447148 3.951741 4.421404 6.113804 12.848678 20 C 4.899710 3.279306 3.446514 5.019426 12.061798 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312071 10.464115 9.485953 3.709130 4.818909 27 C 12.622416 11.674268 10.746390 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128558 10.813842 10.113362 4.201939 3.503552 30 C 10.761066 9.499492 8.766030 2.820667 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081919 3.564120 5.754544 13.086028 35 H 6.217333 5.326225 5.866945 7.741623 14.255205 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180112 10.537804 9.466552 4.064182 5.617171 39 H 13.435886 12.586800 11.608314 5.807405 3.477006 40 H 12.605233 11.143421 10.553875 4.837746 3.484087 41 H 10.138125 8.736068 8.110917 2.452598 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670601 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415615 4.629458 4.677442 3.829810 2.393157 18 C 4.784374 5.403008 5.065821 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255589 5.675865 4.728207 5.817854 24 C 8.984567 7.655018 5.721408 4.781719 5.731443 25 C 10.335470 9.078753 7.037486 6.144286 6.998135 26 C 11.466139 10.066730 8.153656 7.278972 8.208650 27 C 12.719262 11.384060 9.385847 8.532782 9.397465 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970551 10.979501 8.725723 7.905501 8.529463 30 C 10.633691 9.609287 7.388165 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466335 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775500 38 H 11.460895 9.914808 8.191450 7.325395 8.349442 39 H 13.600386 12.179933 10.264097 9.420154 10.329756 40 H 12.338902 11.504136 9.175752 8.395570 8.896444 41 H 9.903614 9.042852 6.749690 5.919387 6.462402 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404377 7.597882 8.193756 7.742204 6.632961 24 C 6.512286 7.602088 7.967299 7.351422 6.275395 25 C 7.810475 8.811144 9.054545 8.380769 7.380128 26 C 8.933361 9.969970 10.305856 9.699062 8.690949 27 C 10.152219 11.125968 11.370034 10.721717 9.768517 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440808 10.249315 10.208754 9.403359 8.569494 30 C 8.119858 8.986004 9.014768 8.225625 7.324369 31 C 11.740386 12.564733 12.575972 11.820885 10.998217 32 H 4.669360 4.760290 4.955141 4.908446 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866459 4.855438 3.892402 2.678683 37 H 7.255201 8.452211 9.126560 8.746870 7.656163 38 H 8.979735 10.084548 10.558428 10.036286 8.987203 39 H 11.034430 12.032135 12.335909 11.728326 10.764682 40 H 9.852340 10.562931 10.381881 9.516260 8.771440 41 H 7.449228 8.247599 8.163894 7.304168 6.439725 42 H 4.059244 5.010401 5.103124 4.174819 2.929772 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530397 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270057 33 H 4.655812 5.336203 6.751314 7.325952 8.775358 34 H 3.866891 4.577496 6.214302 6.551383 7.915666 35 H 6.000128 7.045744 9.116602 8.856414 9.879496 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198258 4.836666 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454833 3.753313 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922917 7.113002 43 H 2.834316 3.580119 5.324623 5.508321 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848537 12.817801 11.498617 33 H 9.651459 10.999989 11.537588 10.821917 9.449270 34 H 8.924790 10.199839 10.571802 9.741479 8.399785 35 H 11.126915 12.143269 12.047507 10.909879 9.772594 36 H 6.239839 7.305653 7.291439 6.199177 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309915 9.456483 9.568445 8.553115 7.270711 43 H 7.830587 9.082677 9.447208 8.639375 7.314567 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951199 3.554330 0.000000 35 H 13.249053 5.565061 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824226 37 H 6.583626 10.697561 7.382787 6.956953 10.032731 38 H 4.569308 12.464795 9.394223 8.842028 11.410139 39 H 2.663251 14.570165 11.730628 11.014710 13.110632 40 H 2.666899 13.131336 11.434323 10.253410 11.023421 41 H 4.587896 10.720734 8.992288 7.842410 8.908614 42 H 10.889337 4.572897 3.830742 4.513565 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592995 2.212042 0.000000 39 H 8.304562 4.654840 2.450000 0.000000 40 H 6.519818 6.306836 4.943204 4.287525 0.000000 41 H 4.093584 4.774380 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474883 10.385142 8.891352 43 H 3.388165 6.151141 7.777204 9.899505 9.171055 41 42 43 41 H 0.000000 42 H 6.533102 0.000000 43 H 6.798365 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145109672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792521756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3178 1047. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2460 1714. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000590 -0.000000065 -0.000000129 2 9 -0.000000687 0.000000972 0.000000250 3 9 0.000000554 -0.000000180 0.000000024 4 8 -0.000000771 -0.000000119 -0.000000133 5 1 -0.000000735 0.000000185 -0.000000046 6 7 -0.000001058 -0.000000571 -0.000000345 7 7 -0.000000253 -0.000000596 -0.000000258 8 7 -0.000000526 -0.000000608 -0.000000283 9 7 0.000000236 0.000000004 0.000000083 10 7 0.000001498 0.000000313 0.000000350 11 6 -0.000000612 -0.000000590 -0.000000303 12 6 -0.000000882 -0.000000613 -0.000000376 13 6 -0.000000274 -0.000000612 -0.000000279 14 6 -0.000000324 -0.000000198 -0.000000106 15 6 -0.000000154 0.000000222 0.000000005 16 6 -0.000000469 0.000000420 0.000000115 17 6 -0.000000393 0.000000706 0.000000190 18 6 0.000000038 0.000000720 0.000000256 19 6 0.000000388 0.000000375 0.000000232 20 6 0.000000228 0.000000101 0.000000073 21 6 0.000000039 -0.000000140 -0.000000001 22 6 -0.000000062 -0.000000073 -0.000000097 23 6 -0.000000382 0.000000015 -0.000000023 24 6 0.000000086 0.000000036 -0.000000014 25 6 0.000000388 0.000000077 0.000000100 26 6 0.000000237 0.000000109 0.000000060 27 6 0.000000530 0.000000152 0.000000137 28 6 0.000000958 0.000000215 0.000000234 29 6 0.000001106 0.000000184 0.000000234 30 6 0.000000825 0.000000121 0.000000170 31 6 0.000001274 0.000000250 0.000000251 32 1 -0.000000557 -0.000000553 -0.000000283 33 1 -0.000001161 -0.000000597 -0.000000392 34 1 -0.000000811 0.000000444 0.000000028 35 1 0.000000140 0.000000953 0.000000359 36 1 0.000000369 -0.000000141 -0.000000002 37 1 -0.000000570 0.000000042 -0.000000067 38 1 -0.000000094 0.000000058 0.000000004 39 1 0.000000412 0.000000168 0.000000120 40 1 0.000001453 0.000000222 0.000000300 41 1 0.000000933 0.000000123 0.000000178 42 1 0.000000076 -0.000000708 -0.000000251 43 1 -0.000000402 -0.000000824 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001498 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000013 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 94 DE= 1.82D-12 DEPred=-1.37D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00095 0.00386 0.00592 0.00725 0.01179 Eigenvalues --- 0.01213 0.01523 0.01609 0.01679 0.01842 Eigenvalues --- 0.01878 0.01924 0.02079 0.02115 0.02121 Eigenvalues --- 0.02125 0.02127 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02358 0.02401 0.02427 0.02513 0.02543 Eigenvalues --- 0.02661 0.03173 0.03682 0.04403 0.05510 Eigenvalues --- 0.05606 0.06283 0.06340 0.07034 0.07701 Eigenvalues --- 0.08077 0.08299 0.09245 0.12793 0.13322 Eigenvalues --- 0.15299 0.15749 0.15859 0.15957 0.15977 Eigenvalues --- 0.15999 0.16005 0.16012 0.16028 0.16127 Eigenvalues --- 0.16265 0.16784 0.20705 0.21680 0.22052 Eigenvalues --- 0.22758 0.22973 0.23381 0.23621 0.23876 Eigenvalues --- 0.24004 0.24435 0.24812 0.24921 0.25015 Eigenvalues --- 0.25240 0.25441 0.25860 0.26292 0.26892 Eigenvalues --- 0.27777 0.30478 0.32916 0.34181 0.34706 Eigenvalues --- 0.34941 0.35497 0.35499 0.35798 0.35873 Eigenvalues --- 0.35928 0.35935 0.35981 0.36092 0.36308 Eigenvalues --- 0.36338 0.36475 0.36956 0.38402 0.40246 Eigenvalues --- 0.40964 0.41465 0.42013 0.42597 0.43002 Eigenvalues --- 0.43866 0.44823 0.45452 0.46169 0.46375 Eigenvalues --- 0.47236 0.47287 0.47427 0.48480 0.49335 Eigenvalues --- 0.50534 0.51804 0.52312 0.52691 0.53543 Eigenvalues --- 0.53765 0.54589 0.55513 0.56837 0.60471 Eigenvalues --- 0.62545 0.68158 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.98148588D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.45047516D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 -0.00000 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0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 0.00000 0.00000 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-3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05522 0.00000 0.00000 0.00004 0.00004 -3.05518 D80 0.08594 0.00000 0.00000 0.00004 0.00004 0.08598 D81 0.09916 0.00000 0.00000 0.00004 0.00004 0.09920 D82 -3.04286 0.00000 0.00000 0.00004 0.00004 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.144014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229524 5.328495 7.763831 2 9 0 -0.197824 7.355241 1.466897 3 9 0 3.059958 10.104031 4.835245 4 8 0 2.796895 5.893055 5.092814 5 1 0 1.849050 5.717088 5.063908 6 7 0 4.816670 6.251634 1.482633 7 7 0 4.790277 8.247127 2.541872 8 7 0 4.713039 7.232798 3.431503 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202912 15.904723 11 6 0 4.854874 7.605709 1.393748 12 6 0 4.716543 6.055242 2.779321 13 6 0 4.480670 7.502123 4.824287 14 6 0 2.996151 7.285830 5.186105 15 6 0 2.089119 8.057261 4.171783 16 6 0 1.295020 7.348531 3.271149 17 6 0 0.562169 8.047814 2.329086 18 6 0 0.533566 9.442850 2.311028 19 6 0 1.361804 10.105885 3.179704 20 6 0 2.146566 9.442789 4.069954 21 6 0 2.645192 7.810112 6.511781 22 6 0 2.261034 7.093777 7.631286 23 6 0 1.761906 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073399 6.442489 12.155696 27 6 0 0.703929 6.924037 13.397266 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714204 9.178107 12.514747 30 6 0 1.083306 8.686672 11.277183 31 6 0 0.139714 8.798049 14.864292 32 1 0 4.938618 8.132762 0.458308 33 1 0 4.646400 5.110372 3.289491 34 1 0 1.287028 6.270080 3.235115 35 1 0 -0.182605 9.943218 1.668745 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578533 4.616985 9.986526 38 1 0 1.218535 5.378691 12.031852 39 1 0 0.557765 6.246524 14.225651 40 1 0 0.572827 10.238826 12.662265 41 1 0 1.235036 9.356938 10.444258 42 1 0 4.766971 8.530564 5.010634 43 1 0 5.078314 6.830240 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134524 5.400648 4.152286 4.681670 7 N 6.507282 5.179979 3.420768 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615568 4.749925 4.191102 4.206300 10 N 9.329755 14.555599 11.566323 11.690025 11.565118 11 C 7.256454 5.059431 4.615977 4.566350 5.106070 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185422 2.858797 2.942182 23 C 1.691845 8.364770 6.607166 4.430582 4.324813 24 C 2.555267 8.506514 6.074564 4.887739 4.821973 25 C 3.985263 9.725382 7.072181 6.342840 6.253405 26 C 4.676120 10.802757 8.422726 7.290859 7.170865 27 C 6.050520 11.972167 9.432467 8.625969 8.497816 28 C 6.751803 12.173421 9.285629 9.112162 8.999176 29 C 6.299755 11.234305 8.082985 8.379394 8.293462 30 C 4.993477 9.982770 6.885828 6.999078 6.928894 31 C 8.174452 13.479088 10.526880 10.534770 10.414493 32 H 8.280928 5.291958 5.154885 5.575115 6.049170 33 H 5.090047 5.641612 5.462855 2.699117 3.367763 34 H 4.720609 2.551265 4.516955 2.423405 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212755 3.368135 3.628400 37 H 2.422893 9.123462 7.670593 5.202036 5.051294 38 H 4.386414 10.841176 8.804024 7.134847 7.004592 39 H 6.737408 12.829106 10.455671 9.409960 9.267429 40 H 7.130964 11.586424 8.213783 9.007152 8.933638 41 H 4.939843 9.308753 5.945546 6.563219 6.524851 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972474 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099267 3.681867 3.423735 5.548327 12.852744 17 C 4.695052 4.238148 4.371417 6.594989 13.644364 18 C 5.405097 4.427486 4.858785 6.835196 13.614020 19 C 5.447146 3.951739 4.421403 6.113809 12.848687 20 C 4.899709 3.279306 3.446514 5.019429 12.061803 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865165 1.335208 8.877473 23 C 8.503551 7.972649 6.867042 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312064 10.464106 9.485943 3.709128 4.818909 27 C 12.622410 11.674262 10.746382 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128561 10.813849 10.113368 4.201941 3.503552 30 C 10.761069 9.499499 8.766036 2.820669 4.822046 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081918 3.564119 5.754548 13.086033 35 H 6.217329 5.326221 5.866943 7.741630 14.255219 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688573 38 H 11.180099 10.537788 9.466534 4.064179 5.617172 39 H 13.435877 12.586789 11.608301 5.807403 3.477006 40 H 12.605240 11.143433 10.553886 4.837749 3.484087 41 H 10.138133 8.736082 8.110931 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979554 43 H 4.005970 3.236946 2.078778 4.670598 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690706 3.547421 2.562193 1.394286 17 C 4.415612 4.629457 4.677441 3.829810 2.393157 18 C 4.784370 5.403007 5.065820 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255587 5.675862 4.728207 5.817856 24 C 8.984566 7.655016 5.721405 4.781718 5.731446 25 C 10.335469 9.078751 7.037483 6.144286 6.998139 26 C 11.466132 10.066722 8.153643 7.278970 8.208657 27 C 12.719256 11.384052 9.385837 8.532780 9.397472 28 C 12.954594 11.803930 9.644328 8.811686 9.543392 29 C 11.970556 10.979505 8.725730 7.905503 8.529463 30 C 10.633696 9.609292 7.388173 6.536250 7.203786 31 C 14.321661 13.210484 11.014764 10.203594 10.893975 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785536 2.171339 35 H 5.560195 6.352274 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460883 9.914793 8.191428 7.325391 8.349452 39 H 13.600377 12.179922 10.264081 9.420152 10.329766 40 H 12.338911 11.504145 9.175766 8.395573 8.896441 41 H 9.903624 9.042862 6.749708 5.919390 6.462396 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066913 5.449586 4.267791 23 C 6.404382 7.597888 8.193763 7.742209 6.632964 24 C 6.512291 7.602094 7.967306 7.351427 6.275398 25 C 7.810480 8.811152 9.054553 8.380775 7.380132 26 C 8.933376 9.969990 10.305877 9.699076 8.690956 27 C 10.152232 11.125987 11.370054 10.721731 9.768524 28 C 10.383732 11.256239 11.329550 10.592245 9.718112 29 C 9.440804 10.249311 10.208752 9.403360 8.569495 30 C 8.119853 8.985998 9.014763 8.225624 7.324369 31 C 11.740392 12.564741 12.575983 11.820894 10.998222 32 H 4.669358 4.760286 4.955137 4.908443 4.749285 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855440 3.892404 2.678684 37 H 7.255206 8.452217 9.126566 8.746875 7.656166 38 H 8.979757 10.084578 10.558457 10.036305 8.987211 39 H 11.034449 12.032162 12.335936 11.728345 10.764691 40 H 9.852331 10.562918 10.381871 9.516255 8.771439 41 H 7.449214 8.247580 8.163877 7.304159 6.439722 42 H 4.059243 5.010400 5.103123 4.174818 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414447 30 C 5.090864 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336202 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214306 6.551387 7.915671 35 H 6.000131 7.045749 9.116610 8.856423 9.879506 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929776 6.168640 5.893712 4.613159 3.395267 41 H 4.454838 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900243 6.114631 5.922914 7.112999 43 H 2.834315 3.580116 5.324618 5.508315 6.828127 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434864 13.667854 13.848537 12.817805 11.498622 33 H 9.651449 10.999980 11.537585 10.821921 9.449274 34 H 8.924805 10.199852 10.571807 9.741474 8.399779 35 H 11.126940 12.143294 12.047520 10.909877 9.772590 36 H 6.239836 7.305651 7.291440 6.199181 4.905415 37 H 2.879744 4.209580 5.252776 5.286094 4.298069 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309901 9.456471 9.568443 8.553125 7.270721 43 H 7.830567 9.082660 9.447203 8.639384 7.314577 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957052 4.151606 0.000000 34 H 11.955950 4.951196 3.554329 0.000000 35 H 13.249066 5.565055 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697561 7.382785 6.956957 10.032739 38 H 4.569308 12.464784 9.394207 8.842051 11.410175 39 H 2.663251 14.570157 11.730616 11.014729 13.110666 40 H 2.666898 13.131344 11.434331 10.253399 11.023409 41 H 4.587896 10.720743 8.992297 7.842394 8.908595 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592989 2.212047 0.000000 39 H 8.304559 4.654841 2.450001 0.000000 40 H 6.519825 6.306831 4.943204 4.287525 0.000000 41 H 4.093593 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474857 10.385123 8.891370 43 H 3.388164 6.151137 7.777172 9.899481 9.171072 41 42 43 41 H 0.000000 42 H 6.533125 0.000000 43 H 6.798388 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144538591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791950654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000034 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3305 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3073 504. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000605 -0.000000048 -0.000000080 2 9 -0.000000687 0.000000958 0.000000245 3 9 0.000000547 -0.000000170 0.000000024 4 8 -0.000000681 -0.000000089 -0.000000158 5 1 -0.000000824 0.000000173 -0.000000057 6 7 -0.000000978 -0.000000557 -0.000000366 7 7 -0.000000319 -0.000000614 -0.000000273 8 7 -0.000000474 -0.000000634 -0.000000323 9 7 0.000000241 -0.000000015 0.000000001 10 7 0.000001507 0.000000305 0.000000322 11 6 -0.000000617 -0.000000574 -0.000000295 12 6 -0.000000982 -0.000000587 -0.000000343 13 6 -0.000000262 -0.000000616 -0.000000241 14 6 -0.000000239 -0.000000168 -0.000000135 15 6 -0.000000168 0.000000073 0.000000066 16 6 -0.000000482 0.000000431 0.000000077 17 6 -0.000000347 0.000000695 0.000000213 18 6 0.000000073 0.000000731 0.000000277 19 6 0.000000327 0.000000435 0.000000182 20 6 0.000000240 0.000000155 0.000000071 21 6 0.000000011 -0.000000111 -0.000000092 22 6 -0.000000086 -0.000000072 0.000000021 23 6 -0.000000354 0.000000015 -0.000000072 24 6 0.000000089 -0.000000003 0.000000054 25 6 0.000000376 0.000000092 0.000000085 26 6 0.000000238 0.000000090 0.000000061 27 6 0.000000518 0.000000131 0.000000122 28 6 0.000000972 0.000000185 0.000000194 29 6 0.000001131 0.000000212 0.000000220 30 6 0.000000833 0.000000131 0.000000166 31 6 0.000001247 0.000000277 0.000000330 32 1 -0.000000555 -0.000000564 -0.000000287 33 1 -0.000001170 -0.000000597 -0.000000388 34 1 -0.000000823 0.000000429 0.000000047 35 1 0.000000125 0.000000958 0.000000379 36 1 0.000000366 -0.000000139 0.000000008 37 1 -0.000000561 0.000000051 -0.000000083 38 1 -0.000000118 0.000000066 0.000000011 39 1 0.000000402 0.000000155 0.000000123 40 1 0.000001460 0.000000237 0.000000301 41 1 0.000000942 0.000000128 0.000000193 42 1 0.000000077 -0.000000723 -0.000000248 43 1 -0.000000391 -0.000000832 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000475 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 0.000000014 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 95 DE= 1.59D-11 DEPred=-3.14D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00082 0.00400 0.00592 0.00728 0.01181 Eigenvalues --- 0.01214 0.01525 0.01610 0.01680 0.01842 Eigenvalues --- 0.01878 0.01929 0.02079 0.02117 0.02121 Eigenvalues --- 0.02127 0.02129 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02360 0.02408 0.02427 0.02513 0.02543 Eigenvalues --- 0.02665 0.03175 0.03684 0.04414 0.05511 Eigenvalues --- 0.05608 0.06297 0.06359 0.07048 0.07707 Eigenvalues --- 0.08079 0.08302 0.09244 0.12794 0.13323 Eigenvalues --- 0.15322 0.15751 0.15860 0.15961 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16030 0.16127 Eigenvalues --- 0.16281 0.16796 0.20729 0.21709 0.22054 Eigenvalues --- 0.22758 0.22974 0.23386 0.23621 0.23878 Eigenvalues --- 0.24010 0.24439 0.24812 0.24920 0.25014 Eigenvalues --- 0.25243 0.25447 0.25860 0.26299 0.26900 Eigenvalues --- 0.27779 0.30504 0.32915 0.34183 0.34713 Eigenvalues --- 0.34941 0.35496 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35937 0.35981 0.36092 0.36307 Eigenvalues --- 0.36342 0.36474 0.36963 0.38404 0.40259 Eigenvalues --- 0.40981 0.41460 0.42022 0.42597 0.43004 Eigenvalues --- 0.43874 0.44815 0.45449 0.46168 0.46382 Eigenvalues --- 0.47237 0.47292 0.47425 0.48479 0.49330 Eigenvalues --- 0.50540 0.51813 0.52313 0.52699 0.53575 Eigenvalues --- 0.53778 0.54590 0.55513 0.56837 0.60482 Eigenvalues --- 0.62553 0.68178 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.70051885D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.17309639D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 -0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 -0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 0.00000 0.00000 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D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 0.00000 0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 0.00000 0.00000 1.03779 D45 0.08902 -0.00000 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0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D79 -3.05518 -0.00000 0.00000 -0.00005 -0.00005 -3.05523 D80 0.08598 -0.00000 0.00000 -0.00005 -0.00005 0.08593 D81 0.09920 -0.00000 0.00000 -0.00005 -0.00005 0.09915 D82 -3.04282 -0.00000 0.00000 -0.00005 -0.00005 -3.04288 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00001 -0.00001 0.01110 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13253 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00633 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.864517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229543 5.328495 7.763834 2 9 0 -0.197830 7.355217 1.466908 3 9 0 3.059944 10.104033 4.835241 4 8 0 2.796910 5.893055 5.092816 5 1 0 1.849066 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482630 7 7 0 4.790270 8.247139 2.541868 8 7 0 4.713040 7.232810 3.431500 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170291 9.202917 15.904718 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055253 2.779318 13 6 0 4.480674 7.502135 4.824284 14 6 0 2.996157 7.285832 5.186105 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348519 3.271155 17 6 0 0.562161 8.047796 2.329093 18 6 0 0.533547 9.442832 2.311035 19 6 0 1.361783 10.105874 3.179708 20 6 0 2.146554 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761920 5.489021 9.381826 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073344 6.442485 12.155682 27 6 0 0.703872 6.924034 13.397251 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714257 9.178113 12.514757 30 6 0 1.083360 8.686677 11.277194 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938609 8.132773 0.458303 33 1 0 4.646415 5.110383 3.289490 34 1 0 1.287035 6.270068 3.235121 35 1 0 -0.182632 9.943194 1.668756 36 1 0 2.664568 8.883028 6.637770 37 1 0 1.578557 4.616983 9.986529 38 1 0 1.218434 5.378682 12.031828 39 1 0 0.557665 6.246518 14.225625 40 1 0 0.572920 10.238836 12.662285 41 1 0 1.235131 9.356946 10.444280 42 1 0 4.766968 8.530578 5.010630 43 1 0 5.078324 6.830256 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134529 5.400648 4.152286 4.681671 7 N 6.507283 5.179982 3.420767 4.002815 4.627372 8 N 5.344464 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615561 4.749925 4.191102 4.206298 10 N 9.329756 14.555588 11.566320 11.690026 11.565117 11 C 7.256456 5.059436 4.615976 4.566351 5.106070 12 C 5.617721 5.250092 4.833610 3.010582 3.681874 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816750 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844318 4.800954 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364762 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887740 4.821972 25 C 3.985263 9.725372 7.072180 6.342841 6.253404 26 C 4.676120 10.802725 8.422730 7.290859 7.170855 27 C 6.050520 11.972137 9.432469 8.625970 8.497808 28 C 6.751804 12.173411 9.285627 9.112162 8.999175 29 C 6.299756 11.234315 8.082979 8.379395 8.293469 30 C 4.993478 9.982783 6.885822 6.999079 6.928902 31 C 8.174453 13.479077 10.526877 10.534771 10.414493 32 H 8.280929 5.291964 5.154885 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699116 3.367761 34 H 4.720606 2.551265 4.516955 2.423405 1.991519 35 H 8.016484 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123455 7.670593 5.202036 5.051293 38 H 4.386415 10.841128 8.804031 7.134848 7.004575 39 H 6.737409 12.829063 10.455674 9.409960 9.267416 40 H 7.130966 11.586449 8.213773 9.007153 8.933649 41 H 4.939844 9.308787 5.945536 6.563220 6.524867 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548322 12.852738 17 C 4.695056 4.238150 4.371419 6.594983 13.644354 18 C 5.405101 4.427490 4.858787 6.835189 13.614007 19 C 5.447149 3.951742 4.421405 6.113803 12.848676 20 C 4.899710 3.279307 3.446514 5.019426 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312073 10.464117 9.485956 3.709130 4.818909 27 C 12.622418 11.674271 10.746393 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128556 10.813840 10.113360 4.201939 3.503552 30 C 10.761064 9.499490 8.766027 2.820666 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940803 4.081920 3.564120 5.754543 13.086027 35 H 6.217335 5.326226 5.866946 7.741621 14.255202 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883474 7.722431 3.332453 7.688577 38 H 11.180115 10.537809 9.466558 4.064183 5.617171 39 H 13.435889 12.586803 11.608318 5.807405 3.477006 40 H 12.605230 11.143417 10.553870 4.837746 3.484088 41 H 10.138122 8.736063 8.110912 2.452596 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415616 4.629458 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652107 5.274685 4.383100 3.827459 2.389576 20 C 4.227515 4.443646 3.127819 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335471 9.078753 7.037486 6.144286 6.998135 26 C 11.466141 10.066733 8.153659 7.278973 8.208647 27 C 12.719263 11.384062 9.385851 8.532782 9.397463 28 C 12.954594 11.803932 9.644330 8.811686 9.543387 29 C 11.970549 10.979499 8.725720 7.905500 8.529464 30 C 10.633690 9.609286 7.388162 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324617 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991215 6.587500 5.672426 6.775499 38 H 11.460899 9.914813 8.191456 7.325397 8.349438 39 H 13.600389 12.179936 10.264102 9.420155 10.329753 40 H 12.338899 11.504133 9.175747 8.395568 8.896445 41 H 9.903611 9.042848 6.749684 5.919385 6.462405 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449582 4.267789 23 C 6.404377 7.597881 8.193755 7.742203 6.632961 24 C 6.512286 7.602087 7.967297 7.351421 6.275394 25 C 7.810474 8.811143 9.054543 8.380767 7.380128 26 C 8.933357 9.969964 10.305851 9.699058 8.690948 27 C 10.152215 11.125962 11.370028 10.721713 9.768515 28 C 10.383725 11.256230 11.329539 10.592236 9.718106 29 C 9.440810 10.249318 10.208756 9.403360 8.569494 30 C 8.119861 8.986008 9.014770 8.225626 7.324369 31 C 11.740385 12.564731 12.575971 11.820884 10.998216 32 H 4.669361 4.760291 4.955143 4.908447 4.749287 33 H 4.030067 5.121707 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836935 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255201 8.452211 9.126559 8.746870 7.656163 38 H 8.979729 10.084539 10.558419 10.036281 8.987200 39 H 11.034424 12.032127 12.335902 11.728321 10.764680 40 H 9.852344 10.562937 10.381886 9.516263 8.771441 41 H 7.449234 8.247607 8.163901 7.304173 6.439727 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090860 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943758 11.270057 33 H 4.655812 5.336203 6.751314 7.325952 8.775358 34 H 3.866890 4.577495 6.214301 6.551382 7.915666 35 H 6.000128 7.045743 9.116600 8.856412 9.879493 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198260 4.836667 2.707409 2.735022 2.157357 39 H 8.142850 6.863281 5.048407 4.641833 3.395250 40 H 6.929770 6.168637 5.893715 4.613159 3.395267 41 H 4.454831 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114633 5.922917 7.113003 43 H 2.834317 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434871 13.667860 13.848537 12.817799 11.498616 33 H 9.651461 10.999991 11.537588 10.821916 9.449268 34 H 8.924786 10.199835 10.571801 9.741481 8.399787 35 H 11.126907 12.143262 12.047505 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199175 4.905409 37 H 2.879743 4.209581 5.252780 5.286100 4.298074 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309920 9.456487 9.568445 8.553111 7.270706 43 H 7.830592 9.082682 9.447208 8.639371 7.314563 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955944 4.951200 3.554330 0.000000 35 H 13.249050 5.565063 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824225 37 H 6.583628 10.697561 7.382787 6.956953 10.032730 38 H 4.569308 12.464798 9.394228 8.842021 11.410129 39 H 2.663251 14.570167 11.730632 11.014704 13.110622 40 H 2.666899 13.131333 11.434320 10.253414 11.023427 41 H 4.587896 10.720731 8.992284 7.842416 8.908623 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822108 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592998 2.212040 0.000000 39 H 8.304564 4.654839 2.450000 0.000000 40 H 6.519815 6.306838 4.943204 4.287525 0.000000 41 H 4.093581 4.774382 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474891 10.385148 8.891345 43 H 3.388165 6.151140 7.777214 9.899513 9.171048 41 42 43 41 H 0.000000 42 H 6.533094 0.000000 43 H 6.798356 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145135548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792547641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000046 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3186 991. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000581 -0.000000066 -0.000000150 2 9 -0.000000675 0.000000989 0.000000268 3 9 0.000000531 -0.000000193 0.000000002 4 8 -0.000000790 -0.000000130 -0.000000132 5 1 -0.000000710 0.000000194 -0.000000042 6 7 -0.000001069 -0.000000582 -0.000000346 7 7 -0.000000238 -0.000000596 -0.000000243 8 7 -0.000000525 -0.000000599 -0.000000271 9 7 0.000000238 -0.000000003 0.000000106 10 7 0.000001496 0.000000312 0.000000348 11 6 -0.000000618 -0.000000589 -0.000000315 12 6 -0.000000872 -0.000000613 -0.000000372 13 6 -0.000000256 -0.000000612 -0.000000306 14 6 -0.000000357 -0.000000246 -0.000000065 15 6 -0.000000152 0.000000281 -0.000000021 16 6 -0.000000494 0.000000420 0.000000093 17 6 -0.000000408 0.000000707 0.000000183 18 6 0.000000017 0.000000670 0.000000243 19 6 0.000000402 0.000000389 0.000000245 20 6 0.000000266 0.000000106 0.000000104 21 6 0.000000043 -0.000000139 0.000000043 22 6 -0.000000054 -0.000000078 -0.000000131 23 6 -0.000000394 0.000000020 -0.000000012 24 6 0.000000083 0.000000067 -0.000000040 25 6 0.000000397 0.000000075 0.000000091 26 6 0.000000236 0.000000115 0.000000075 27 6 0.000000535 0.000000161 0.000000144 28 6 0.000000955 0.000000221 0.000000237 29 6 0.000001095 0.000000170 0.000000237 30 6 0.000000818 0.000000126 0.000000175 31 6 0.000001280 0.000000248 0.000000247 32 1 -0.000000557 -0.000000548 -0.000000287 33 1 -0.000001158 -0.000000599 -0.000000395 34 1 -0.000000805 0.000000444 0.000000021 35 1 0.000000148 0.000000956 0.000000353 36 1 0.000000371 -0.000000143 -0.000000008 37 1 -0.000000575 0.000000028 -0.000000053 38 1 -0.000000083 0.000000049 -0.000000000 39 1 0.000000415 0.000000173 0.000000118 40 1 0.000001451 0.000000216 0.000000300 41 1 0.000000931 0.000000120 0.000000173 42 1 0.000000077 -0.000000697 -0.000000250 43 1 -0.000000411 -0.000000823 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000475 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 0.000000021 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 96 DE= -1.55D-11 DEPred=-4.86D-12 R= 3.18D+00 Trust test= 3.18D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00100 0.00381 0.00591 0.00722 0.01178 Eigenvalues --- 0.01213 0.01523 0.01609 0.01679 0.01842 Eigenvalues --- 0.01878 0.01926 0.02079 0.02115 0.02121 Eigenvalues --- 0.02124 0.02127 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02305 Eigenvalues --- 0.02360 0.02403 0.02427 0.02513 0.02543 Eigenvalues --- 0.02663 0.03175 0.03682 0.04404 0.05510 Eigenvalues --- 0.05606 0.06276 0.06333 0.07034 0.07700 Eigenvalues --- 0.08076 0.08301 0.09244 0.12793 0.13322 Eigenvalues --- 0.15304 0.15748 0.15858 0.15955 0.15977 Eigenvalues --- 0.15999 0.16005 0.16013 0.16028 0.16127 Eigenvalues --- 0.16261 0.16785 0.20705 0.21665 0.22051 Eigenvalues --- 0.22757 0.22974 0.23379 0.23621 0.23877 Eigenvalues --- 0.24003 0.24433 0.24812 0.24921 0.25013 Eigenvalues --- 0.25237 0.25445 0.25859 0.26290 0.26901 Eigenvalues --- 0.27778 0.30490 0.32914 0.34174 0.34700 Eigenvalues --- 0.34940 0.35497 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35936 0.35980 0.36090 0.36306 Eigenvalues --- 0.36336 0.36472 0.36945 0.38399 0.40239 Eigenvalues --- 0.40968 0.41450 0.42003 0.42592 0.43000 Eigenvalues --- 0.43867 0.44808 0.45440 0.46168 0.46386 Eigenvalues --- 0.47236 0.47288 0.47422 0.48480 0.49319 Eigenvalues --- 0.50539 0.51811 0.52313 0.52697 0.53552 Eigenvalues --- 0.53760 0.54591 0.55505 0.56836 0.60490 Eigenvalues --- 0.62589 0.68147 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.09808938D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.97287111D-04 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 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89460 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 0.00000 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-3.13457 D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00685 0.00000 0.00000 0.00001 0.00001 0.00686 D79 -3.05523 0.00000 0.00000 0.00007 0.00007 -3.05517 D80 0.08593 0.00000 0.00000 0.00007 0.00007 0.08599 D81 0.09915 0.00000 0.00000 0.00007 0.00007 0.09922 D82 -3.04288 0.00000 0.00000 0.00007 0.00007 -3.04281 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.033578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328495 7.763830 2 9 0 -0.197821 7.355249 1.466893 3 9 0 3.059961 10.104031 4.835246 4 8 0 2.796890 5.893055 5.092814 5 1 0 1.849044 5.717091 5.063907 6 7 0 4.816668 6.251630 1.482635 7 7 0 4.790279 8.247123 2.541874 8 7 0 4.713038 7.232794 3.431505 9 7 0 1.925693 7.700853 8.772245 10 7 0 -0.170283 9.202911 15.904725 11 6 0 4.854876 7.605705 1.393750 12 6 0 4.716540 6.055238 2.779322 13 6 0 4.480669 7.502120 4.824288 14 6 0 2.996148 7.285830 5.186105 15 6 0 2.089120 8.057263 4.171782 16 6 0 1.295020 7.348535 3.271147 17 6 0 0.562173 8.047819 2.329082 18 6 0 0.533572 9.442856 2.311024 19 6 0 1.361810 10.105889 3.179703 20 6 0 2.146570 9.442791 4.069953 21 6 0 2.645190 7.810112 6.511781 22 6 0 2.261031 7.093778 7.631286 23 6 0 1.761901 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081501 26 6 0 1.073416 6.442490 12.155701 27 6 0 0.703947 6.924038 13.397271 28 6 0 0.521516 8.297121 13.582491 29 6 0 0.714188 9.178104 12.514744 30 6 0 1.083289 8.686670 11.277179 31 6 0 0.139716 8.798048 14.864294 32 1 0 4.938621 8.132758 0.458310 33 1 0 4.646394 5.110368 3.289492 34 1 0 1.287026 6.270084 3.235112 35 1 0 -0.182596 9.943226 1.668740 36 1 0 2.664570 8.883027 6.637771 37 1 0 1.578526 4.616986 9.986525 38 1 0 1.218568 5.378694 12.031860 39 1 0 0.557798 6.246526 14.225659 40 1 0 0.572797 10.238822 12.662259 41 1 0 1.235006 9.356935 10.444252 42 1 0 4.766971 8.530560 5.010636 43 1 0 5.078311 6.830236 5.437955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046356 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754152 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134523 5.400649 4.152285 4.681671 7 N 6.507281 5.179977 3.420769 4.002815 4.627373 8 N 5.344461 5.290674 3.598215 2.868183 3.628299 9 N 2.595630 7.615571 4.749925 4.191102 4.206300 10 N 9.329754 14.555604 11.566324 11.690025 11.565118 11 C 7.256453 5.059430 4.615978 4.566350 5.106070 12 C 5.617718 5.250089 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513169 3.611004 2.360504 2.456223 2.515935 16 C 5.013786 2.341784 3.626869 2.773536 2.486472 17 C 6.301686 1.341870 4.092409 4.156342 3.816753 18 C 7.038273 2.367615 3.632009 5.045992 4.815616 19 C 6.677622 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641842 4.185421 2.858797 2.942182 23 C 1.691845 8.364774 6.607166 4.430582 4.324814 24 C 2.555267 8.506518 6.074564 4.887739 4.821974 25 C 3.985263 9.725387 7.072181 6.342840 6.253406 26 C 4.676119 10.802768 8.422725 7.290859 7.170868 27 C 6.050519 11.972178 9.432467 8.625969 8.497819 28 C 6.751802 12.173426 9.285630 9.112162 8.999176 29 C 6.299754 11.234304 8.082987 8.379394 8.293460 30 C 4.993477 9.982768 6.885829 6.999078 6.928891 31 C 8.174452 13.479093 10.526881 10.534770 10.414494 32 H 8.280927 5.291956 5.154886 5.575115 6.049171 33 H 5.090045 5.641611 5.462856 2.699117 3.367763 34 H 4.720611 2.551265 4.516955 2.423405 1.991521 35 H 8.016493 2.595881 4.535063 6.083214 5.789209 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123466 7.670593 5.202036 5.051295 38 H 4.386413 10.841193 8.804021 7.134846 7.004597 39 H 6.737408 12.829121 10.455669 9.409960 9.267433 40 H 7.130964 11.586418 8.213786 9.007152 8.933634 41 H 4.939843 9.308744 5.945549 6.563218 6.524846 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972472 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439291 12 C 1.315292 2.205942 1.346103 6.812635 14.354967 13 C 3.583750 2.420806 1.437490 4.706778 12.136726 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234541 3.160523 2.848281 4.617142 12.003306 16 C 4.099266 3.681866 3.423734 5.548329 12.852747 17 C 4.695051 4.238147 4.371417 6.594992 13.644369 18 C 5.405096 4.427485 4.858784 6.835199 13.614025 19 C 5.447145 3.951738 4.421402 6.113811 12.848691 20 C 4.899709 3.279306 3.446514 5.019430 12.061806 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799087 4.865164 1.335208 8.877473 23 C 8.503550 7.972648 6.867041 2.300133 7.750777 24 C 8.872645 7.990541 7.034087 1.341539 6.842958 25 C 10.289835 9.285448 8.391414 2.432634 5.374862 26 C 11.312061 10.464103 9.485938 3.709128 4.818909 27 C 12.622407 11.674259 10.746378 4.846336 3.499266 28 C 13.001496 11.837233 11.033774 5.046357 2.586853 29 C 12.128563 10.813851 10.113370 4.201942 3.503552 30 C 10.761071 9.499502 8.766039 2.820669 4.822046 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110045 34 H 3.940798 4.081917 3.564118 5.754550 13.086035 35 H 6.217327 5.326219 5.866942 7.741634 14.255226 36 H 6.175047 4.658260 4.147244 2.549402 9.696141 37 H 9.245204 8.883473 7.722429 3.332453 7.688571 38 H 11.180094 10.537782 9.466526 4.064177 5.617172 39 H 13.435873 12.586784 11.608295 5.807403 3.477006 40 H 12.605243 11.143438 10.553891 4.837750 3.484087 41 H 10.138136 8.736087 8.110937 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670596 11.946991 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032782 3.690705 3.547421 2.562193 1.394286 17 C 4.415611 4.629456 4.677441 3.829810 2.393157 18 C 4.784369 5.403006 5.065819 4.356963 2.793209 19 C 4.652102 5.274683 4.383098 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601773 2.560506 3.595278 23 C 8.823615 7.255586 5.675861 4.728207 5.817858 24 C 8.984565 7.655014 5.721404 4.781718 5.731448 25 C 10.335469 9.078749 7.037481 6.144286 6.998140 26 C 11.466129 10.066718 8.153637 7.278969 8.208661 27 C 12.719253 11.384048 9.385832 8.532779 9.397476 28 C 12.954593 11.803929 9.644327 8.811686 9.543394 29 C 11.970558 10.979506 8.725733 7.905504 8.529463 30 C 10.633698 9.609294 7.388177 6.536250 7.203785 31 C 14.321661 13.210483 11.014764 10.203595 10.893978 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231318 3.466333 3.773956 2.785536 2.171339 35 H 5.560193 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775504 38 H 11.460877 9.914786 8.191418 7.325389 8.349456 39 H 13.600373 12.179916 10.264074 9.420151 10.329771 40 H 12.338915 11.504148 9.175772 8.395575 8.896440 41 H 9.903628 9.042866 6.749715 5.919392 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845799 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736219 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473130 5.648865 6.066916 5.449587 4.267792 23 C 6.404385 7.597892 8.193766 7.742212 6.632965 24 C 6.512294 7.602098 7.967309 7.351430 6.275399 25 C 7.810483 8.811156 9.054558 8.380779 7.380134 26 C 8.933383 9.969999 10.305886 9.699083 8.690960 27 C 10.152239 11.125996 11.370063 10.721738 9.768527 28 C 10.383735 11.256244 11.329555 10.592249 9.718114 29 C 9.440804 10.249310 10.208752 9.403361 8.569496 30 C 8.119852 8.985997 9.014763 8.225624 7.324370 31 C 11.740395 12.564746 12.575988 11.820898 10.998224 32 H 4.669356 4.760284 4.955135 4.908442 4.749285 33 H 4.030067 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866462 4.855440 3.892405 2.678684 37 H 7.255208 8.452220 9.126569 8.746877 7.656167 38 H 8.979767 10.084591 10.558469 10.036313 8.987215 39 H 11.034458 12.032174 12.335949 11.728353 10.764695 40 H 9.852327 10.562914 10.381867 9.516254 8.771439 41 H 7.449208 8.247573 8.163870 7.304155 6.439720 42 H 4.059243 5.010399 5.103122 4.174817 2.929770 43 H 4.390556 5.616324 6.103943 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722810 3.012890 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726613 9.834124 9.943756 11.270055 33 H 4.655812 5.336201 6.751310 7.325948 8.775354 34 H 3.866892 4.577500 6.214309 6.551389 7.915674 35 H 6.000132 7.045752 9.116614 8.856427 9.879512 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198251 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753317 4.045630 2.656775 2.139391 42 H 2.697117 3.900242 6.114629 5.922912 7.112998 43 H 2.834315 3.580115 5.324616 5.508313 6.828124 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667852 13.848537 12.817808 11.498624 33 H 9.651444 10.999976 11.537584 10.821922 9.449275 34 H 8.924812 10.199859 10.571809 9.741473 8.399777 35 H 11.126952 12.143306 12.047527 10.909877 9.772589 36 H 6.239835 7.305650 7.291441 6.199183 4.905417 37 H 2.879744 4.209580 5.252774 5.286093 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309894 9.456465 9.568443 8.553128 7.270726 43 H 7.830558 9.082652 9.447201 8.639387 7.314581 31 32 33 34 35 31 C 0.000000 32 H 15.198832 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955952 4.951195 3.554328 0.000000 35 H 13.249073 5.565052 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419553 4.505906 5.824229 37 H 6.583622 10.697560 7.382784 6.956960 10.032743 38 H 4.569308 12.464780 9.394200 8.842061 11.410191 39 H 2.663251 14.570154 11.730610 11.014738 13.110682 40 H 2.666898 13.131348 11.434334 10.253395 11.023405 41 H 4.587896 10.720747 8.992301 7.842388 8.908587 42 H 10.889335 4.572897 3.830743 4.513564 6.136946 43 H 10.822101 5.149072 2.785747 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592986 2.212050 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519828 6.306829 4.943204 4.287525 0.000000 41 H 4.093597 4.774373 4.283360 4.942904 2.477055 42 H 2.681770 7.088140 8.474846 10.385115 8.891378 43 H 3.388164 6.151135 7.777157 9.899470 9.171079 41 42 43 41 H 0.000000 42 H 6.533135 0.000000 43 H 6.798398 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144105729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791517784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000060 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2399 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000599 -0.000000036 -0.000000102 2 9 -0.000000685 0.000000959 0.000000244 3 9 0.000000508 -0.000000199 -0.000000008 4 8 -0.000000661 -0.000000078 -0.000000162 5 1 -0.000000843 0.000000173 -0.000000061 6 7 -0.000000970 -0.000000560 -0.000000367 7 7 -0.000000326 -0.000000612 -0.000000279 8 7 -0.000000473 -0.000000645 -0.000000350 9 7 0.000000249 -0.000000016 -0.000000051 10 7 0.000001504 0.000000308 0.000000327 11 6 -0.000000618 -0.000000560 -0.000000285 12 6 -0.000000991 -0.000000586 -0.000000327 13 6 -0.000000256 -0.000000612 -0.000000228 14 6 -0.000000211 -0.000000178 -0.000000125 15 6 -0.000000193 0.000000082 0.000000065 16 6 -0.000000484 0.000000436 0.000000074 17 6 -0.000000338 0.000000667 0.000000218 18 6 0.000000099 0.000000757 0.000000288 19 6 0.000000331 0.000000402 0.000000196 20 6 0.000000262 0.000000202 0.000000083 21 6 -0.000000002 -0.000000097 -0.000000121 22 6 -0.000000093 -0.000000056 0.000000038 23 6 -0.000000349 -0.000000001 -0.000000071 24 6 0.000000085 -0.000000001 0.000000098 25 6 0.000000371 0.000000108 0.000000077 26 6 0.000000232 0.000000082 0.000000096 27 6 0.000000507 0.000000194 0.000000136 28 6 0.000000970 0.000000192 0.000000195 29 6 0.000001124 0.000000177 0.000000266 30 6 0.000000824 0.000000158 0.000000190 31 6 0.000001273 0.000000242 0.000000250 32 1 -0.000000555 -0.000000569 -0.000000285 33 1 -0.000001172 -0.000000593 -0.000000391 34 1 -0.000000827 0.000000423 0.000000052 35 1 0.000000114 0.000000962 0.000000383 36 1 0.000000371 -0.000000148 0.000000010 37 1 -0.000000561 0.000000032 -0.000000074 38 1 -0.000000120 0.000000055 0.000000008 39 1 0.000000407 0.000000152 0.000000111 40 1 0.000001463 0.000000224 0.000000290 41 1 0.000000943 0.000000127 0.000000192 42 1 0.000000074 -0.000000734 -0.000000249 43 1 -0.000000389 -0.000000834 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001504 RMS 0.000000475 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 0.000000018 Search for a local minimum. Step number 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 97 DE= -7.28D-12 DEPred=-1.03D-11 R= 7.04D-01 Trust test= 7.04D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00085 0.00401 0.00591 0.00726 0.01181 Eigenvalues --- 0.01214 0.01525 0.01610 0.01680 0.01842 Eigenvalues --- 0.01878 0.01930 0.02079 0.02117 0.02121 Eigenvalues --- 0.02126 0.02129 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02360 0.02408 0.02427 0.02513 0.02543 Eigenvalues --- 0.02665 0.03178 0.03684 0.04414 0.05510 Eigenvalues --- 0.05608 0.06296 0.06353 0.07048 0.07703 Eigenvalues --- 0.08079 0.08302 0.09243 0.12793 0.13322 Eigenvalues --- 0.15324 0.15750 0.15859 0.15962 0.15978 Eigenvalues --- 0.16000 0.16005 0.16012 0.16030 0.16127 Eigenvalues --- 0.16282 0.16793 0.20729 0.21702 0.22053 Eigenvalues --- 0.22756 0.22974 0.23385 0.23620 0.23878 Eigenvalues --- 0.24013 0.24436 0.24811 0.24920 0.25012 Eigenvalues --- 0.25242 0.25451 0.25860 0.26293 0.26906 Eigenvalues --- 0.27780 0.30505 0.32912 0.34171 0.34710 Eigenvalues --- 0.34941 0.35494 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35937 0.35980 0.36089 0.36305 Eigenvalues --- 0.36340 0.36472 0.36956 0.38398 0.40255 Eigenvalues --- 0.40972 0.41453 0.42021 0.42591 0.43003 Eigenvalues --- 0.43876 0.44795 0.45444 0.46168 0.46391 Eigenvalues --- 0.47237 0.47293 0.47421 0.48482 0.49318 Eigenvalues --- 0.50538 0.51819 0.52311 0.52699 0.53577 Eigenvalues --- 0.53776 0.54589 0.55511 0.56835 0.60493 Eigenvalues --- 0.62578 0.68181 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.92383948D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.52317596D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 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-0.00006 -0.00006 0.09916 D82 -3.04281 -0.00000 0.00000 -0.00006 -0.00006 -3.04286 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00001 -0.00001 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00001 0.00001 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-5.736631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763833 2 9 0 -0.197828 7.355224 1.466905 3 9 0 3.059948 10.104032 4.835242 4 8 0 2.796906 5.893055 5.092816 5 1 0 1.849061 5.717084 5.063911 6 7 0 4.816674 6.251642 1.482631 7 7 0 4.790272 8.247135 2.541869 8 7 0 4.713040 7.232807 3.431501 9 7 0 1.925696 7.700852 8.772245 10 7 0 -0.170290 9.202916 15.904719 11 6 0 4.854872 7.605717 1.393745 12 6 0 4.716548 6.055250 2.779319 13 6 0 4.480673 7.502131 4.824285 14 6 0 2.996155 7.285832 5.186105 15 6 0 2.089118 8.057257 4.171784 16 6 0 1.295019 7.348523 3.271153 17 6 0 0.562163 8.047801 2.329091 18 6 0 0.533552 9.442837 2.311033 19 6 0 1.361789 10.105877 3.179707 20 6 0 2.146557 9.442785 4.069954 21 6 0 2.645194 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826239 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073359 6.442486 12.155686 27 6 0 0.703887 6.924035 13.397255 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714242 9.178111 12.514755 30 6 0 1.083345 8.686676 11.277191 31 6 0 0.139710 8.798051 14.864289 32 1 0 4.938611 8.132770 0.458305 33 1 0 4.646410 5.110380 3.289490 34 1 0 1.287033 6.270071 3.235119 35 1 0 -0.182624 9.943201 1.668753 36 1 0 2.664568 8.883028 6.637770 37 1 0 1.578552 4.616984 9.986529 38 1 0 1.218461 5.378684 12.031835 39 1 0 0.557691 6.246519 14.225632 40 1 0 0.572895 10.238833 12.662280 41 1 0 1.235106 9.356944 10.444274 42 1 0 4.766969 8.530574 5.010631 43 1 0 5.078321 6.830251 5.437950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046350 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754151 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134527 5.400648 4.152286 4.681671 7 N 6.507283 5.179981 3.420767 4.002815 4.627372 8 N 5.344463 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615563 4.749925 4.191102 4.206299 10 N 9.329756 14.555591 11.566321 11.690025 11.565117 11 C 7.256455 5.059435 4.615976 4.566350 5.106070 12 C 5.617720 5.250091 4.833610 3.010582 3.681874 13 C 4.293396 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486470 17 C 6.301681 1.341870 4.092409 4.156342 3.816751 18 C 7.038268 2.367615 3.632009 5.045992 4.815614 19 C 6.677618 3.596136 2.371612 4.844317 4.800954 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641836 4.185422 2.858797 2.942181 23 C 1.691845 8.364765 6.607166 4.430582 4.324812 24 C 2.555267 8.506508 6.074565 4.887739 4.821972 25 C 3.985263 9.725375 7.072181 6.342841 6.253404 26 C 4.676120 10.802734 8.422729 7.290859 7.170858 27 C 6.050520 11.972145 9.432469 8.625970 8.497810 28 C 6.751804 12.173413 9.285628 9.112162 8.999175 29 C 6.299755 11.234313 8.082981 8.379395 8.293467 30 C 4.993478 9.982780 6.885824 6.999079 6.928899 31 C 8.174453 13.479080 10.526878 10.534770 10.414493 32 H 8.280929 5.291963 5.154885 5.575116 6.049171 33 H 5.090048 5.641612 5.462854 2.699116 3.367762 34 H 4.720607 2.551265 4.516955 2.423405 1.991519 35 H 8.016486 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422893 9.123458 7.670593 5.202036 5.051293 38 H 4.386415 10.841141 8.804030 7.134848 7.004579 39 H 6.737409 12.829074 10.455674 9.409960 9.267419 40 H 7.130965 11.586442 8.213776 9.007153 8.933646 41 H 4.939844 9.308778 5.945539 6.563220 6.524862 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160524 2.848281 4.617138 12.003300 16 C 4.099269 3.681868 3.423735 5.548324 12.852739 17 C 4.695055 4.238149 4.371418 6.594985 13.644357 18 C 5.405100 4.427488 4.858786 6.835191 13.614010 19 C 5.447148 3.951740 4.421404 6.113805 12.848679 20 C 4.899710 3.279306 3.446514 5.019427 12.061799 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877472 23 C 8.503553 7.972650 6.867043 2.300133 7.750779 24 C 8.872648 7.990543 7.034090 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374863 26 C 11.312070 10.464114 9.485953 3.709130 4.818909 27 C 12.622416 11.674268 10.746390 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128558 10.813842 10.113362 4.201939 3.503552 30 C 10.761066 9.499493 8.766030 2.820667 4.822045 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940802 4.081919 3.564120 5.754544 13.086028 35 H 6.217333 5.326224 5.866945 7.741623 14.255207 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688576 38 H 11.180111 10.537803 9.466551 4.064182 5.617171 39 H 13.435885 12.586799 11.608313 5.807405 3.477006 40 H 12.605233 11.143422 10.553875 4.837746 3.484087 41 H 10.138125 8.736068 8.110917 2.452598 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670601 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032785 3.690706 3.547422 2.562193 1.394286 17 C 4.415615 4.629457 4.677442 3.829810 2.393157 18 C 4.784373 5.403008 5.065821 4.356963 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536213 3.601775 2.560506 3.595275 23 C 8.823617 7.255588 5.675864 4.728207 5.817854 24 C 8.984567 7.655017 5.721408 4.781719 5.731444 25 C 10.335470 9.078752 7.037485 6.144286 6.998136 26 C 11.466138 10.066730 8.153655 7.278972 8.208650 27 C 12.719261 11.384059 9.385847 8.532782 9.397465 28 C 12.954594 11.803931 9.644329 8.811686 9.543389 29 C 11.970551 10.979500 8.725723 7.905501 8.529464 30 C 10.633691 9.609287 7.388165 6.536248 7.203787 31 C 14.321661 13.210485 11.014765 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324617 4.000284 34 H 4.231322 3.466335 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587499 5.672426 6.775500 38 H 11.460895 9.914808 8.191449 7.325395 8.349442 39 H 13.600386 12.179932 10.264096 9.420154 10.329757 40 H 12.338902 11.504136 9.175752 8.395570 8.896444 41 H 9.903614 9.042852 6.749690 5.919387 6.462403 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473126 5.648860 6.066910 5.449583 4.267790 23 C 6.404379 7.597884 8.193758 7.742205 6.632962 24 C 6.512287 7.602089 7.967300 7.351422 6.275396 25 C 7.810476 8.811145 9.054546 8.380770 7.380129 26 C 8.933362 9.969971 10.305858 9.699063 8.690950 27 C 10.152219 11.125969 11.370035 10.721718 9.768518 28 C 10.383727 11.256232 11.329542 10.592238 9.718107 29 C 9.440809 10.249316 10.208755 9.403360 8.569494 30 C 8.119859 8.986005 9.014769 8.225626 7.324369 31 C 11.740387 12.564734 12.575974 11.820886 10.998217 32 H 4.669360 4.760290 4.955141 4.908446 4.749286 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678683 37 H 7.255203 8.452213 9.126562 8.746871 7.656164 38 H 8.979736 10.084550 10.558430 10.036287 8.987203 39 H 11.034431 12.032137 12.335911 11.728328 10.764683 40 H 9.852341 10.562932 10.381882 9.516261 8.771440 41 H 7.449229 8.247600 8.163895 7.304169 6.439726 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722812 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530397 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270057 33 H 4.655812 5.336202 6.751313 7.325951 8.775357 34 H 3.866891 4.577496 6.214303 6.551383 7.915667 35 H 6.000128 7.045744 9.116603 8.856415 9.879497 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198258 4.836666 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454833 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922916 7.113002 43 H 2.834316 3.580118 5.324621 5.508320 6.828131 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434869 13.667859 13.848537 12.817801 11.498617 33 H 9.651458 10.999988 11.537587 10.821917 9.449269 34 H 8.924791 10.199839 10.571802 9.741479 8.399785 35 H 11.126916 12.143271 12.047509 10.909880 9.772595 36 H 6.239839 7.305653 7.291439 6.199177 4.905411 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309915 9.456483 9.568445 8.553115 7.270711 43 H 7.830585 9.082676 9.447207 8.639375 7.314566 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951199 3.554329 0.000000 35 H 13.249055 5.565061 7.021575 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824225 37 H 6.583626 10.697561 7.382785 6.956954 10.032733 38 H 4.569308 12.464795 9.394222 8.842029 11.410141 39 H 2.663251 14.570165 11.730627 11.014711 13.110634 40 H 2.666899 13.131336 11.434323 10.253410 11.023422 41 H 4.587896 10.720734 8.992287 7.842410 8.908615 42 H 10.889337 4.572897 3.830742 4.513565 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592996 2.212042 0.000000 39 H 8.304562 4.654840 2.450000 0.000000 40 H 6.519818 6.306836 4.943204 4.287525 0.000000 41 H 4.093585 4.774380 4.283360 4.942903 2.477055 42 H 2.681771 7.088142 8.474882 10.385141 8.891352 43 H 3.388165 6.151139 7.777203 9.899504 9.171054 41 42 43 41 H 0.000000 42 H 6.533102 0.000000 43 H 6.798365 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371196 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145242661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792654736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000049 -0.000028 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1764 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2350. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3260 3154. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 -0.000000064 -0.000000142 2 9 -0.000000681 0.000000982 0.000000259 3 9 0.000000568 -0.000000161 0.000000031 4 8 -0.000000771 -0.000000105 -0.000000126 5 1 -0.000000732 0.000000179 -0.000000041 6 7 -0.000001083 -0.000000574 -0.000000367 7 7 -0.000000234 -0.000000618 -0.000000239 8 7 -0.000000538 -0.000000590 -0.000000274 9 7 0.000000247 0.000000021 0.000000066 10 7 0.000001497 0.000000311 0.000000345 11 6 -0.000000610 -0.000000592 -0.000000312 12 6 -0.000000849 -0.000000596 -0.000000362 13 6 -0.000000275 -0.000000619 -0.000000295 14 6 -0.000000330 -0.000000201 -0.000000081 15 6 -0.000000165 0.000000218 -0.000000012 16 6 -0.000000476 0.000000429 0.000000110 17 6 -0.000000388 0.000000749 0.000000199 18 6 0.000000030 0.000000688 0.000000265 19 6 0.000000356 0.000000368 0.000000190 20 6 0.000000223 0.000000082 0.000000077 21 6 0.000000042 -0.000000150 0.000000014 22 6 -0.000000060 -0.000000078 -0.000000093 23 6 -0.000000385 -0.000000011 -0.000000022 24 6 0.000000077 0.000000055 -0.000000041 25 6 0.000000396 0.000000080 0.000000101 26 6 0.000000231 0.000000094 0.000000088 27 6 0.000000530 0.000000174 0.000000148 28 6 0.000000948 0.000000226 0.000000265 29 6 0.000001093 0.000000169 0.000000255 30 6 0.000000824 0.000000145 0.000000162 31 6 0.000001284 0.000000242 0.000000232 32 1 -0.000000558 -0.000000552 -0.000000287 33 1 -0.000001159 -0.000000603 -0.000000394 34 1 -0.000000809 0.000000453 0.000000019 35 1 0.000000160 0.000000944 0.000000367 36 1 0.000000370 -0.000000146 -0.000000003 37 1 -0.000000573 0.000000027 -0.000000050 38 1 -0.000000085 0.000000048 -0.000000005 39 1 0.000000414 0.000000168 0.000000114 40 1 0.000001454 0.000000220 0.000000295 41 1 0.000000935 0.000000120 0.000000167 42 1 0.000000079 -0.000000707 -0.000000251 43 1 -0.000000406 -0.000000823 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000475 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 0.000000018 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 98 DE= 1.23D-11 DEPred=-5.74D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00099 0.00385 0.00591 0.00723 0.01179 Eigenvalues --- 0.01213 0.01523 0.01609 0.01679 0.01842 Eigenvalues --- 0.01878 0.01928 0.02079 0.02116 0.02121 Eigenvalues --- 0.02124 0.02127 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02305 Eigenvalues --- 0.02360 0.02404 0.02427 0.02513 0.02543 Eigenvalues --- 0.02664 0.03177 0.03684 0.04407 0.05510 Eigenvalues --- 0.05606 0.06281 0.06334 0.07034 0.07697 Eigenvalues --- 0.08077 0.08301 0.09243 0.12792 0.13322 Eigenvalues --- 0.15307 0.15748 0.15858 0.15956 0.15977 Eigenvalues --- 0.16000 0.16004 0.16012 0.16028 0.16126 Eigenvalues --- 0.16264 0.16785 0.20709 0.21669 0.22051 Eigenvalues --- 0.22758 0.22974 0.23382 0.23621 0.23876 Eigenvalues --- 0.24006 0.24431 0.24811 0.24921 0.25012 Eigenvalues --- 0.25237 0.25449 0.25859 0.26289 0.26909 Eigenvalues --- 0.27778 0.30492 0.32913 0.34167 0.34703 Eigenvalues --- 0.34940 0.35494 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35937 0.35980 0.36087 0.36303 Eigenvalues --- 0.36334 0.36470 0.36943 0.38397 0.40241 Eigenvalues --- 0.40961 0.41453 0.42012 0.42585 0.43000 Eigenvalues --- 0.43869 0.44797 0.45436 0.46168 0.46389 Eigenvalues --- 0.47236 0.47290 0.47421 0.48480 0.49318 Eigenvalues --- 0.50533 0.51811 0.52313 0.52698 0.53556 Eigenvalues --- 0.53758 0.54589 0.55508 0.56834 0.60501 Eigenvalues --- 0.62601 0.68150 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.65262136D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.85594220D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 -0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 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0.00000 -3.13457 D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 -0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05522 0.00000 0.00000 0.00005 0.00005 -3.05517 D80 0.08594 0.00000 0.00000 0.00005 0.00005 0.08599 D81 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-0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.663113D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229521 5.328495 7.763830 2 9 0 -0.197822 7.355247 1.466895 3 9 0 3.059961 10.104031 4.835246 4 8 0 2.796891 5.893055 5.092814 5 1 0 1.849046 5.717090 5.063908 6 7 0 4.816668 6.251632 1.482634 7 7 0 4.790279 8.247124 2.541873 8 7 0 4.713038 7.232795 3.431504 9 7 0 1.925693 7.700853 8.772245 10 7 0 -0.170284 9.202912 15.904724 11 6 0 4.854875 7.605707 1.393749 12 6 0 4.716540 6.055239 2.779321 13 6 0 4.480670 7.502121 4.824288 14 6 0 2.996149 7.285830 5.186105 15 6 0 2.089120 8.057262 4.171782 16 6 0 1.295020 7.348534 3.271148 17 6 0 0.562171 8.047818 2.329084 18 6 0 0.533570 9.442854 2.311026 19 6 0 1.361809 10.105888 3.179704 20 6 0 2.146569 9.442790 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261032 7.093777 7.631286 23 6 0 1.761903 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081501 26 6 0 1.073412 6.442490 12.155700 27 6 0 0.703942 6.924038 13.397270 28 6 0 0.521516 8.297122 13.582491 29 6 0 0.714192 9.178105 12.514744 30 6 0 1.083293 8.686671 11.277180 31 6 0 0.139715 8.798048 14.864293 32 1 0 4.938620 8.132759 0.458309 33 1 0 4.646396 5.110369 3.289492 34 1 0 1.287027 6.270083 3.235113 35 1 0 -0.182599 9.943224 1.668743 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578528 4.616985 9.986526 38 1 0 1.218560 5.378693 12.031858 39 1 0 0.557789 6.246526 14.225657 40 1 0 0.572804 10.238823 12.662260 41 1 0 1.235014 9.356936 10.444253 42 1 0 4.766972 8.530561 5.010635 43 1 0 5.078312 6.830236 5.437954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046355 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451037 4.556737 0.964474 0.000000 6 N 6.855577 5.134523 5.400649 4.152285 4.681671 7 N 6.507282 5.179978 3.420769 4.002815 4.627373 8 N 5.344461 5.290674 3.598214 2.868183 3.628299 9 N 2.595630 7.615570 4.749925 4.191102 4.206300 10 N 9.329754 14.555602 11.566324 11.690025 11.565118 11 C 7.256454 5.059430 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513169 3.611004 2.360504 2.456223 2.515935 16 C 5.013786 2.341784 3.626869 2.773536 2.486472 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045992 4.815616 19 C 6.677621 3.596135 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641841 4.185421 2.858797 2.942182 23 C 1.691845 8.364773 6.607166 4.430582 4.324814 24 C 2.555267 8.506516 6.074564 4.887739 4.821973 25 C 3.985263 9.725385 7.072181 6.342840 6.253406 26 C 4.676120 10.802764 8.422726 7.290859 7.170867 27 C 6.050519 11.972175 9.432467 8.625969 8.497818 28 C 6.751803 12.173424 9.285630 9.112162 8.999176 29 C 6.299754 11.234303 8.082986 8.379394 8.293461 30 C 4.993477 9.982768 6.885829 6.999078 6.928892 31 C 8.174452 13.479091 10.526881 10.534770 10.414493 32 H 8.280927 5.291957 5.154886 5.575115 6.049171 33 H 5.090046 5.641612 5.462855 2.699117 3.367763 34 H 4.720611 2.551265 4.516955 2.423405 1.991521 35 H 8.016492 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123465 7.670593 5.202036 5.051295 38 H 4.386414 10.841188 8.804022 7.134847 7.004596 39 H 6.737408 12.829116 10.455670 9.409960 9.267432 40 H 7.130964 11.586418 8.213785 9.007152 8.933635 41 H 4.939843 9.308746 5.945548 6.563218 6.524847 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136726 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234541 3.160524 2.848281 4.617141 12.003305 16 C 4.099266 3.681866 3.423734 5.548328 12.852746 17 C 4.695051 4.238147 4.371417 6.594991 13.644366 18 C 5.405096 4.427485 4.858784 6.835198 13.614022 19 C 5.447145 3.951738 4.421403 6.113810 12.848689 20 C 4.899709 3.279306 3.446514 5.019430 12.061805 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034087 1.341539 6.842957 25 C 10.289835 9.285448 8.391415 2.432634 5.374862 26 C 11.312062 10.464104 9.485940 3.709128 4.818909 27 C 12.622408 11.674259 10.746379 4.846336 3.499266 28 C 13.001496 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813851 10.113370 4.201942 3.503552 30 C 10.761071 9.499501 8.766038 2.820669 4.822045 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940798 4.081917 3.564118 5.754549 13.086034 35 H 6.217328 5.326220 5.866942 7.741632 14.255223 36 H 6.175047 4.658260 4.147243 2.549402 9.696141 37 H 9.245204 8.883474 7.722430 3.332453 7.688572 38 H 11.180096 10.537784 9.466529 4.064178 5.617172 39 H 13.435874 12.586785 11.608297 5.807403 3.477006 40 H 12.605242 11.143437 10.553890 4.837750 3.484087 41 H 10.138135 8.736086 8.110935 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670597 11.946992 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235463 3.204171 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690706 3.547421 2.562193 1.394286 17 C 4.415611 4.629456 4.677441 3.829810 2.393157 18 C 4.784369 5.403006 5.065819 4.356963 2.793209 19 C 4.652102 5.274683 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721404 4.781718 5.731447 25 C 10.335469 9.078750 7.037482 6.144286 6.998140 26 C 11.466130 10.066719 8.153639 7.278969 8.208660 27 C 12.719254 11.384050 9.385834 8.532780 9.397475 28 C 12.954594 11.803929 9.644327 8.811686 9.543393 29 C 11.970557 10.979506 8.725732 7.905504 8.529463 30 C 10.633698 9.609294 7.388176 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203594 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231319 3.466334 3.773957 2.785536 2.171339 35 H 5.560194 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587498 5.672426 6.775504 38 H 11.460879 9.914788 8.191421 7.325389 8.349455 39 H 13.600375 12.179918 10.264076 9.420151 10.329769 40 H 12.338913 11.504147 9.175771 8.395574 8.896439 41 H 9.903627 9.042865 6.749714 5.919392 6.462394 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473129 5.648864 6.066915 5.449587 4.267792 23 C 6.404384 7.597890 8.193765 7.742211 6.632965 24 C 6.512293 7.602096 7.967308 7.351428 6.275399 25 C 7.810482 8.811154 9.054556 8.380777 7.380133 26 C 8.933381 9.969996 10.305883 9.699081 8.690958 27 C 10.152237 11.125993 11.370060 10.721735 9.768526 28 C 10.383734 11.256242 11.329553 10.592248 9.718113 29 C 9.440803 10.249309 10.208751 9.403360 8.569495 30 C 8.119852 8.985996 9.014762 8.225623 7.324369 31 C 11.740393 12.564743 12.575985 11.820896 10.998223 32 H 4.669357 4.760285 4.955136 4.908442 4.749285 33 H 4.030067 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255207 8.452219 9.126568 8.746876 7.656167 38 H 8.979764 10.084587 10.558466 10.036310 8.987213 39 H 11.034455 12.032170 12.335945 11.728350 10.764694 40 H 9.852327 10.562914 10.381867 9.516253 8.771439 41 H 7.449209 8.247574 8.163871 7.304155 6.439720 42 H 4.059243 5.010400 5.103122 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012891 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751310 7.325949 8.775355 34 H 3.866892 4.577499 6.214308 6.551388 7.915673 35 H 6.000132 7.045750 9.116613 8.856425 9.879510 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485322 1.076911 2.222893 2.928429 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454840 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900242 6.114630 5.922913 7.112999 43 H 2.834315 3.580115 5.324617 5.508314 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667853 13.848537 12.817807 11.498623 33 H 9.651446 10.999978 11.537585 10.821922 9.449275 34 H 8.924810 10.199857 10.571808 9.741473 8.399777 35 H 11.126948 12.143302 12.047524 10.909876 9.772588 36 H 6.239835 7.305650 7.291440 6.199183 4.905416 37 H 2.879744 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309896 9.456467 9.568443 8.553128 7.270725 43 H 7.830561 9.082655 9.447202 8.639387 7.314580 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955951 4.951196 3.554329 0.000000 35 H 13.249070 5.565053 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419553 4.505906 5.824229 37 H 6.583622 10.697560 7.382784 6.956959 10.032741 38 H 4.569308 12.464781 9.394202 8.842058 11.410186 39 H 2.663251 14.570155 11.730612 11.014736 13.110677 40 H 2.666898 13.131347 11.434333 10.253396 11.023404 41 H 4.587896 10.720746 8.992300 7.842389 8.908588 42 H 10.889335 4.572897 3.830743 4.513564 6.136946 43 H 10.822102 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519827 6.306829 4.943204 4.287525 0.000000 41 H 4.093596 4.774374 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474849 10.385117 8.891376 43 H 3.388164 6.151136 7.777162 9.899473 9.171078 41 42 43 41 H 0.000000 42 H 6.533133 0.000000 43 H 6.798396 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144294433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791706491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3196 1104. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000601 -0.000000041 -0.000000080 2 9 -0.000000687 0.000000956 0.000000245 3 9 0.000000560 -0.000000160 0.000000038 4 8 -0.000000664 -0.000000079 -0.000000165 5 1 -0.000000845 0.000000168 -0.000000060 6 7 -0.000000956 -0.000000556 -0.000000364 7 7 -0.000000332 -0.000000614 -0.000000275 8 7 -0.000000466 -0.000000634 -0.000000343 9 7 0.000000245 -0.000000016 -0.000000026 10 7 0.000001508 0.000000304 0.000000317 11 6 -0.000000623 -0.000000570 -0.000000285 12 6 -0.000001005 -0.000000586 -0.000000333 13 6 -0.000000265 -0.000000615 -0.000000233 14 6 -0.000000214 -0.000000158 -0.000000138 15 6 -0.000000168 0.000000029 0.000000078 16 6 -0.000000486 0.000000431 0.000000073 17 6 -0.000000335 0.000000693 0.000000219 18 6 0.000000084 0.000000740 0.000000279 19 6 0.000000305 0.000000440 0.000000168 20 6 0.000000232 0.000000162 0.000000058 21 6 0.000000008 -0.000000111 -0.000000122 22 6 -0.000000095 -0.000000066 0.000000049 23 6 -0.000000353 0.000000005 -0.000000072 24 6 0.000000094 -0.000000011 0.000000064 25 6 0.000000370 0.000000094 0.000000090 26 6 0.000000233 0.000000082 0.000000072 27 6 0.000000513 0.000000142 0.000000116 28 6 0.000000972 0.000000185 0.000000193 29 6 0.000001136 0.000000204 0.000000230 30 6 0.000000836 0.000000144 0.000000168 31 6 0.000001249 0.000000274 0.000000326 32 1 -0.000000554 -0.000000567 -0.000000285 33 1 -0.000001172 -0.000000598 -0.000000390 34 1 -0.000000824 0.000000429 0.000000053 35 1 0.000000123 0.000000958 0.000000387 36 1 0.000000366 -0.000000136 0.000000012 37 1 -0.000000560 0.000000055 -0.000000085 38 1 -0.000000123 0.000000068 0.000000009 39 1 0.000000400 0.000000151 0.000000121 40 1 0.000001464 0.000000239 0.000000298 41 1 0.000000946 0.000000127 0.000000194 42 1 0.000000076 -0.000000727 -0.000000248 43 1 -0.000000389 -0.000000834 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001508 RMS 0.000000476 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 0.000000021 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 99 DE= 1.00D-11 DEPred=-5.66D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00077 0.00405 0.00592 0.00730 0.01181 Eigenvalues --- 0.01214 0.01526 0.01610 0.01680 0.01842 Eigenvalues --- 0.01879 0.01934 0.02079 0.02117 0.02121 Eigenvalues --- 0.02127 0.02131 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02415 0.02427 0.02514 0.02543 Eigenvalues --- 0.02668 0.03181 0.03686 0.04427 0.05511 Eigenvalues --- 0.05609 0.06301 0.06367 0.07057 0.07708 Eigenvalues --- 0.08079 0.08302 0.09242 0.12794 0.13322 Eigenvalues --- 0.15341 0.15752 0.15861 0.15963 0.15979 Eigenvalues --- 0.16001 0.16005 0.16013 0.16030 0.16127 Eigenvalues --- 0.16289 0.16807 0.20744 0.21716 0.22055 Eigenvalues --- 0.22758 0.22975 0.23390 0.23621 0.23879 Eigenvalues --- 0.24018 0.24437 0.24811 0.24920 0.25011 Eigenvalues --- 0.25243 0.25458 0.25861 0.26303 0.26917 Eigenvalues --- 0.27780 0.30519 0.32916 0.34173 0.34716 Eigenvalues --- 0.34941 0.35494 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35938 0.35980 0.36089 0.36301 Eigenvalues --- 0.36342 0.36472 0.36964 0.38402 0.40269 Eigenvalues --- 0.40986 0.41464 0.42030 0.42590 0.43002 Eigenvalues --- 0.43875 0.44806 0.45441 0.46168 0.46385 Eigenvalues --- 0.47237 0.47295 0.47424 0.48486 0.49326 Eigenvalues --- 0.50538 0.51821 0.52319 0.52701 0.53588 Eigenvalues --- 0.53781 0.54590 0.55517 0.56835 0.60511 Eigenvalues --- 0.62591 0.68183 1.28992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-9.31826931D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42492 0.57508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 0.00000 -0.00000 2.03516 R17 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 -0.00000 2.56898 R31 2.61439 0.00000 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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=-7.424049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229531 5.328495 7.763832 2 9 0 -0.197827 7.355233 1.466902 3 9 0 3.059954 10.104032 4.835244 4 8 0 2.796901 5.893055 5.092815 5 1 0 1.849056 5.717086 5.063910 6 7 0 4.816671 6.251638 1.482632 7 7 0 4.790275 8.247131 2.541870 8 7 0 4.713039 7.232802 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170288 9.202914 15.904721 11 6 0 4.854873 7.605713 1.393746 12 6 0 4.716545 6.055246 2.779319 13 6 0 4.480672 7.502127 4.824286 14 6 0 2.996153 7.285831 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348527 3.271152 17 6 0 0.562166 8.047808 2.329089 18 6 0 0.533559 9.442844 2.311031 19 6 0 1.361797 10.105881 3.179706 20 6 0 2.146562 9.442787 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261037 7.093777 7.631286 23 6 0 1.761911 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073380 6.442488 12.155692 27 6 0 0.703910 6.924036 13.397261 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714221 9.178109 12.514750 30 6 0 1.083324 8.686674 11.277186 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938614 8.132766 0.458306 33 1 0 4.646405 5.110375 3.289490 34 1 0 1.287030 6.270076 3.235117 35 1 0 -0.182615 9.943210 1.668750 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578541 4.616984 9.986527 38 1 0 1.218502 5.378688 12.031844 39 1 0 0.557732 6.246522 14.225642 40 1 0 0.572857 10.238829 12.662271 41 1 0 1.235067 9.356940 10.444265 42 1 0 4.766971 8.530568 5.010633 43 1 0 5.078318 6.830245 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507283 5.179980 3.420768 4.002815 4.627373 8 N 5.344463 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615565 4.749925 4.191102 4.206299 10 N 9.329755 14.555594 11.566322 11.690025 11.565117 11 C 7.256455 5.059433 4.615976 4.566350 5.106070 12 C 5.617720 5.250091 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185422 2.858797 2.942181 23 C 1.691845 8.364767 6.607166 4.430582 4.324812 24 C 2.555267 8.506510 6.074565 4.887739 4.821973 25 C 3.985263 9.725378 7.072181 6.342841 6.253405 26 C 4.676120 10.802745 8.422728 7.290859 7.170861 27 C 6.050520 11.972156 9.432468 8.625970 8.497813 28 C 6.751803 12.173416 9.285629 9.112162 8.999175 29 C 6.299755 11.234307 8.082983 8.379395 8.293464 30 C 4.993477 9.982773 6.885826 6.999079 6.928896 31 C 8.174452 13.479083 10.526879 10.534770 10.414493 32 H 8.280928 5.291961 5.154885 5.575116 6.049171 33 H 5.090048 5.641613 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123459 7.670593 5.202036 5.051294 38 H 4.386414 10.841159 8.804026 7.134847 7.004586 39 H 6.737409 12.829091 10.455672 9.409960 9.267425 40 H 7.130965 11.586431 8.213780 9.007152 8.933641 41 H 4.939843 9.308763 5.945543 6.563219 6.524856 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852741 17 C 4.695053 4.238149 4.371418 6.594986 13.644359 18 C 5.405099 4.427487 4.858785 6.835193 13.614014 19 C 5.447147 3.951740 4.421404 6.113807 12.848682 20 C 4.899709 3.279306 3.446514 5.019427 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312067 10.464110 9.485948 3.709129 4.818909 27 C 12.622413 11.674265 10.746386 4.846336 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128560 10.813846 10.113366 4.201940 3.503552 30 C 10.761068 9.499496 8.766033 2.820668 4.822045 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940801 4.081919 3.564119 5.754546 13.086030 35 H 6.217331 5.326223 5.866944 7.741626 14.255212 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180105 10.537795 9.466542 4.064180 5.617171 39 H 13.435881 12.586794 11.608307 5.807404 3.477006 40 H 12.605237 11.143428 10.553881 4.837748 3.484087 41 H 10.138129 8.736076 8.110925 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655017 5.721407 4.781718 5.731445 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466135 10.066726 8.153649 7.278971 8.208654 27 C 12.719259 11.384056 9.385842 8.532781 9.397469 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970554 10.979503 8.725727 7.905502 8.529463 30 C 10.633694 9.609290 7.388170 6.536249 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893973 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587500 5.672426 6.775501 38 H 11.460889 9.914800 8.191438 7.325393 8.349447 39 H 13.600381 12.179927 10.264088 9.420153 10.329762 40 H 12.338907 11.504141 9.175760 8.395572 8.896442 41 H 9.903620 9.042857 6.749700 5.919389 6.462399 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473127 5.648861 6.066911 5.449584 4.267791 23 C 6.404380 7.597885 8.193760 7.742207 6.632963 24 C 6.512289 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811148 9.054549 8.380772 7.380130 26 C 8.933369 9.969981 10.305867 9.699070 8.690953 27 C 10.152226 11.125978 11.370044 10.721724 9.768521 28 C 10.383729 11.256235 11.329545 10.592241 9.718109 29 C 9.440806 10.249312 10.208752 9.403359 8.569494 30 C 8.119855 8.986000 9.014765 8.225624 7.324369 31 C 11.740389 12.564737 12.575977 11.820889 10.998219 32 H 4.669359 4.760288 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255204 8.452214 9.126563 8.746873 7.656165 38 H 8.979747 10.084565 10.558444 10.036296 8.987207 39 H 11.034440 12.032150 12.335924 11.728336 10.764687 40 H 9.852334 10.562923 10.381874 9.516257 8.771439 41 H 7.449220 8.247588 8.163883 7.304162 6.439723 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751313 7.325951 8.775357 34 H 3.866891 4.577497 6.214304 6.551385 7.915669 35 H 6.000130 7.045746 9.116606 8.856418 9.879501 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198255 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454836 3.753314 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580118 5.324620 5.508318 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434867 13.667856 13.848537 12.817803 11.498620 33 H 9.651454 10.999984 11.537587 10.821919 9.449272 34 H 8.924798 10.199846 10.571804 9.741476 8.399781 35 H 11.126928 12.143282 12.047513 10.909877 9.772591 36 H 6.239838 7.305652 7.291440 6.199179 4.905413 37 H 2.879744 4.209581 5.252777 5.286096 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309908 9.456476 9.568444 8.553120 7.270717 43 H 7.830576 9.082668 9.447206 8.639380 7.314573 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955947 4.951198 3.554330 0.000000 35 H 13.249059 5.565058 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824227 37 H 6.583625 10.697561 7.382786 6.956956 10.032735 38 H 4.569308 12.464789 9.394214 8.842041 11.410159 39 H 2.663251 14.570161 11.730622 11.014721 13.110650 40 H 2.666898 13.131341 11.434328 10.253403 11.023413 41 H 4.587896 10.720739 8.992293 7.842401 8.908603 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592992 2.212045 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519822 6.306833 4.943204 4.287525 0.000000 41 H 4.093589 4.774378 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474869 10.385132 8.891362 43 H 3.388164 6.151139 7.777186 9.899492 9.171065 41 42 43 41 H 0.000000 42 H 6.533115 0.000000 43 H 6.798378 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144863147 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792275221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2686 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2107 1788. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000597 -0.000000052 -0.000000102 2 9 -0.000000687 0.000000964 0.000000248 3 9 0.000000524 -0.000000191 0.000000005 4 8 -0.000000735 -0.000000126 -0.000000152 5 1 -0.000000767 0.000000188 -0.000000051 6 7 -0.000001004 -0.000000574 -0.000000351 7 7 -0.000000293 -0.000000597 -0.000000260 8 7 -0.000000491 -0.000000628 -0.000000306 9 7 0.000000238 -0.000000044 0.000000052 10 7 0.000001503 0.000000308 0.000000335 11 6 -0.000000619 -0.000000577 -0.000000302 12 6 -0.000000953 -0.000000600 -0.000000356 13 6 -0.000000244 -0.000000613 -0.000000262 14 6 -0.000000306 -0.000000195 -0.000000082 15 6 -0.000000152 0.000000168 0.000000030 16 6 -0.000000484 0.000000429 0.000000083 17 6 -0.000000383 0.000000663 0.000000197 18 6 0.000000028 0.000000669 0.000000231 19 6 0.000000388 0.000000513 0.000000244 20 6 0.000000285 0.000000108 0.000000110 21 6 0.000000019 -0.000000128 -0.000000019 22 6 -0.000000064 -0.000000055 -0.000000054 23 6 -0.000000372 0.000000033 -0.000000053 24 6 0.000000090 0.000000040 0.000000014 25 6 0.000000386 0.000000083 0.000000080 26 6 0.000000240 0.000000104 0.000000065 27 6 0.000000528 0.000000153 0.000000129 28 6 0.000000967 0.000000201 0.000000208 29 6 0.000001114 0.000000185 0.000000227 30 6 0.000000821 0.000000127 0.000000175 31 6 0.000001262 0.000000261 0.000000283 32 1 -0.000000555 -0.000000557 -0.000000289 33 1 -0.000001167 -0.000000594 -0.000000393 34 1 -0.000000816 0.000000430 0.000000038 35 1 0.000000120 0.000000972 0.000000354 36 1 0.000000367 -0.000000151 -0.000000001 37 1 -0.000000565 0.000000051 -0.000000077 38 1 -0.000000101 0.000000064 0.000000008 39 1 0.000000412 0.000000163 0.000000118 40 1 0.000001455 0.000000224 0.000000297 41 1 0.000000934 0.000000120 0.000000190 42 1 0.000000075 -0.000000710 -0.000000250 43 1 -0.000000402 -0.000000825 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001503 RMS 0.000000475 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 0.000000011 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 100 DE= -1.77D-11 DEPred=-7.42D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 0 Eigenvalues --- 0.00096 0.00383 0.00591 0.00723 0.01179 Eigenvalues --- 0.01213 0.01524 0.01609 0.01679 0.01842 Eigenvalues --- 0.01879 0.01928 0.02079 0.02115 0.02121 Eigenvalues --- 0.02122 0.02127 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02362 0.02405 0.02427 0.02513 0.02543 Eigenvalues --- 0.02664 0.03179 0.03685 0.04413 0.05510 Eigenvalues --- 0.05607 0.06279 0.06338 0.07041 0.07699 Eigenvalues --- 0.08077 0.08301 0.09243 0.12792 0.13322 Eigenvalues --- 0.15311 0.15749 0.15859 0.15954 0.15977 Eigenvalues --- 0.16000 0.16005 0.16012 0.16027 0.16126 Eigenvalues --- 0.16258 0.16784 0.20705 0.21673 0.22052 Eigenvalues --- 0.22756 0.22974 0.23378 0.23620 0.23878 Eigenvalues --- 0.24008 0.24431 0.24810 0.24921 0.25011 Eigenvalues --- 0.25236 0.25451 0.25859 0.26293 0.26913 Eigenvalues --- 0.27779 0.30492 0.32915 0.34174 0.34699 Eigenvalues --- 0.34939 0.35494 0.35498 0.35798 0.35873 Eigenvalues --- 0.35928 0.35935 0.35980 0.36087 0.36300 Eigenvalues --- 0.36338 0.36471 0.36943 0.38391 0.40260 Eigenvalues --- 0.40965 0.41462 0.42008 0.42588 0.42998 Eigenvalues --- 0.43865 0.44802 0.45437 0.46168 0.46388 Eigenvalues --- 0.47236 0.47289 0.47422 0.48486 0.49323 Eigenvalues --- 0.50532 0.51824 0.52314 0.52700 0.53555 Eigenvalues --- 0.53762 0.54594 0.55501 0.56833 0.60509 Eigenvalues --- 0.62615 0.68140 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.34440666D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.59997781D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 -0.00000 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0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 -0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 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-3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96019 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05520 0.00000 0.00000 0.00002 0.00002 -3.05518 D80 0.08596 0.00000 0.00000 0.00002 0.00002 0.08598 D81 0.09918 0.00000 0.00000 0.00002 0.00002 0.09921 D82 -3.04284 0.00000 0.00000 0.00002 0.00002 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.007196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229524 5.328495 7.763831 2 9 0 -0.197823 7.355243 1.466896 3 9 0 3.059959 10.104031 4.835245 4 8 0 2.796894 5.893055 5.092814 5 1 0 1.849048 5.717089 5.063908 6 7 0 4.816669 6.251633 1.482634 7 7 0 4.790277 8.247126 2.541872 8 7 0 4.713038 7.232797 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202912 15.904723 11 6 0 4.854875 7.605708 1.393748 12 6 0 4.716541 6.055241 2.779321 13 6 0 4.480670 7.502122 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348532 3.271149 17 6 0 0.562170 8.047815 2.329085 18 6 0 0.533567 9.442852 2.311027 19 6 0 1.361806 10.105886 3.179704 20 6 0 2.146567 9.442789 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261033 7.093778 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073403 6.442490 12.155698 27 6 0 0.703933 6.924037 13.397267 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714200 9.178106 12.514746 30 6 0 1.083302 8.686672 11.277182 31 6 0 0.139714 8.798048 14.864292 32 1 0 4.938619 8.132761 0.458308 33 1 0 4.646397 5.110371 3.289492 34 1 0 1.287027 6.270081 3.235114 35 1 0 -0.182603 9.943220 1.668745 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578532 4.616985 9.986526 38 1 0 1.218544 5.378692 12.031854 39 1 0 0.557774 6.246525 14.225653 40 1 0 0.572818 10.238825 12.662263 41 1 0 1.235028 9.356937 10.444256 42 1 0 4.766971 8.530563 5.010634 43 1 0 5.078313 6.830239 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134524 5.400649 4.152285 4.681670 7 N 6.507282 5.179978 3.420769 4.002815 4.627373 8 N 5.344461 5.290674 3.598214 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206300 10 N 9.329754 14.555600 11.566323 11.690025 11.565118 11 C 7.256454 5.059431 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750970 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185421 2.858797 2.942182 23 C 1.691845 8.364772 6.607165 4.430582 4.324814 24 C 2.555267 8.506515 6.074564 4.887739 4.821974 25 C 3.985263 9.725383 7.072181 6.342840 6.253406 26 C 4.676120 10.802759 8.422726 7.290859 7.170866 27 C 6.050519 11.972170 9.432467 8.625969 8.497817 28 C 6.751803 12.173422 9.285629 9.112162 8.999176 29 C 6.299755 11.234305 8.082985 8.379394 8.293462 30 C 4.993477 9.982769 6.885828 6.999078 6.928893 31 C 8.174452 13.479089 10.526880 10.534770 10.414493 32 H 8.280928 5.291958 5.154886 5.575115 6.049170 33 H 5.090046 5.641612 5.462855 2.699117 3.367762 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123463 7.670593 5.202036 5.051295 38 H 4.386414 10.841180 8.804023 7.134847 7.004593 39 H 6.737408 12.829109 10.455670 9.409960 9.267430 40 H 7.130964 11.586422 8.213784 9.007152 8.933637 41 H 4.939843 9.308751 5.945547 6.563219 6.524850 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099267 3.681866 3.423734 5.548327 12.852745 17 C 4.695052 4.238147 4.371417 6.594990 13.644365 18 C 5.405097 4.427486 4.858784 6.835197 13.614020 19 C 5.447146 3.951739 4.421403 6.113809 12.848687 20 C 4.899709 3.279306 3.446514 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842957 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312063 10.464105 9.485942 3.709128 4.818909 27 C 12.622409 11.674261 10.746380 4.846336 3.499266 28 C 13.001496 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766037 2.820669 4.822045 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081917 3.564118 5.754548 13.086033 35 H 6.217329 5.326221 5.866943 7.741631 14.255220 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245204 8.883473 7.722430 3.332453 7.688572 38 H 11.180098 10.537787 9.466532 4.064178 5.617172 39 H 13.435876 12.586787 11.608299 5.807403 3.477006 40 H 12.605241 11.143435 10.553888 4.837749 3.484087 41 H 10.138134 8.736083 8.110932 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979554 43 H 4.005970 3.236946 2.078778 4.670597 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690706 3.547421 2.562193 1.394286 17 C 4.415612 4.629456 4.677441 3.829810 2.393157 18 C 4.784370 5.403006 5.065819 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721405 4.781718 5.731446 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466131 10.066720 8.153641 7.278970 8.208658 27 C 12.719255 11.384051 9.385835 8.532780 9.397473 28 C 12.954594 11.803929 9.644328 8.811686 9.543392 29 C 11.970556 10.979505 8.725731 7.905503 8.529463 30 C 10.633697 9.609292 7.388174 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203594 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231319 3.466334 3.773957 2.785536 2.171339 35 H 5.560195 6.352274 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775503 38 H 11.460881 9.914791 8.191425 7.325390 8.349453 39 H 13.600376 12.179920 10.264079 9.420151 10.329767 40 H 12.338912 11.504146 9.175768 8.395573 8.896440 41 H 9.903625 9.042863 6.749710 5.919391 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066914 5.449586 4.267792 23 C 6.404383 7.597889 8.193764 7.742210 6.632964 24 C 6.512292 7.602095 7.967307 7.351427 6.275398 25 C 7.810481 8.811153 9.054554 8.380776 7.380132 26 C 8.933378 9.969992 10.305879 9.699078 8.690957 27 C 10.152234 11.125989 11.370056 10.721733 9.768525 28 C 10.383732 11.256240 11.329551 10.592246 9.718112 29 C 9.440804 10.249310 10.208751 9.403360 8.569495 30 C 8.119853 8.985997 9.014763 8.225623 7.324369 31 C 11.740392 12.564742 12.575983 11.820894 10.998222 32 H 4.669357 4.760286 4.955137 4.908443 4.749285 33 H 4.030067 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855439 3.892404 2.678684 37 H 7.255207 8.452218 9.126567 8.746875 7.656166 38 H 8.979760 10.084581 10.558460 10.036307 8.987212 39 H 11.034451 12.032165 12.335939 11.728347 10.764692 40 H 9.852330 10.562917 10.381869 9.516255 8.771439 41 H 7.449212 8.247578 8.163875 7.304157 6.439721 42 H 4.059243 5.010400 5.103122 4.174818 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414446 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751310 7.325949 8.775355 34 H 3.866892 4.577498 6.214307 6.551387 7.915672 35 H 6.000131 7.045749 9.116611 8.856424 9.879508 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168640 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900243 6.114630 5.922913 7.112999 43 H 2.834315 3.580116 5.324617 5.508315 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667854 13.848537 12.817806 11.498622 33 H 9.651448 10.999979 11.537585 10.821921 9.449274 34 H 8.924807 10.199854 10.571807 9.741474 8.399778 35 H 11.126943 12.143297 12.047521 10.909876 9.772589 36 H 6.239836 7.305650 7.291440 6.199182 4.905415 37 H 2.879744 4.209580 5.252775 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309899 9.456469 9.568443 8.553126 7.270723 43 H 7.830565 9.082658 9.447203 8.639385 7.314578 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955950 4.951196 3.554329 0.000000 35 H 13.249067 5.565055 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697560 7.382784 6.956958 10.032740 38 H 4.569308 12.464783 9.394205 8.842053 11.410179 39 H 2.663251 14.570157 11.730614 11.014731 13.110670 40 H 2.666898 13.131346 11.434332 10.253398 11.023407 41 H 4.587896 10.720744 8.992298 7.842393 8.908592 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519825 6.306830 4.943204 4.287525 0.000000 41 H 4.093594 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474854 10.385121 8.891372 43 H 3.388164 6.151136 7.777168 9.899478 9.171074 41 42 43 41 H 0.000000 42 H 6.533128 0.000000 43 H 6.798391 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144684913 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792096971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3305 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2044 1738. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000000059 -0.000000100 2 9 -0.000000676 0.000000972 0.000000256 3 9 0.000000558 -0.000000164 0.000000024 4 8 -0.000000683 -0.000000087 -0.000000145 5 1 -0.000000823 0.000000167 -0.000000051 6 7 -0.000001033 -0.000000554 -0.000000371 7 7 -0.000000285 -0.000000621 -0.000000274 8 7 -0.000000513 -0.000000626 -0.000000313 9 7 0.000000250 0.000000013 -0.000000016 10 7 0.000001506 0.000000306 0.000000324 11 6 -0.000000604 -0.000000570 -0.000000297 12 6 -0.000000911 -0.000000589 -0.000000342 13 6 -0.000000283 -0.000000624 -0.000000256 14 6 -0.000000231 -0.000000146 -0.000000136 15 6 -0.000000181 0.000000075 0.000000053 16 6 -0.000000482 0.000000439 0.000000081 17 6 -0.000000351 0.000000733 0.000000211 18 6 0.000000090 0.000000747 0.000000308 19 6 0.000000297 0.000000350 0.000000143 20 6 0.000000213 0.000000167 0.000000060 21 6 0.000000019 -0.000000126 -0.000000110 22 6 -0.000000090 -0.000000070 0.000000031 23 6 -0.000000351 -0.000000007 -0.000000059 24 6 0.000000077 -0.000000006 0.000000050 25 6 0.000000377 0.000000093 0.000000093 26 6 0.000000233 0.000000085 0.000000073 27 6 0.000000517 0.000000141 0.000000129 28 6 0.000000967 0.000000193 0.000000210 29 6 0.000001125 0.000000206 0.000000233 30 6 0.000000835 0.000000140 0.000000163 31 6 0.000001252 0.000000272 0.000000315 32 1 -0.000000557 -0.000000564 -0.000000285 33 1 -0.000001166 -0.000000602 -0.000000388 34 1 -0.000000820 0.000000436 0.000000042 35 1 0.000000146 0.000000944 0.000000393 36 1 0.000000367 -0.000000130 0.000000010 37 1 -0.000000563 0.000000037 -0.000000070 38 1 -0.000000114 0.000000057 0.000000007 39 1 0.000000402 0.000000155 0.000000123 40 1 0.000001461 0.000000238 0.000000300 41 1 0.000000944 0.000000130 0.000000184 42 1 0.000000078 -0.000000720 -0.000000248 43 1 -0.000000389 -0.000000832 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000016 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 101 DE= -5.46D-12 DEPred=-1.01D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 1 Eigenvalues --- 0.00083 0.00401 0.00591 0.00727 0.01180 Eigenvalues --- 0.01213 0.01524 0.01610 0.01679 0.01842 Eigenvalues --- 0.01879 0.01930 0.02079 0.02117 0.02121 Eigenvalues --- 0.02125 0.02129 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02411 0.02428 0.02514 0.02543 Eigenvalues --- 0.02667 0.03180 0.03685 0.04424 0.05510 Eigenvalues --- 0.05611 0.06297 0.06357 0.07049 0.07704 Eigenvalues --- 0.08079 0.08302 0.09242 0.12792 0.13310 Eigenvalues --- 0.15322 0.15751 0.15861 0.15961 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16029 0.16127 Eigenvalues --- 0.16280 0.16793 0.20729 0.21704 0.22055 Eigenvalues --- 0.22759 0.22974 0.23387 0.23621 0.23878 Eigenvalues --- 0.24018 0.24436 0.24810 0.24921 0.25010 Eigenvalues --- 0.25239 0.25457 0.25861 0.26301 0.26924 Eigenvalues --- 0.27780 0.30523 0.32918 0.34174 0.34729 Eigenvalues --- 0.34940 0.35491 0.35499 0.35798 0.35873 Eigenvalues --- 0.35928 0.35937 0.35980 0.36087 0.36300 Eigenvalues --- 0.36340 0.36472 0.36969 0.38392 0.40270 Eigenvalues --- 0.40978 0.41465 0.42019 0.42590 0.43000 Eigenvalues --- 0.43876 0.44807 0.45442 0.46168 0.46386 Eigenvalues --- 0.47237 0.47298 0.47425 0.48478 0.49337 Eigenvalues --- 0.50539 0.51825 0.52316 0.52701 0.53567 Eigenvalues --- 0.53770 0.54592 0.55508 0.56835 0.60519 Eigenvalues --- 0.62607 0.68214 1.28991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.77120523D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.29814607D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 -0.00000 0.00000 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0.00831 D27 -3.08395 -0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 0.00000 0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 0.00000 0.00000 -0.00000 -0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 0.00000 0.00000 1.21001 D31 -0.87765 0.00000 0.00000 0.00000 0.00000 -0.87765 D32 -2.93177 0.00000 0.00000 0.00000 0.00000 -2.93176 D33 -2.99562 -0.00000 0.00000 0.00000 0.00000 -2.99562 D34 1.19991 0.00000 0.00000 0.00000 0.00000 1.19991 D35 -0.85421 0.00000 0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 -0.00000 0.00000 0.00000 0.00000 -0.89459 D37 -2.98225 0.00000 0.00000 0.00000 0.00000 -2.98225 D38 1.24682 0.00000 0.00000 0.00000 0.00000 1.24682 D39 -0.07270 -0.00000 0.00000 0.00000 0.00000 -0.07270 D40 -3.11433 -0.00000 0.00000 0.00000 0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 0.00000 0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 0.00000 0.00000 -1.09469 D43 -2.20376 0.00000 0.00000 0.00000 0.00000 -2.20376 D44 1.03779 0.00000 0.00000 0.00000 0.00000 1.03779 D45 0.08902 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0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D79 -3.05518 -0.00000 0.00000 -0.00005 -0.00005 -3.05523 D80 0.08598 -0.00000 0.00000 -0.00005 -0.00005 0.08593 D81 0.09921 -0.00000 0.00000 -0.00005 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D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.777674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229541 5.328495 7.763834 2 9 0 -0.197830 7.355219 1.466907 3 9 0 3.059945 10.104033 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717083 5.063912 6 7 0 4.816675 6.251644 1.482630 7 7 0 4.790271 8.247137 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925696 7.700852 8.772244 10 7 0 -0.170291 9.202917 15.904719 11 6 0 4.854871 7.605719 1.393744 12 6 0 4.716550 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186105 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271154 17 6 0 0.562162 8.047798 2.329093 18 6 0 0.533548 9.442834 2.311034 19 6 0 1.361785 10.105875 3.179708 20 6 0 2.146555 9.442784 4.069955 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761919 5.489021 9.381826 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073349 6.442485 12.155684 27 6 0 0.703878 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083354 8.686676 11.277193 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938610 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289489 34 1 0 1.287034 6.270069 3.235120 35 1 0 -0.182630 9.943197 1.668756 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578554 4.616983 9.986529 38 1 0 1.218444 5.378683 12.031831 39 1 0 0.557675 6.246519 14.225627 40 1 0 0.572911 10.238835 12.662283 41 1 0 1.235122 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400648 4.152286 4.681671 7 N 6.507283 5.179982 3.420767 4.002815 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628299 9 N 2.595629 7.615562 4.749925 4.191102 4.206298 10 N 9.329756 14.555588 11.566320 11.690025 11.565117 11 C 7.256456 5.059436 4.615976 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844318 4.800954 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364763 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887740 4.821972 25 C 3.985263 9.725372 7.072180 6.342841 6.253404 26 C 4.676120 10.802728 8.422729 7.290860 7.170856 27 C 6.050520 11.972140 9.432469 8.625970 8.497808 28 C 6.751804 12.173411 9.285627 9.112162 8.999175 29 C 6.299756 11.234314 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885822 6.999079 6.928901 31 C 8.174453 13.479078 10.526877 10.534771 10.414493 32 H 8.280929 5.291964 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123455 7.670593 5.202036 5.051293 38 H 4.386415 10.841132 8.804031 7.134848 7.004577 39 H 6.737409 12.829067 10.455674 9.409960 9.267417 40 H 7.130965 11.586446 8.213774 9.007153 8.933648 41 H 4.939844 9.308783 5.945537 6.563220 6.524865 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548323 12.852738 17 C 4.695055 4.238151 4.371419 6.594983 13.644354 18 C 5.405101 4.427490 4.858787 6.835189 13.614007 19 C 5.447149 3.951742 4.421405 6.113804 12.848676 20 C 4.899710 3.279307 3.446514 5.019426 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674270 10.746392 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081920 3.564120 5.754544 13.086027 35 H 6.217334 5.326226 5.866946 7.741621 14.255203 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688577 38 H 11.180114 10.537807 9.466556 4.064183 5.617171 39 H 13.435888 12.586802 11.608317 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138123 8.736065 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415616 4.629459 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127819 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335471 9.078753 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278973 8.208648 27 C 12.719263 11.384061 9.385849 8.532782 9.397464 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979500 8.725721 7.905501 8.529463 30 C 10.633690 9.609286 7.388163 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587500 5.672426 6.775500 38 H 11.460898 9.914812 8.191454 7.325397 8.349440 39 H 13.600388 12.179935 10.264100 9.420155 10.329755 40 H 12.338900 11.504134 9.175749 8.395569 8.896444 41 H 9.903612 9.042849 6.749686 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449582 4.267789 23 C 6.404377 7.597882 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275395 25 C 7.810474 8.811143 9.054543 8.380768 7.380128 26 C 8.933359 9.969966 10.305853 9.699060 8.690948 27 C 10.152216 11.125964 11.370030 10.721714 9.768516 28 C 10.383726 11.256230 11.329539 10.592236 9.718106 29 C 9.440809 10.249316 10.208754 9.403360 8.569494 30 C 8.119859 8.986006 9.014769 8.225625 7.324369 31 C 11.740385 12.564732 12.575971 11.820884 10.998216 32 H 4.669361 4.760291 4.955143 4.908447 4.749287 33 H 4.030067 5.121707 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255201 8.452211 9.126560 8.746870 7.656163 38 H 8.979731 10.084543 10.558423 10.036283 8.987201 39 H 11.034426 12.032130 12.335904 11.728323 10.764680 40 H 9.852343 10.562934 10.381884 9.516261 8.771440 41 H 7.449232 8.247604 8.163898 7.304171 6.439726 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943758 11.270057 33 H 4.655812 5.336203 6.751314 7.325953 8.775359 34 H 3.866890 4.577495 6.214302 6.551382 7.915666 35 H 6.000128 7.045743 9.116601 8.856412 9.879494 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198260 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114633 5.922917 7.113003 43 H 2.834317 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434871 13.667860 13.848537 12.817800 11.498616 33 H 9.651460 10.999990 11.537588 10.821917 9.449269 34 H 8.924788 10.199836 10.571801 9.741480 8.399786 35 H 11.126910 12.143264 12.047505 10.909880 9.772596 36 H 6.239840 7.305653 7.291439 6.199176 4.905409 37 H 2.879743 4.209581 5.252780 5.286100 4.298074 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568445 8.553113 7.270708 43 H 7.830590 9.082680 9.447208 8.639373 7.314564 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955944 4.951200 3.554330 0.000000 35 H 13.249051 5.565063 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824225 37 H 6.583627 10.697562 7.382787 6.956953 10.032730 38 H 4.569308 12.464797 9.394227 8.842024 11.410132 39 H 2.663251 14.570166 11.730631 11.014707 13.110626 40 H 2.666899 13.131334 11.434322 10.253413 11.023424 41 H 4.587896 10.720732 8.992286 7.842413 8.908619 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822108 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519816 6.306837 4.943204 4.287525 0.000000 41 H 4.093582 4.774381 4.283360 4.942903 2.477055 42 H 2.681771 7.088143 8.474888 10.385146 8.891348 43 H 3.388165 6.151140 7.777211 9.899510 9.171050 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145018031 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792430126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000045 -0.000026 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1216 917. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2539 1756. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000565 -0.000000101 -0.000000185 2 9 -0.000000698 0.000000983 0.000000249 3 9 0.000000370 -0.000000322 -0.000000130 4 8 -0.000000771 -0.000000167 -0.000000155 5 1 -0.000000711 0.000000220 -0.000000036 6 7 -0.000001010 -0.000000557 -0.000000285 7 7 -0.000000283 -0.000000524 -0.000000287 8 7 -0.000000475 -0.000000624 -0.000000245 9 7 0.000000184 0.000000021 0.000000296 10 7 0.000001479 0.000000334 0.000000403 11 6 -0.000000631 -0.000000632 -0.000000308 12 6 -0.000000954 -0.000000651 -0.000000459 13 6 -0.000000232 -0.000000579 -0.000000289 14 6 -0.000000367 -0.000000362 -0.000000177 15 6 -0.000000176 0.000000542 -0.000000065 16 6 -0.000000488 0.000000362 0.000000124 17 6 -0.000000432 0.000000615 0.000000149 18 6 0.000000079 0.000000877 0.000000280 19 6 0.000000542 0.000000046 0.000000417 20 6 0.000000332 0.000000334 0.000000113 21 6 0.000000077 -0.000000062 0.000000010 22 6 -0.000000052 -0.000000173 -0.000000168 23 6 -0.000000426 0.000000135 0.000000061 24 6 0.000000068 -0.000000001 0.000000057 25 6 0.000000413 0.000000064 0.000000039 26 6 0.000000278 0.000000167 -0.000000065 27 6 0.000000576 -0.000000016 0.000000104 28 6 0.000000969 0.000000221 0.000000180 29 6 0.000001116 0.000000261 0.000000078 30 6 0.000000824 0.000000003 0.000000150 31 6 0.000001230 0.000000310 0.000000413 32 1 -0.000000555 -0.000000551 -0.000000269 33 1 -0.000001164 -0.000000590 -0.000000388 34 1 -0.000000807 0.000000416 0.000000020 35 1 0.000000114 0.000000957 0.000000322 36 1 0.000000369 -0.000000086 0.000000002 37 1 -0.000000571 0.000000047 -0.000000079 38 1 -0.000000073 0.000000067 0.000000024 39 1 0.000000421 0.000000159 0.000000175 40 1 0.000001422 0.000000251 0.000000323 41 1 0.000000908 0.000000131 0.000000186 42 1 0.000000071 -0.000000678 -0.000000245 43 1 -0.000000403 -0.000000843 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001479 RMS 0.000000482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000063 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 102 DE= 1.32D-11 DEPred=-4.78D-12 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 -1 Eigenvalues --- 0.00125 0.00374 0.00590 0.00714 0.01176 Eigenvalues --- 0.01213 0.01521 0.01608 0.01678 0.01842 Eigenvalues --- 0.01879 0.01931 0.02079 0.02114 0.02119 Eigenvalues --- 0.02121 0.02127 0.02182 0.02189 0.02218 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02305 Eigenvalues --- 0.02361 0.02402 0.02428 0.02514 0.02543 Eigenvalues --- 0.02666 0.03179 0.03664 0.04397 0.05512 Eigenvalues --- 0.05605 0.06249 0.06298 0.07025 0.07669 Eigenvalues --- 0.08074 0.08295 0.09241 0.12801 0.13388 Eigenvalues --- 0.15273 0.15746 0.15851 0.15953 0.15975 Eigenvalues --- 0.16000 0.16005 0.16012 0.16027 0.16126 Eigenvalues --- 0.16256 0.16792 0.20683 0.21633 0.22049 Eigenvalues --- 0.22751 0.22973 0.23376 0.23618 0.23870 Eigenvalues --- 0.23992 0.24423 0.24807 0.24921 0.25011 Eigenvalues --- 0.25230 0.25434 0.25857 0.26270 0.26897 Eigenvalues --- 0.27778 0.30464 0.32932 0.34171 0.34691 Eigenvalues --- 0.34939 0.35476 0.35499 0.35797 0.35873 Eigenvalues --- 0.35929 0.35932 0.35981 0.36087 0.36301 Eigenvalues --- 0.36345 0.36471 0.36936 0.38230 0.40239 Eigenvalues --- 0.40949 0.41466 0.41967 0.42587 0.42993 Eigenvalues --- 0.43878 0.44797 0.45444 0.46169 0.46376 Eigenvalues --- 0.47236 0.47287 0.47414 0.48492 0.49385 Eigenvalues --- 0.50491 0.51808 0.52319 0.52700 0.53546 Eigenvalues --- 0.53777 0.54569 0.55513 0.56812 0.60482 Eigenvalues --- 0.62565 0.68157 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.63798241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21483 0.78517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 -0.00000 0.00000 -0.00000 1.82259 R6 2.66460 0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 -0.00000 0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 -0.00000 0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 -0.00000 0.00000 -0.00000 2.03917 R27 2.63701 0.00000 -0.00000 0.00000 -0.00000 2.63701 R28 2.59119 -0.00000 0.00000 -0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.323946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763831 2 9 0 -0.197825 7.355238 1.466900 3 9 0 3.059957 10.104031 4.835244 4 8 0 2.796897 5.893055 5.092814 5 1 0 1.849052 5.717088 5.063909 6 7 0 4.816670 6.251636 1.482632 7 7 0 4.790276 8.247128 2.541871 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202913 15.904722 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716543 6.055243 2.779320 13 6 0 4.480671 7.502124 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057260 4.171783 16 6 0 1.295020 7.348530 3.271150 17 6 0 0.562168 8.047812 2.329087 18 6 0 0.533563 9.442848 2.311029 19 6 0 1.361801 10.105884 3.179705 20 6 0 2.146565 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761908 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073392 6.442489 12.155695 27 6 0 0.703921 6.924037 13.397264 28 6 0 0.521514 8.297123 13.582490 29 6 0 0.714210 9.178107 12.514748 30 6 0 1.083313 8.686672 11.277184 31 6 0 0.139712 8.798050 14.864291 32 1 0 4.938616 8.132763 0.458307 33 1 0 4.646401 5.110373 3.289491 34 1 0 1.287029 6.270079 3.235116 35 1 0 -0.182609 9.943216 1.668748 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986527 38 1 0 1.218523 5.378690 12.031849 39 1 0 0.557752 6.246524 14.225647 40 1 0 0.572838 10.238827 12.662267 41 1 0 1.235048 9.356939 10.444261 42 1 0 4.766971 8.530566 5.010633 43 1 0 5.078316 6.830242 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046353 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400648 4.152285 4.681670 7 N 6.507282 5.179979 3.420768 4.002815 4.627373 8 N 5.344462 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749925 4.191102 4.206299 10 N 9.329755 14.555596 11.566323 11.690025 11.565117 11 C 7.256454 5.059432 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833610 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013784 2.341784 3.626869 2.773536 2.486471 17 C 6.301684 1.341870 4.092409 4.156342 3.816752 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677620 3.596135 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641839 4.185422 2.858797 2.942181 23 C 1.691845 8.364769 6.607166 4.430582 4.324813 24 C 2.555267 8.506512 6.074565 4.887739 4.821973 25 C 3.985263 9.725380 7.072181 6.342841 6.253405 26 C 4.676120 10.802752 8.422727 7.290859 7.170863 27 C 6.050520 11.972162 9.432468 8.625970 8.497815 28 C 6.751803 12.173419 9.285629 9.112162 8.999175 29 C 6.299755 11.234305 8.082985 8.379394 8.293463 30 C 4.993477 9.982771 6.885827 6.999078 6.928894 31 C 8.174452 13.479085 10.526880 10.534770 10.414493 32 H 8.280928 5.291959 5.154885 5.575115 6.049170 33 H 5.090047 5.641612 5.462855 2.699117 3.367763 34 H 4.720609 2.551265 4.516955 2.423405 1.991520 35 H 8.016489 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123461 7.670593 5.202036 5.051294 38 H 4.386414 10.841169 8.804025 7.134847 7.004590 39 H 6.737409 12.829099 10.455671 9.409960 9.267427 40 H 7.130965 11.586426 8.213782 9.007152 8.933638 41 H 4.939843 9.308756 5.945545 6.563219 6.524853 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583750 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852742 17 C 4.695053 4.238148 4.371418 6.594988 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614017 19 C 5.447146 3.951739 4.421403 6.113808 12.848684 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867042 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312065 10.464108 9.485945 3.709128 4.818909 27 C 12.622411 11.674263 10.746383 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128561 10.813848 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754547 13.086031 35 H 6.217330 5.326222 5.866944 7.741628 14.255215 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180102 10.537791 9.466537 4.064179 5.617172 39 H 13.435879 12.586791 11.608303 5.807404 3.477006 40 H 12.605239 11.143431 10.553885 4.837748 3.484087 41 H 10.138131 8.736079 8.110929 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255587 5.675863 4.728207 5.817856 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998138 26 C 11.466133 10.066723 8.153645 7.278970 8.208656 27 C 12.719257 11.384053 9.385839 8.532780 9.397471 28 C 12.954594 11.803930 9.644329 8.811686 9.543391 29 C 11.970555 10.979504 8.725729 7.905503 8.529462 30 C 10.633695 9.609291 7.388172 6.536249 7.203785 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775502 38 H 11.460885 9.914796 8.191432 7.325392 8.349450 39 H 13.600379 12.179924 10.264084 9.420152 10.329764 40 H 12.338909 11.504143 9.175764 8.395572 8.896441 41 H 9.903622 9.042860 6.749705 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366141 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404381 7.597887 8.193761 7.742208 6.632963 24 C 6.512290 7.602093 7.967304 7.351426 6.275397 25 C 7.810479 8.811150 9.054551 8.380774 7.380131 26 C 8.933373 9.969986 10.305872 9.699073 8.690955 27 C 10.152229 11.125983 11.370050 10.721728 9.768523 28 C 10.383730 11.256237 11.329548 10.592243 9.718110 29 C 9.440804 10.249310 10.208751 9.403359 8.569495 30 C 8.119853 8.985998 9.014763 8.225623 7.324369 31 C 11.740390 12.564739 12.575980 11.820892 10.998221 32 H 4.669358 4.760287 4.955138 4.908443 4.749285 33 H 4.030067 5.121707 6.053360 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255205 8.452216 9.126565 8.746874 7.656165 38 H 8.979753 10.084572 10.558451 10.036301 8.987209 39 H 11.034445 12.032157 12.335931 11.728341 10.764689 40 H 9.852331 10.562919 10.381871 9.516255 8.771439 41 H 7.449216 8.247583 8.163879 7.304160 6.439722 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444445 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214306 6.551386 7.915670 35 H 6.000130 7.045747 9.116608 8.856420 9.879504 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641832 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324619 5.508317 6.828128 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817805 11.498621 33 H 9.651451 10.999982 11.537586 10.821920 9.449273 34 H 8.924802 10.199849 10.571805 9.741474 8.399779 35 H 11.126935 12.143289 12.047516 10.909876 9.772589 36 H 6.239837 7.305651 7.291440 6.199181 4.905414 37 H 2.879744 4.209580 5.252776 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309904 9.456473 9.568444 8.553123 7.270720 43 H 7.830571 9.082663 9.447205 8.639383 7.314576 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249062 5.565056 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505905 5.824227 37 H 6.583624 10.697561 7.382785 6.956957 10.032737 38 H 4.569308 12.464786 9.394210 8.842047 11.410168 39 H 2.663251 14.570159 11.730619 11.014726 13.110659 40 H 2.666899 13.131343 11.434330 10.253400 11.023409 41 H 4.587896 10.720741 8.992296 7.842396 8.908597 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212047 0.000000 39 H 8.304559 4.654841 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093592 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474862 10.385127 8.891367 43 H 3.388164 6.151138 7.777178 9.899486 9.171070 41 42 43 41 H 0.000000 42 H 6.533122 0.000000 43 H 6.798385 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371198 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144622645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792034714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 473. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1197 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 473. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2471 2413. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000060 -0.000000077 2 9 -0.000000660 0.000000984 0.000000279 3 9 0.000000655 -0.000000092 0.000000111 4 8 -0.000000697 -0.000000079 -0.000000150 5 1 -0.000000817 0.000000162 -0.000000053 6 7 -0.000001008 -0.000000570 -0.000000391 7 7 -0.000000295 -0.000000634 -0.000000247 8 7 -0.000000501 -0.000000609 -0.000000314 9 7 0.000000251 0.000000004 -0.000000018 10 7 0.000001516 0.000000291 0.000000292 11 6 -0.000000613 -0.000000572 -0.000000299 12 6 -0.000000939 -0.000000571 -0.000000326 13 6 -0.000000277 -0.000000637 -0.000000269 14 6 -0.000000246 -0.000000132 -0.000000130 15 6 -0.000000139 -0.000000027 0.000000082 16 6 -0.000000511 0.000000449 0.000000041 17 6 -0.000000342 0.000000782 0.000000220 18 6 0.000000053 0.000000656 0.000000281 19 6 0.000000247 0.000000454 0.000000085 20 6 0.000000165 0.000000089 0.000000028 21 6 0.000000017 -0.000000151 -0.000000061 22 6 -0.000000088 -0.000000053 0.000000028 23 6 -0.000000359 -0.000000021 -0.000000075 24 6 0.000000100 0.000000015 -0.000000029 25 6 0.000000376 0.000000079 0.000000114 26 6 0.000000224 0.000000083 0.000000092 27 6 0.000000516 0.000000136 0.000000123 28 6 0.000000974 0.000000170 0.000000195 29 6 0.000001125 0.000000213 0.000000236 30 6 0.000000836 0.000000157 0.000000154 31 6 0.000001234 0.000000298 0.000000371 32 1 -0.000000556 -0.000000559 -0.000000291 33 1 -0.000001167 -0.000000608 -0.000000389 34 1 -0.000000815 0.000000445 0.000000048 35 1 0.000000160 0.000000940 0.000000402 36 1 0.000000363 -0.000000130 0.000000007 37 1 -0.000000564 0.000000047 -0.000000072 38 1 -0.000000117 0.000000059 0.000000001 39 1 0.000000395 0.000000163 0.000000118 40 1 0.000001468 0.000000238 0.000000305 41 1 0.000000952 0.000000128 0.000000183 42 1 0.000000080 -0.000000709 -0.000000246 43 1 -0.000000395 -0.000000827 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001516 RMS 0.000000476 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 0.000000027 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 103 DE= -1.32D-11 DEPred=-2.32D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 -1 Eigenvalues --- 0.00072 0.00412 0.00591 0.00731 0.01177 Eigenvalues --- 0.01215 0.01525 0.01612 0.01679 0.01842 Eigenvalues --- 0.01879 0.01938 0.02080 0.02118 0.02121 Eigenvalues --- 0.02126 0.02135 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02423 0.02430 0.02515 0.02543 Eigenvalues --- 0.02677 0.03180 0.03673 0.04441 0.05514 Eigenvalues --- 0.05610 0.06292 0.06374 0.07064 0.07689 Eigenvalues --- 0.08082 0.08290 0.09240 0.12810 0.13396 Eigenvalues --- 0.15333 0.15752 0.15855 0.15964 0.15982 Eigenvalues --- 0.16000 0.16005 0.16013 0.16032 0.16125 Eigenvalues --- 0.16325 0.16822 0.20764 0.21723 0.22053 Eigenvalues --- 0.22761 0.22974 0.23400 0.23622 0.23870 Eigenvalues --- 0.24001 0.24436 0.24809 0.24920 0.25012 Eigenvalues --- 0.25239 0.25450 0.25861 0.26298 0.26947 Eigenvalues --- 0.27780 0.30562 0.32930 0.34193 0.34731 Eigenvalues --- 0.34941 0.35480 0.35501 0.35798 0.35873 Eigenvalues --- 0.35929 0.35945 0.35981 0.36089 0.36304 Eigenvalues --- 0.36351 0.36477 0.36987 0.38254 0.40287 Eigenvalues --- 0.41007 0.41466 0.41993 0.42600 0.42999 Eigenvalues --- 0.43931 0.44840 0.45461 0.46169 0.46379 Eigenvalues --- 0.47238 0.47305 0.47422 0.48532 0.49428 Eigenvalues --- 0.50485 0.51823 0.52339 0.52706 0.53593 Eigenvalues --- 0.53789 0.54573 0.55507 0.56814 0.60496 Eigenvalues --- 0.62541 0.68255 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.08689280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69703 0.30297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 -0.00000 0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 -0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 -0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.512949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229532 5.328495 7.763832 2 9 0 -0.197827 7.355232 1.466902 3 9 0 3.059954 10.104032 4.835243 4 8 0 2.796901 5.893055 5.092815 5 1 0 1.849056 5.717086 5.063910 6 7 0 4.816671 6.251638 1.482632 7 7 0 4.790274 8.247131 2.541870 8 7 0 4.713039 7.232803 3.431502 9 7 0 1.925695 7.700852 8.772245 10 7 0 -0.170288 9.202915 15.904721 11 6 0 4.854873 7.605713 1.393746 12 6 0 4.716546 6.055246 2.779319 13 6 0 4.480672 7.502127 4.824285 14 6 0 2.996154 7.285831 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348527 3.271152 17 6 0 0.562166 8.047807 2.329089 18 6 0 0.533558 9.442844 2.311031 19 6 0 1.361796 10.105881 3.179706 20 6 0 2.146562 9.442787 4.069954 21 6 0 2.645194 7.810112 6.511781 22 6 0 2.261037 7.093777 7.631286 23 6 0 1.761911 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073378 6.442488 12.155691 27 6 0 0.703908 6.924036 13.397260 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714223 9.178109 12.514750 30 6 0 1.083325 8.686674 11.277187 31 6 0 0.139712 8.798051 14.864291 32 1 0 4.938614 8.132766 0.458306 33 1 0 4.646405 5.110376 3.289490 34 1 0 1.287030 6.270075 3.235117 35 1 0 -0.182616 9.943210 1.668751 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578541 4.616984 9.986527 38 1 0 1.218498 5.378688 12.031844 39 1 0 0.557728 6.246522 14.225641 40 1 0 0.572861 10.238830 12.662272 41 1 0 1.235071 9.356941 10.444266 42 1 0 4.766971 8.530569 5.010632 43 1 0 5.078318 6.830246 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663214 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681671 7 N 6.507283 5.179980 3.420767 4.002815 4.627373 8 N 5.344463 5.290676 3.598214 2.868182 3.628299 9 N 2.595630 7.615565 4.749926 4.191102 4.206299 10 N 9.329755 14.555593 11.566322 11.690026 11.565117 11 C 7.256455 5.059433 4.615976 4.566350 5.106070 12 C 5.617720 5.250092 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596135 2.371612 4.844317 4.800955 20 C 5.529830 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641837 4.185422 2.858797 2.942181 23 C 1.691845 8.364767 6.607166 4.430582 4.324812 24 C 2.555267 8.506509 6.074565 4.887739 4.821972 25 C 3.985263 9.725377 7.072181 6.342841 6.253404 26 C 4.676120 10.802744 8.422728 7.290859 7.170861 27 C 6.050520 11.972155 9.432468 8.625970 8.497813 28 C 6.751803 12.173416 9.285629 9.112162 8.999175 29 C 6.299755 11.234307 8.082983 8.379395 8.293464 30 C 4.993477 9.982773 6.885826 6.999079 6.928896 31 C 8.174453 13.479083 10.526879 10.534771 10.414493 32 H 8.280929 5.291961 5.154885 5.575115 6.049171 33 H 5.090048 5.641613 5.462855 2.699117 3.367763 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123459 7.670593 5.202036 5.051293 38 H 4.386414 10.841157 8.804027 7.134848 7.004585 39 H 6.737409 12.829089 10.455672 9.409960 9.267424 40 H 7.130965 11.586431 8.213780 9.007152 8.933641 41 H 4.939843 9.308764 5.945543 6.563219 6.524856 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420807 1.437490 4.706780 12.136728 14 C 4.254357 3.336907 2.455431 3.765438 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852741 17 C 4.695054 4.238149 4.371418 6.594986 13.644359 18 C 5.405099 4.427487 4.858786 6.835193 13.614014 19 C 5.447147 3.951740 4.421404 6.113806 12.848682 20 C 4.899709 3.279306 3.446514 5.019427 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503553 7.972650 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034090 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374863 26 C 11.312067 10.464111 9.485948 3.709129 4.818909 27 C 12.622413 11.674265 10.746386 4.846336 3.499267 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128560 10.813846 10.113365 4.201940 3.503552 30 C 10.761068 9.499496 8.766033 2.820667 4.822046 31 C 14.402325 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940801 4.081919 3.564120 5.754545 13.086030 35 H 6.217331 5.326223 5.866944 7.741626 14.255211 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180106 10.537796 9.466543 4.064180 5.617172 39 H 13.435882 12.586794 11.608308 5.807404 3.477006 40 H 12.605236 11.143427 10.553881 4.837748 3.484087 41 H 10.138129 8.736075 8.110924 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675864 4.728207 5.817855 24 C 8.984566 7.655017 5.721407 4.781719 5.731444 25 C 10.335470 9.078752 7.037485 6.144286 6.998137 26 C 11.466135 10.066726 8.153650 7.278971 8.208653 27 C 12.719259 11.384056 9.385842 8.532781 9.397468 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970553 10.979503 8.725727 7.905502 8.529463 30 C 10.633694 9.609290 7.388170 6.536249 7.203786 31 C 14.321661 13.210485 11.014766 10.203594 10.893973 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773958 2.785537 2.171339 35 H 5.560198 6.352276 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991215 6.587500 5.672426 6.775501 38 H 11.460889 9.914801 8.191439 7.325393 8.349447 39 H 13.600382 12.179928 10.264089 9.420153 10.329761 40 H 12.338906 11.504141 9.175760 8.395571 8.896442 41 H 9.903619 9.042857 6.749699 5.919389 6.462399 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366141 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473126 5.648861 6.066911 5.449584 4.267791 23 C 6.404380 7.597885 8.193759 7.742207 6.632963 24 C 6.512289 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811147 9.054548 8.380771 7.380130 26 C 8.933368 9.969980 10.305866 9.699069 8.690953 27 C 10.152225 11.125977 11.370043 10.721724 9.768520 28 C 10.383729 11.256235 11.329545 10.592241 9.718109 29 C 9.440806 10.249312 10.208752 9.403359 8.569494 30 C 8.119855 8.986000 9.014765 8.225624 7.324369 31 C 11.740388 12.564736 12.575977 11.820889 10.998219 32 H 4.669359 4.760288 4.955140 4.908444 4.749285 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255204 8.452214 9.126563 8.746872 7.656165 38 H 8.979746 10.084563 10.558442 10.036295 8.987207 39 H 11.034439 12.032148 12.335923 11.728335 10.764687 40 H 9.852335 10.562924 10.381875 9.516257 8.771439 41 H 7.449220 8.247589 8.163884 7.304163 6.439723 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778605 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751313 7.325951 8.775357 34 H 3.866891 4.577497 6.214304 6.551384 7.915668 35 H 6.000129 7.045746 9.116605 8.856417 9.879500 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198256 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580118 5.324621 5.508319 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434867 13.667857 13.848537 12.817803 11.498619 33 H 9.651454 10.999985 11.537587 10.821919 9.449272 34 H 8.924797 10.199845 10.571804 9.741476 8.399781 35 H 11.126927 12.143281 12.047513 10.909877 9.772591 36 H 6.239838 7.305652 7.291440 6.199179 4.905413 37 H 2.879744 4.209581 5.252777 5.286097 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309908 9.456477 9.568445 8.553120 7.270716 43 H 7.830577 9.082669 9.447206 8.639380 7.314573 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955947 4.951198 3.554330 0.000000 35 H 13.249059 5.565058 7.021576 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824227 37 H 6.583625 10.697561 7.382786 6.956955 10.032734 38 H 4.569308 12.464790 9.394215 8.842039 11.410157 39 H 2.663251 14.570161 11.730623 11.014720 13.110648 40 H 2.666899 13.131340 11.434327 10.253404 11.023413 41 H 4.587896 10.720738 8.992293 7.842401 8.908603 42 H 10.889337 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592992 2.212045 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519821 6.306833 4.943204 4.287525 0.000000 41 H 4.093589 4.774378 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474870 10.385133 8.891361 43 H 3.388165 6.151139 7.777188 9.899494 9.171064 41 42 43 41 H 0.000000 42 H 6.533114 0.000000 43 H 6.798377 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144618125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792030204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2796 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2710 1645. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000599 -0.000000039 -0.000000106 2 9 -0.000000699 0.000000953 0.000000231 3 9 0.000000520 -0.000000199 0.000000001 4 8 -0.000000759 -0.000000121 -0.000000143 5 1 -0.000000744 0.000000189 -0.000000050 6 7 -0.000001025 -0.000000571 -0.000000348 7 7 -0.000000279 -0.000000598 -0.000000260 8 7 -0.000000506 -0.000000631 -0.000000304 9 7 0.000000252 -0.000000056 0.000000019 10 7 0.000001501 0.000000310 0.000000341 11 6 -0.000000613 -0.000000581 -0.000000303 12 6 -0.000000924 -0.000000604 -0.000000358 13 6 -0.000000250 -0.000000607 -0.000000249 14 6 -0.000000320 -0.000000194 -0.000000067 15 6 -0.000000145 0.000000175 0.000000040 16 6 -0.000000464 0.000000426 0.000000104 17 6 -0.000000393 0.000000641 0.000000195 18 6 0.000000012 0.000000666 0.000000214 19 6 0.000000411 0.000000574 0.000000263 20 6 0.000000291 0.000000074 0.000000121 21 6 0.000000006 -0.000000134 0.000000014 22 6 -0.000000055 -0.000000032 -0.000000082 23 6 -0.000000363 0.000000016 -0.000000064 24 6 0.000000087 0.000000066 0.000000010 25 6 0.000000382 0.000000093 0.000000091 26 6 0.000000236 0.000000107 0.000000075 27 6 0.000000517 0.000000204 0.000000151 28 6 0.000000962 0.000000211 0.000000223 29 6 0.000001106 0.000000158 0.000000267 30 6 0.000000818 0.000000132 0.000000191 31 6 0.000001288 0.000000225 0.000000195 32 1 -0.000000556 -0.000000554 -0.000000290 33 1 -0.000001166 -0.000000589 -0.000000394 34 1 -0.000000817 0.000000436 0.000000035 35 1 0.000000111 0.000000978 0.000000343 36 1 0.000000369 -0.000000176 -0.000000007 37 1 -0.000000568 0.000000041 -0.000000068 38 1 -0.000000099 0.000000057 0.000000006 39 1 0.000000415 0.000000169 0.000000106 40 1 0.000001457 0.000000206 0.000000293 41 1 0.000000933 0.000000118 0.000000190 42 1 0.000000074 -0.000000720 -0.000000255 43 1 -0.000000405 -0.000000818 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000475 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 0.000000020 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 17 104 DE= 1.14D-11 DEPred=-3.51D-12 R=-3.24D+00 Trust test=-3.24D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 1 Eigenvalues --- 0.00095 0.00379 0.00591 0.00724 0.01175 Eigenvalues --- 0.01212 0.01523 0.01609 0.01679 0.01842 Eigenvalues --- 0.01879 0.01932 0.02079 0.02114 0.02121 Eigenvalues --- 0.02121 0.02127 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02305 Eigenvalues --- 0.02363 0.02409 0.02428 0.02514 0.02543 Eigenvalues --- 0.02666 0.03180 0.03670 0.04422 0.05514 Eigenvalues --- 0.05611 0.06265 0.06338 0.07046 0.07670 Eigenvalues --- 0.08077 0.08295 0.09240 0.12805 0.13374 Eigenvalues --- 0.15297 0.15748 0.15852 0.15954 0.15977 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16124 Eigenvalues --- 0.16263 0.16801 0.20713 0.21685 0.22050 Eigenvalues --- 0.22752 0.22974 0.23382 0.23621 0.23871 Eigenvalues --- 0.23993 0.24430 0.24807 0.24921 0.25012 Eigenvalues --- 0.25231 0.25438 0.25858 0.26291 0.26951 Eigenvalues --- 0.27776 0.30512 0.32923 0.34189 0.34675 Eigenvalues --- 0.34939 0.35474 0.35502 0.35798 0.35873 Eigenvalues --- 0.35929 0.35935 0.35979 0.36088 0.36302 Eigenvalues --- 0.36356 0.36476 0.36966 0.38166 0.40319 Eigenvalues --- 0.40968 0.41464 0.41982 0.42574 0.42991 Eigenvalues --- 0.43868 0.44820 0.45463 0.46169 0.46384 Eigenvalues --- 0.47237 0.47287 0.47422 0.48508 0.49424 Eigenvalues --- 0.50431 0.51829 0.52342 0.52706 0.53537 Eigenvalues --- 0.53784 0.54560 0.55487 0.56812 0.60494 Eigenvalues --- 0.62542 0.68159 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.75436440D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.52616022D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 -0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 -0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 -0.00000 0.00000 -0.00000 -0.00000 0.00419 D9 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D10 -0.01344 0.00000 0.00000 0.00000 0.00000 -0.01344 D11 3.12943 -0.00000 0.00000 0.00000 0.00000 3.12943 D12 -0.01462 0.00000 0.00000 0.00000 0.00000 -0.01462 D13 -3.02474 0.00000 0.00000 0.00000 0.00000 -3.02474 D14 0.00647 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D15 -3.12830 -0.00000 0.00000 -0.00000 -0.00000 -3.12830 D16 0.01861 -0.00000 0.00000 -0.00000 -0.00000 0.01861 D17 -3.12419 -0.00000 0.00000 -0.00000 -0.00000 -3.12419 D18 3.01355 -0.00000 0.00000 -0.00000 -0.00000 3.01355 D19 -0.12926 0.00000 0.00000 -0.00000 -0.00000 -0.12926 D20 1.73793 0.00000 0.00000 0.00000 0.00000 1.73793 D21 -0.36814 0.00000 0.00000 0.00000 0.00000 -0.36814 D22 -2.46107 0.00000 0.00000 0.00000 0.00000 -2.46107 D23 -1.24345 0.00000 0.00000 0.00000 0.00000 -1.24345 D24 2.93367 -0.00000 0.00000 0.00000 0.00000 2.93367 D25 0.84073 0.00000 0.00000 0.00000 0.00000 0.84073 D26 0.00831 0.00000 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-3.13457 D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96019 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05520 0.00000 0.00000 0.00002 0.00002 -3.05518 D80 0.08596 0.00000 0.00000 0.00002 0.00002 0.08598 D81 0.09918 0.00000 0.00000 0.00002 0.00002 0.09921 D82 -3.04284 0.00000 0.00000 0.00002 0.00002 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-1.198175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229524 5.328495 7.763831 2 9 0 -0.197824 7.355243 1.466897 3 9 0 3.059959 10.104031 4.835245 4 8 0 2.796894 5.893055 5.092814 5 1 0 1.849048 5.717089 5.063908 6 7 0 4.816669 6.251633 1.482633 7 7 0 4.790277 8.247126 2.541872 8 7 0 4.713038 7.232797 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202912 15.904723 11 6 0 4.854875 7.605708 1.393748 12 6 0 4.716542 6.055241 2.779321 13 6 0 4.480670 7.502122 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057261 4.171783 16 6 0 1.295020 7.348532 3.271149 17 6 0 0.562170 8.047815 2.329085 18 6 0 0.533567 9.442852 2.311027 19 6 0 1.361805 10.105886 3.179704 20 6 0 2.146567 9.442789 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261033 7.093778 7.631286 23 6 0 1.761905 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081500 26 6 0 1.073403 6.442489 12.155697 27 6 0 0.703933 6.924037 13.397267 28 6 0 0.521515 8.297122 13.582490 29 6 0 0.714200 9.178106 12.514746 30 6 0 1.083302 8.686672 11.277182 31 6 0 0.139714 8.798048 14.864292 32 1 0 4.938619 8.132761 0.458308 33 1 0 4.646398 5.110371 3.289492 34 1 0 1.287027 6.270081 3.235114 35 1 0 -0.182604 9.943220 1.668745 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578532 4.616985 9.986526 38 1 0 1.218543 5.378692 12.031854 39 1 0 0.557773 6.246525 14.225652 40 1 0 0.572819 10.238825 12.662264 41 1 0 1.235029 9.356937 10.444257 42 1 0 4.766971 8.530563 5.010634 43 1 0 5.078314 6.830239 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134525 5.400649 4.152286 4.681671 7 N 6.507282 5.179979 3.420769 4.002815 4.627373 8 N 5.344461 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206300 10 N 9.329755 14.555599 11.566323 11.690025 11.565117 11 C 7.256454 5.059432 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038271 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185421 2.858797 2.942182 23 C 1.691845 8.364771 6.607165 4.430582 4.324813 24 C 2.555267 8.506514 6.074564 4.887739 4.821973 25 C 3.985263 9.725383 7.072181 6.342840 6.253405 26 C 4.676119 10.802759 8.422726 7.290859 7.170865 27 C 6.050519 11.972169 9.432467 8.625969 8.497816 28 C 6.751803 12.173422 9.285629 9.112162 8.999175 29 C 6.299755 11.234304 8.082986 8.379394 8.293462 30 C 4.993477 9.982769 6.885828 6.999078 6.928893 31 C 8.174452 13.479089 10.526880 10.534770 10.414493 32 H 8.280928 5.291959 5.154886 5.575115 6.049171 33 H 5.090046 5.641612 5.462855 2.699117 3.367763 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016490 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123463 7.670593 5.202036 5.051294 38 H 4.386414 10.841179 8.804023 7.134847 7.004593 39 H 6.737408 12.829109 10.455670 9.409960 9.267430 40 H 7.130964 11.586422 8.213784 9.007152 8.933637 41 H 4.939843 9.308751 5.945547 6.563219 6.524850 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439291 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617140 12.003304 16 C 4.099267 3.681866 3.423735 5.548327 12.852744 17 C 4.695052 4.238148 4.371417 6.594989 13.644364 18 C 5.405097 4.427486 4.858785 6.835196 13.614020 19 C 5.447146 3.951739 4.421403 6.113809 12.848687 20 C 4.899709 3.279306 3.446514 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842958 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312063 10.464106 9.485942 3.709128 4.818909 27 C 12.622409 11.674261 10.746381 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766037 2.820669 4.822046 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940800 4.081918 3.564119 5.754548 13.086033 35 H 6.217329 5.326221 5.866943 7.741630 14.255220 36 H 6.175047 4.658260 4.147243 2.549403 9.696140 37 H 9.245204 8.883473 7.722430 3.332453 7.688572 38 H 11.180098 10.537787 9.466532 4.064178 5.617172 39 H 13.435876 12.586787 11.608299 5.807403 3.477006 40 H 12.605241 11.143435 10.553888 4.837749 3.484087 41 H 10.138134 8.736083 8.110932 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670598 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415612 4.629457 4.677441 3.829810 2.393157 18 C 4.784370 5.403007 5.065820 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721405 4.781718 5.731446 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466131 10.066721 8.153642 7.278970 8.208658 27 C 12.719255 11.384051 9.385836 8.532780 9.397473 28 C 12.954594 11.803929 9.644328 8.811686 9.543392 29 C 11.970556 10.979505 8.725731 7.905503 8.529463 30 C 10.633697 9.609292 7.388174 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203594 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231320 3.466334 3.773957 2.785536 2.171339 35 H 5.560196 6.352274 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775503 38 H 11.460882 9.914791 8.191426 7.325390 8.349452 39 H 13.600376 12.179920 10.264079 9.420152 10.329767 40 H 12.338912 11.504146 9.175768 8.395574 8.896440 41 H 9.903625 9.042863 6.749710 5.919391 6.462396 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371202 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678720 4.977060 4.245043 2.979393 22 C 4.473128 5.648863 6.066914 5.449586 4.267792 23 C 6.404383 7.597889 8.193763 7.742210 6.632964 24 C 6.512292 7.602095 7.967306 7.351427 6.275398 25 C 7.810480 8.811152 9.054554 8.380776 7.380132 26 C 8.933377 9.969992 10.305878 9.699077 8.690957 27 C 10.152233 11.125988 11.370055 10.721732 9.768525 28 C 10.383732 11.256240 11.329551 10.592246 9.718112 29 C 9.440804 10.249310 10.208751 9.403360 8.569495 30 C 8.119853 8.985997 9.014763 8.225623 7.324369 31 C 11.740392 12.564742 12.575983 11.820894 10.998222 32 H 4.669358 4.760287 4.955137 4.908443 4.749285 33 H 4.030067 5.121707 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855439 3.892404 2.678684 37 H 7.255206 8.452218 9.126567 8.746875 7.656166 38 H 8.979759 10.084581 10.558459 10.036306 8.987211 39 H 11.034451 12.032164 12.335939 11.728346 10.764692 40 H 9.852330 10.562917 10.381869 9.516255 8.771439 41 H 7.449212 8.247578 8.163875 7.304157 6.439721 42 H 4.059243 5.010400 5.103122 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414447 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751311 7.325949 8.775355 34 H 3.866892 4.577498 6.214307 6.551387 7.915671 35 H 6.000131 7.045749 9.116611 8.856423 9.879507 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198253 4.836663 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168640 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900243 6.114630 5.922913 7.112999 43 H 2.834315 3.580116 5.324617 5.508315 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667854 13.848537 12.817806 11.498622 33 H 9.651448 10.999979 11.537585 10.821921 9.449274 34 H 8.924806 10.199853 10.571807 9.741474 8.399778 35 H 11.126942 12.143296 12.047521 10.909876 9.772589 36 H 6.239836 7.305650 7.291440 6.199182 4.905415 37 H 2.879744 4.209580 5.252775 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309899 9.456469 9.568443 8.553126 7.270723 43 H 7.830565 9.082658 9.447203 8.639385 7.314578 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955950 4.951197 3.554329 0.000000 35 H 13.249067 5.565055 7.021575 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697560 7.382784 6.956958 10.032739 38 H 4.569308 12.464783 9.394205 8.842053 11.410178 39 H 2.663251 14.570157 11.730615 11.014731 13.110669 40 H 2.666898 13.131346 11.434332 10.253398 11.023407 41 H 4.587896 10.720744 8.992298 7.842393 8.908592 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519825 6.306830 4.943204 4.287525 0.000000 41 H 4.093594 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474855 10.385121 8.891372 43 H 3.388164 6.151136 7.777168 9.899478 9.171074 41 42 43 41 H 0.000000 42 H 6.533128 0.000000 43 H 6.798391 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144538918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791950981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 991. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2470 1723. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000603 -0.000000062 -0.000000100 2 9 -0.000000673 0.000000974 0.000000261 3 9 0.000000547 -0.000000165 0.000000017 4 8 -0.000000683 -0.000000094 -0.000000150 5 1 -0.000000821 0.000000169 -0.000000055 6 7 -0.000001012 -0.000000563 -0.000000369 7 7 -0.000000299 -0.000000622 -0.000000271 8 7 -0.000000495 -0.000000628 -0.000000313 9 7 0.000000245 -0.000000001 -0.000000013 10 7 0.000001506 0.000000305 0.000000324 11 6 -0.000000609 -0.000000563 -0.000000298 12 6 -0.000000940 -0.000000585 -0.000000340 13 6 -0.000000272 -0.000000625 -0.000000260 14 6 -0.000000235 -0.000000141 -0.000000119 15 6 -0.000000186 0.000000078 0.000000040 16 6 -0.000000485 0.000000450 0.000000079 17 6 -0.000000349 0.000000720 0.000000212 18 6 0.000000082 0.000000722 0.000000298 19 6 0.000000301 0.000000388 0.000000150 20 6 0.000000233 0.000000153 0.000000075 21 6 0.000000018 -0.000000126 -0.000000102 22 6 -0.000000087 -0.000000060 0.000000025 23 6 -0.000000355 -0.000000004 -0.000000058 24 6 0.000000082 0.000000004 0.000000047 25 6 0.000000379 0.000000090 0.000000088 26 6 0.000000231 0.000000081 0.000000083 27 6 0.000000519 0.000000143 0.000000127 28 6 0.000000966 0.000000195 0.000000214 29 6 0.000001123 0.000000203 0.000000232 30 6 0.000000833 0.000000149 0.000000165 31 6 0.000001253 0.000000270 0.000000312 32 1 -0.000000556 -0.000000563 -0.000000287 33 1 -0.000001167 -0.000000602 -0.000000388 34 1 -0.000000820 0.000000433 0.000000042 35 1 0.000000143 0.000000950 0.000000390 36 1 0.000000368 -0.000000138 0.000000009 37 1 -0.000000563 0.000000038 -0.000000071 38 1 -0.000000114 0.000000058 0.000000006 39 1 0.000000403 0.000000155 0.000000119 40 1 0.000001462 0.000000236 0.000000298 41 1 0.000000944 0.000000128 0.000000184 42 1 0.000000078 -0.000000721 -0.000000247 43 1 -0.000000391 -0.000000831 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000475 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 0.000000014 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 17 105 DE= -1.64D-11 DEPred=-1.20D-12 R= 1.37D+01 Trust test= 1.37D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 Eigenvalues --- 0.00083 0.00400 0.00591 0.00728 0.01176 Eigenvalues --- 0.01214 0.01523 0.01610 0.01680 0.01842 Eigenvalues --- 0.01879 0.01932 0.02079 0.02117 0.02121 Eigenvalues --- 0.02125 0.02129 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02414 0.02428 0.02515 0.02543 Eigenvalues --- 0.02670 0.03181 0.03675 0.04428 0.05514 Eigenvalues --- 0.05614 0.06279 0.06356 0.07054 0.07674 Eigenvalues --- 0.08080 0.08296 0.09240 0.12807 0.13383 Eigenvalues --- 0.15309 0.15748 0.15857 0.15960 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16030 0.16124 Eigenvalues --- 0.16288 0.16808 0.20741 0.21712 0.22053 Eigenvalues --- 0.22754 0.22975 0.23389 0.23620 0.23874 Eigenvalues --- 0.24000 0.24433 0.24808 0.24921 0.25012 Eigenvalues --- 0.25232 0.25444 0.25860 0.26291 0.26985 Eigenvalues --- 0.27774 0.30542 0.32916 0.34188 0.34695 Eigenvalues --- 0.34940 0.35469 0.35501 0.35798 0.35873 Eigenvalues --- 0.35929 0.35940 0.35979 0.36088 0.36302 Eigenvalues --- 0.36362 0.36478 0.36984 0.38156 0.40327 Eigenvalues --- 0.40967 0.41467 0.41987 0.42583 0.42994 Eigenvalues --- 0.43890 0.44799 0.45470 0.46168 0.46375 Eigenvalues --- 0.47238 0.47301 0.47427 0.48542 0.49439 Eigenvalues --- 0.50404 0.51845 0.52333 0.52705 0.53561 Eigenvalues --- 0.53796 0.54556 0.55487 0.56813 0.60488 Eigenvalues --- 0.62531 0.68212 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.15062951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.34569778D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 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2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 -0.00000 0.00000 -0.00001 -0.00001 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05518 -0.00000 0.00000 -0.00005 -0.00005 -3.05523 D80 0.08598 -0.00000 0.00000 -0.00005 -0.00005 0.08593 D81 0.09921 -0.00000 0.00000 -0.00005 -0.00005 0.09916 D82 -3.04282 -0.00000 0.00000 -0.00005 -0.00005 -3.04287 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01111 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.135676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229540 5.328495 7.763833 2 9 0 -0.197830 7.355221 1.466907 3 9 0 3.059946 10.104033 4.835242 4 8 0 2.796908 5.893055 5.092816 5 1 0 1.849064 5.717083 5.063911 6 7 0 4.816674 6.251643 1.482631 7 7 0 4.790272 8.247137 2.541868 8 7 0 4.713040 7.232808 3.431500 9 7 0 1.925696 7.700852 8.772244 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605719 1.393744 12 6 0 4.716550 6.055251 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186105 15 6 0 2.089118 8.057256 4.171785 16 6 0 1.295019 7.348521 3.271154 17 6 0 0.562162 8.047799 2.329092 18 6 0 0.533549 9.442835 2.311034 19 6 0 1.361786 10.105876 3.179708 20 6 0 2.146556 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631287 23 6 0 1.761918 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073352 6.442485 12.155685 27 6 0 0.703881 6.924034 13.397253 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714248 9.178112 12.514756 30 6 0 1.083351 8.686676 11.277192 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938610 8.132771 0.458304 33 1 0 4.646413 5.110381 3.289490 34 1 0 1.287034 6.270070 3.235120 35 1 0 -0.182628 9.943198 1.668755 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578553 4.616984 9.986529 38 1 0 1.218450 5.378683 12.031832 39 1 0 0.557681 6.246519 14.225629 40 1 0 0.572905 10.238835 12.662282 41 1 0 1.235116 9.356945 10.444276 42 1 0 4.766969 8.530575 5.010630 43 1 0 5.078322 6.830253 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046349 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400648 4.152286 4.681671 7 N 6.507283 5.179982 3.420767 4.002815 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615562 4.749925 4.191102 4.206298 10 N 9.329756 14.555589 11.566321 11.690026 11.565117 11 C 7.256456 5.059436 4.615976 4.566351 5.106070 12 C 5.617721 5.250092 4.833610 3.010582 3.681875 13 C 4.293396 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038267 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364763 6.607166 4.430582 4.324812 24 C 2.555267 8.506506 6.074565 4.887740 4.821972 25 C 3.985263 9.725373 7.072181 6.342841 6.253404 26 C 4.676120 10.802729 8.422729 7.290859 7.170856 27 C 6.050520 11.972141 9.432469 8.625970 8.497809 28 C 6.751804 12.173411 9.285628 9.112162 8.999175 29 C 6.299756 11.234313 8.082980 8.379395 8.293468 30 C 4.993478 9.982780 6.885823 6.999079 6.928900 31 C 8.174453 13.479078 10.526878 10.534771 10.414493 32 H 8.280929 5.291964 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123456 7.670593 5.202036 5.051293 38 H 4.386415 10.841135 8.804030 7.134848 7.004578 39 H 6.737409 12.829069 10.455674 9.409960 9.267418 40 H 7.130965 11.586444 8.213775 9.007153 8.933647 41 H 4.939844 9.308781 5.945538 6.563220 6.524864 42 H 4.926661 6.211978 2.328187 3.293085 4.053733 43 H 3.972477 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003300 16 C 4.099270 3.681869 3.423736 5.548323 12.852738 17 C 4.695055 4.238150 4.371419 6.594983 13.644355 18 C 5.405101 4.427489 4.858787 6.835189 13.614008 19 C 5.447149 3.951741 4.421405 6.113804 12.848677 20 C 4.899710 3.279307 3.446514 5.019426 12.061798 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503553 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312071 10.464116 9.485954 3.709130 4.818909 27 C 12.622417 11.674269 10.746391 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499492 8.766029 2.820666 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081920 3.564120 5.754544 13.086028 35 H 6.217334 5.326226 5.866946 7.741622 14.255204 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180113 10.537806 9.466554 4.064182 5.617171 39 H 13.435887 12.586801 11.608316 5.807405 3.477006 40 H 12.605232 11.143420 10.553873 4.837746 3.484087 41 H 10.138123 8.736066 8.110915 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415616 4.629458 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127819 2.572948 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255589 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721408 4.781719 5.731443 25 C 10.335471 9.078753 7.037486 6.144286 6.998135 26 C 11.466139 10.066732 8.153657 7.278972 8.208649 27 C 12.719262 11.384060 9.385849 8.532782 9.397464 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979500 8.725722 7.905501 8.529463 30 C 10.633691 9.609287 7.388164 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991215 6.587500 5.672426 6.775500 38 H 11.460897 9.914810 8.191452 7.325396 8.349440 39 H 13.600387 12.179934 10.264099 9.420155 10.329755 40 H 12.338901 11.504135 9.175750 8.395569 8.896444 41 H 9.903613 9.042850 6.749688 5.919386 6.462403 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245041 2.979392 22 C 4.473125 5.648859 6.066909 5.449582 4.267790 23 C 6.404377 7.597882 8.193756 7.742204 6.632961 24 C 6.512286 7.602088 7.967298 7.351421 6.275395 25 C 7.810474 8.811144 9.054544 8.380768 7.380128 26 C 8.933360 9.969968 10.305854 9.699061 8.690949 27 C 10.152217 11.125965 11.370031 10.721716 9.768516 28 C 10.383726 11.256230 11.329540 10.592237 9.718106 29 C 9.440809 10.249316 10.208754 9.403359 8.569494 30 C 8.119859 8.986005 9.014768 8.225625 7.324369 31 C 11.740386 12.564732 12.575971 11.820884 10.998216 32 H 4.669361 4.760291 4.955143 4.908447 4.749287 33 H 4.030067 5.121707 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678683 37 H 7.255201 8.452211 9.126560 8.746870 7.656163 38 H 8.979733 10.084545 10.558425 10.036284 8.987202 39 H 11.034428 12.032132 12.335906 11.728324 10.764681 40 H 9.852342 10.562933 10.381883 9.516261 8.771440 41 H 7.449230 8.247602 8.163896 7.304170 6.439726 42 H 4.059245 5.010401 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943758 11.270057 33 H 4.655812 5.336203 6.751314 7.325952 8.775358 34 H 3.866891 4.577495 6.214302 6.551382 7.915666 35 H 6.000128 7.045743 9.116601 8.856413 9.879494 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114633 5.922917 7.113003 43 H 2.834317 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434870 13.667859 13.848537 12.817800 11.498617 33 H 9.651460 10.999990 11.537588 10.821917 9.449269 34 H 8.924789 10.199837 10.571802 9.741480 8.399785 35 H 11.126912 12.143266 12.047506 10.909879 9.772595 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309917 9.456485 9.568445 8.553113 7.270709 43 H 7.830589 9.082679 9.447208 8.639374 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951200 3.554330 0.000000 35 H 13.249052 5.565063 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824225 37 H 6.583627 10.697561 7.382787 6.956953 10.032730 38 H 4.569308 12.464796 9.394225 8.842026 11.410135 39 H 2.663251 14.570166 11.730630 11.014708 13.110628 40 H 2.666899 13.131335 11.434322 10.253412 11.023423 41 H 4.587896 10.720733 8.992286 7.842412 8.908617 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592996 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681771 7.088143 8.474886 10.385144 8.891349 43 H 3.388165 6.151140 7.777208 9.899508 9.171052 41 42 43 41 H 0.000000 42 H 6.533099 0.000000 43 H 6.798361 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144931492 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792343586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000042 -0.000024 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2959 846. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.10D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000582 -0.000000061 -0.000000134 2 9 -0.000000684 0.000000978 0.000000258 3 9 0.000000558 -0.000000173 0.000000032 4 8 -0.000000786 -0.000000124 -0.000000139 5 1 -0.000000723 0.000000186 -0.000000046 6 7 -0.000001029 -0.000000579 -0.000000346 7 7 -0.000000267 -0.000000606 -0.000000245 8 7 -0.000000496 -0.000000596 -0.000000273 9 7 0.000000244 0.000000007 0.000000080 10 7 0.000001496 0.000000313 0.000000349 11 6 -0.000000624 -0.000000590 -0.000000309 12 6 -0.000000921 -0.000000605 -0.000000373 13 6 -0.000000259 -0.000000608 -0.000000296 14 6 -0.000000341 -0.000000211 -0.000000070 15 6 -0.000000148 0.000000231 -0.000000013 16 6 -0.000000478 0.000000418 0.000000112 17 6 -0.000000397 0.000000716 0.000000189 18 6 0.000000016 0.000000676 0.000000240 19 6 0.000000380 0.000000420 0.000000225 20 6 0.000000248 0.000000070 0.000000088 21 6 0.000000042 -0.000000145 0.000000020 22 6 -0.000000059 -0.000000074 -0.000000112 23 6 -0.000000389 0.000000002 -0.000000026 24 6 0.000000089 0.000000057 -0.000000040 25 6 0.000000391 0.000000076 0.000000103 26 6 0.000000229 0.000000104 0.000000086 27 6 0.000000524 0.000000186 0.000000143 28 6 0.000000949 0.000000227 0.000000259 29 6 0.000001100 0.000000158 0.000000263 30 6 0.000000822 0.000000143 0.000000176 31 6 0.000001291 0.000000230 0.000000201 32 1 -0.000000556 -0.000000551 -0.000000285 33 1 -0.000001160 -0.000000599 -0.000000395 34 1 -0.000000807 0.000000447 0.000000024 35 1 0.000000149 0.000000955 0.000000358 36 1 0.000000369 -0.000000144 -0.000000004 37 1 -0.000000575 0.000000036 -0.000000057 38 1 -0.000000090 0.000000051 -0.000000004 39 1 0.000000412 0.000000171 0.000000109 40 1 0.000001457 0.000000214 0.000000295 41 1 0.000000937 0.000000120 0.000000173 42 1 0.000000076 -0.000000705 -0.000000250 43 1 -0.000000409 -0.000000822 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001496 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000015 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 17 106 DE= 8.19D-12 DEPred=-4.14D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00091 0.00387 0.00592 0.00725 0.01176 Eigenvalues --- 0.01212 0.01523 0.01610 0.01679 0.01842 Eigenvalues --- 0.01879 0.01932 0.02079 0.02117 0.02121 Eigenvalues --- 0.02125 0.02128 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02410 0.02428 0.02514 0.02543 Eigenvalues --- 0.02666 0.03180 0.03673 0.04420 0.05513 Eigenvalues --- 0.05612 0.06267 0.06344 0.07044 0.07675 Eigenvalues --- 0.08079 0.08297 0.09239 0.12807 0.13383 Eigenvalues --- 0.15296 0.15748 0.15856 0.15960 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16029 0.16125 Eigenvalues --- 0.16287 0.16813 0.20736 0.21694 0.22052 Eigenvalues --- 0.22757 0.22975 0.23384 0.23621 0.23876 Eigenvalues --- 0.24002 0.24427 0.24808 0.24921 0.25013 Eigenvalues --- 0.25231 0.25442 0.25859 0.26281 0.26994 Eigenvalues --- 0.27766 0.30520 0.32920 0.34182 0.34684 Eigenvalues --- 0.34939 0.35465 0.35501 0.35798 0.35873 Eigenvalues --- 0.35929 0.35940 0.35978 0.36085 0.36301 Eigenvalues --- 0.36364 0.36478 0.36960 0.38124 0.40320 Eigenvalues --- 0.40950 0.41466 0.41975 0.42580 0.42990 Eigenvalues --- 0.43889 0.44787 0.45470 0.46167 0.46368 Eigenvalues --- 0.47238 0.47291 0.47428 0.48544 0.49445 Eigenvalues --- 0.50347 0.51846 0.52337 0.52699 0.53549 Eigenvalues --- 0.53777 0.54543 0.55476 0.56813 0.60480 Eigenvalues --- 0.62503 0.68170 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.40995862D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.13283620D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 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-3.13457 D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12253 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05523 0.00000 0.00000 0.00003 0.00003 -3.05519 D80 0.08593 0.00000 0.00000 0.00003 0.00003 0.08597 D81 0.09916 0.00000 0.00000 0.00004 0.00004 0.09919 D82 -3.04287 0.00000 0.00000 0.00004 0.00004 -3.04283 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.485553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229527 5.328495 7.763831 2 9 0 -0.197825 7.355237 1.466900 3 9 0 3.059956 10.104031 4.835244 4 8 0 2.796898 5.893055 5.092815 5 1 0 1.849053 5.717087 5.063909 6 7 0 4.816671 6.251636 1.482632 7 7 0 4.790276 8.247129 2.541871 8 7 0 4.713039 7.232800 3.431503 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170286 9.202913 15.904722 11 6 0 4.854874 7.605711 1.393747 12 6 0 4.716544 6.055244 2.779320 13 6 0 4.480671 7.502125 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057260 4.171784 16 6 0 1.295020 7.348529 3.271151 17 6 0 0.562168 8.047811 2.329088 18 6 0 0.533562 9.442847 2.311030 19 6 0 1.361800 10.105883 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261035 7.093777 7.631286 23 6 0 1.761908 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073389 6.442488 12.155694 27 6 0 0.703919 6.924036 13.397263 28 6 0 0.521515 8.297123 13.582490 29 6 0 0.714213 9.178108 12.514749 30 6 0 1.083315 8.686673 11.277185 31 6 0 0.139713 8.798050 14.864291 32 1 0 4.938616 8.132764 0.458307 33 1 0 4.646402 5.110374 3.289491 34 1 0 1.287029 6.270078 3.235116 35 1 0 -0.182610 9.943214 1.668748 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578536 4.616985 9.986527 38 1 0 1.218518 5.378690 12.031848 39 1 0 0.557748 6.246523 14.225646 40 1 0 0.572843 10.238828 12.662268 41 1 0 1.235052 9.356939 10.444262 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078316 6.830243 5.437952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046352 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681671 7 N 6.507282 5.179980 3.420768 4.002815 4.627373 8 N 5.344463 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615567 4.749925 4.191102 4.206299 10 N 9.329755 14.555596 11.566322 11.690025 11.565117 11 C 7.256455 5.059433 4.615976 4.566350 5.106070 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515935 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816752 18 C 7.038270 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867468 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942181 23 C 1.691845 8.364768 6.607166 4.430582 4.324813 24 C 2.555267 8.506511 6.074564 4.887739 4.821973 25 C 3.985263 9.725379 7.072181 6.342841 6.253405 26 C 4.676120 10.802750 8.422727 7.290859 7.170863 27 C 6.050520 11.972161 9.432467 8.625970 8.497814 28 C 6.751803 12.173418 9.285629 9.112162 8.999175 29 C 6.299755 11.234306 8.082984 8.379394 8.293463 30 C 4.993477 9.982772 6.885827 6.999078 6.928895 31 C 8.174452 13.479085 10.526879 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575115 6.049171 33 H 5.090048 5.641612 5.462855 2.699117 3.367763 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212754 3.368135 3.628400 37 H 2.422893 9.123460 7.670593 5.202036 5.051294 38 H 4.386414 10.841167 8.804025 7.134847 7.004589 39 H 6.737409 12.829098 10.455671 9.409960 9.267427 40 H 7.130965 11.586427 8.213781 9.007152 8.933639 41 H 4.939843 9.308758 5.945544 6.563219 6.524854 42 H 4.926660 6.211976 2.328187 3.293085 4.053733 43 H 3.972475 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583750 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852742 17 C 4.695053 4.238148 4.371418 6.594987 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614016 19 C 5.447147 3.951739 4.421403 6.113808 12.848684 20 C 4.899709 3.279306 3.446514 5.019428 12.061802 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289836 9.285449 8.391416 2.432634 5.374862 26 C 11.312065 10.464108 9.485945 3.709129 4.818909 27 C 12.622412 11.674263 10.746384 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113367 4.201941 3.503552 30 C 10.761069 9.499498 8.766035 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754547 13.086031 35 H 6.217330 5.326222 5.866944 7.741628 14.255215 36 H 6.175047 4.658259 4.147243 2.549402 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180102 10.537792 9.466538 4.064179 5.617172 39 H 13.435879 12.586791 11.608304 5.807404 3.477006 40 H 12.605238 11.143431 10.553884 4.837748 3.484087 41 H 10.138131 8.736079 8.110928 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946994 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998138 26 C 11.466133 10.066724 8.153646 7.278970 8.208655 27 C 12.719257 11.384054 9.385839 8.532780 9.397470 28 C 12.954594 11.803930 9.644328 8.811686 9.543391 29 C 11.970555 10.979504 8.725729 7.905503 8.529463 30 C 10.633695 9.609291 7.388172 6.536249 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587500 5.672426 6.775502 38 H 11.460886 9.914797 8.191433 7.325392 8.349449 39 H 13.600379 12.179924 10.264085 9.420152 10.329764 40 H 12.338909 11.504143 9.175763 8.395572 8.896441 41 H 9.903622 9.042860 6.749704 5.919390 6.462397 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977060 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404381 7.597886 8.193761 7.742208 6.632963 24 C 6.512290 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054551 8.380773 7.380131 26 C 8.933372 9.969985 10.305871 9.699073 8.690954 27 C 10.152229 11.125982 11.370048 10.721727 9.768522 28 C 10.383730 11.256237 11.329547 10.592243 9.718110 29 C 9.440805 10.249311 10.208751 9.403359 8.569495 30 C 8.119854 8.985999 9.014764 8.225623 7.324369 31 C 11.740390 12.564739 12.575980 11.820891 10.998220 32 H 4.669358 4.760288 4.955139 4.908444 4.749285 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866461 4.855439 3.892403 2.678684 37 H 7.255204 8.452215 9.126564 8.746873 7.656165 38 H 8.979752 10.084571 10.558449 10.036300 8.987209 39 H 11.034444 12.032155 12.335930 11.728340 10.764689 40 H 9.852333 10.562921 10.381872 9.516256 8.771439 41 H 7.449217 8.247584 8.163880 7.304160 6.439722 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866892 4.577497 6.214305 6.551386 7.915670 35 H 6.000130 7.045747 9.116607 8.856420 9.879503 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735020 2.157357 39 H 8.142846 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114631 5.922914 7.113000 43 H 2.834316 3.580117 5.324620 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434865 13.667855 13.848537 12.817804 11.498621 33 H 9.651451 10.999982 11.537586 10.821920 9.449273 34 H 8.924801 10.199849 10.571805 9.741475 8.399780 35 H 11.126933 12.143288 12.047516 10.909877 9.772590 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252776 5.286095 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309904 9.456474 9.568444 8.553122 7.270719 43 H 7.830572 9.082664 9.447205 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249062 5.565057 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824228 37 H 6.583624 10.697561 7.382786 6.956956 10.032736 38 H 4.569308 12.464787 9.394211 8.842045 11.410166 39 H 2.663251 14.570159 11.730619 11.014725 13.110657 40 H 2.666898 13.131342 11.434329 10.253401 11.023411 41 H 4.587896 10.720741 8.992295 7.842398 8.908598 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822104 5.149072 2.785747 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592990 2.212046 0.000000 39 H 8.304559 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774376 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474863 10.385128 8.891366 43 H 3.388164 6.151139 7.777179 9.899487 9.171068 41 42 43 41 H 0.000000 42 H 6.533120 0.000000 43 H 6.798383 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144686173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792098245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2239 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2425 1998. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000598 -0.000000049 -0.000000103 2 9 -0.000000685 0.000000964 0.000000250 3 9 0.000000522 -0.000000192 -0.000000003 4 8 -0.000000709 -0.000000108 -0.000000153 5 1 -0.000000792 0.000000182 -0.000000056 6 7 -0.000001000 -0.000000568 -0.000000355 7 7 -0.000000303 -0.000000605 -0.000000274 8 7 -0.000000487 -0.000000634 -0.000000322 9 7 0.000000241 -0.000000018 0.000000007 10 7 0.000001502 0.000000311 0.000000338 11 6 -0.000000614 -0.000000566 -0.000000293 12 6 -0.000000957 -0.000000598 -0.000000348 13 6 -0.000000259 -0.000000613 -0.000000251 14 6 -0.000000265 -0.000000176 -0.000000108 15 6 -0.000000175 0.000000131 0.000000036 16 6 -0.000000479 0.000000431 0.000000084 17 6 -0.000000363 0.000000672 0.000000201 18 6 0.000000065 0.000000727 0.000000268 19 6 0.000000358 0.000000427 0.000000214 20 6 0.000000264 0.000000157 0.000000096 21 6 0.000000016 -0.000000119 -0.000000073 22 6 -0.000000078 -0.000000063 -0.000000012 23 6 -0.000000359 0.000000013 -0.000000057 24 6 0.000000086 0.000000013 0.000000058 25 6 0.000000377 0.000000093 0.000000080 26 6 0.000000234 0.000000087 0.000000076 27 6 0.000000514 0.000000169 0.000000134 28 6 0.000000964 0.000000202 0.000000215 29 6 0.000001123 0.000000184 0.000000247 30 6 0.000000828 0.000000143 0.000000179 31 6 0.000001269 0.000000249 0.000000257 32 1 -0.000000555 -0.000000563 -0.000000285 33 1 -0.000001168 -0.000000593 -0.000000391 34 1 -0.000000820 0.000000431 0.000000043 35 1 0.000000123 0.000000963 0.000000371 36 1 0.000000368 -0.000000146 0.000000005 37 1 -0.000000565 0.000000043 -0.000000074 38 1 -0.000000114 0.000000061 0.000000007 39 1 0.000000406 0.000000156 0.000000114 40 1 0.000001463 0.000000225 0.000000294 41 1 0.000000942 0.000000125 0.000000189 42 1 0.000000074 -0.000000721 -0.000000249 43 1 -0.000000394 -0.000000829 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000475 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 0.000000009 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 17 107 DE= 1.18D-11 DEPred=-2.49D-12 R=-4.76D+00 Trust test=-4.76D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00082 0.00399 0.00591 0.00728 0.01176 Eigenvalues --- 0.01213 0.01524 0.01610 0.01680 0.01842 Eigenvalues --- 0.01879 0.01933 0.02079 0.02117 0.02121 Eigenvalues --- 0.02127 0.02128 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02414 0.02428 0.02515 0.02543 Eigenvalues --- 0.02669 0.03181 0.03677 0.04429 0.05511 Eigenvalues --- 0.05612 0.06273 0.06357 0.07051 0.07680 Eigenvalues --- 0.08051 0.08297 0.09239 0.12808 0.13384 Eigenvalues --- 0.15311 0.15752 0.15857 0.15962 0.15979 Eigenvalues --- 0.16000 0.16005 0.16012 0.16030 0.16124 Eigenvalues --- 0.16297 0.16823 0.20744 0.21721 0.22056 Eigenvalues --- 0.22756 0.22975 0.23388 0.23621 0.23880 Eigenvalues --- 0.24008 0.24431 0.24808 0.24921 0.25013 Eigenvalues --- 0.25232 0.25443 0.25856 0.26280 0.27002 Eigenvalues --- 0.27764 0.30527 0.32923 0.34191 0.34694 Eigenvalues --- 0.34940 0.35462 0.35501 0.35798 0.35873 Eigenvalues --- 0.35929 0.35941 0.35977 0.36086 0.36300 Eigenvalues --- 0.36372 0.36478 0.36977 0.38108 0.40319 Eigenvalues --- 0.40950 0.41472 0.41992 0.42579 0.42991 Eigenvalues --- 0.43888 0.44778 0.45475 0.46166 0.46364 Eigenvalues --- 0.47239 0.47296 0.47426 0.48550 0.49450 Eigenvalues --- 0.50330 0.51856 0.52337 0.52700 0.53566 Eigenvalues --- 0.53789 0.54538 0.55473 0.56816 0.60479 Eigenvalues --- 0.62480 0.68200 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.73412473D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.22484913D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12900 -0.00000 0.00000 0.00000 0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 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-3.10333 -0.00000 0.00000 0.00000 0.00000 -3.10333 D64 0.11109 0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 0.00000 0.00000 0.10858 D66 -2.96019 0.00000 0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 0.00000 0.00000 0.09397 D72 -3.10361 -0.00000 0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D77 -3.12253 0.00000 0.00000 -0.00000 -0.00000 -3.12254 D78 0.00686 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D79 -3.05519 -0.00000 0.00000 -0.00004 -0.00004 -3.05523 D80 0.08597 -0.00000 0.00000 -0.00004 -0.00004 0.08593 D81 0.09919 -0.00000 0.00000 -0.00004 -0.00004 0.09915 D82 -3.04283 -0.00000 0.00000 -0.00004 -0.00004 -3.04287 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00000 -0.00000 0.01110 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00000 0.00000 3.13252 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.685289D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229541 5.328495 7.763834 2 9 0 -0.197830 7.355219 1.466907 3 9 0 3.059945 10.104033 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717083 5.063912 6 7 0 4.816675 6.251644 1.482630 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925696 7.700852 8.772244 10 7 0 -0.170291 9.202917 15.904719 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186105 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271154 17 6 0 0.562161 8.047797 2.329093 18 6 0 0.533548 9.442833 2.311034 19 6 0 1.361785 10.105875 3.179708 20 6 0 2.146555 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761919 5.489021 9.381826 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073349 6.442485 12.155684 27 6 0 0.703877 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714252 9.178112 12.514756 30 6 0 1.083355 8.686676 11.277193 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938610 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289490 34 1 0 1.287034 6.270069 3.235121 35 1 0 -0.182630 9.943196 1.668755 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578554 4.616983 9.986529 38 1 0 1.218443 5.378683 12.031830 39 1 0 0.557673 6.246518 14.225627 40 1 0 0.572912 10.238835 12.662283 41 1 0 1.235123 9.356945 10.444278 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134529 5.400647 4.152286 4.681671 7 N 6.507283 5.179982 3.420767 4.002815 4.627372 8 N 5.344464 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615562 4.749925 4.191102 4.206298 10 N 9.329756 14.555588 11.566320 11.690025 11.565117 11 C 7.256456 5.059436 4.615975 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364763 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887740 4.821972 25 C 3.985263 9.725372 7.072181 6.342841 6.253404 26 C 4.676120 10.802727 8.422730 7.290859 7.170856 27 C 6.050520 11.972139 9.432469 8.625970 8.497808 28 C 6.751804 12.173411 9.285628 9.112162 8.999175 29 C 6.299756 11.234314 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885823 6.999079 6.928901 31 C 8.174453 13.479077 10.526878 10.534771 10.414493 32 H 8.280929 5.291964 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123455 7.670593 5.202036 5.051292 38 H 4.386415 10.841131 8.804031 7.134848 7.004576 39 H 6.737409 12.829066 10.455674 9.409960 9.267417 40 H 7.130965 11.586446 8.213775 9.007153 8.933648 41 H 4.939844 9.308783 5.945537 6.563220 6.524865 42 H 4.926661 6.211978 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160524 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548322 12.852738 17 C 4.695056 4.238150 4.371419 6.594983 13.644354 18 C 5.405101 4.427489 4.858786 6.835189 13.614008 19 C 5.447148 3.951741 4.421404 6.113804 12.848677 20 C 4.899710 3.279306 3.446514 5.019426 12.061797 21 C 5.695305 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799088 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674270 10.746392 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113360 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822045 31 C 14.402325 13.182309 12.412654 6.442561 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940803 4.081920 3.564120 5.754543 13.086027 35 H 6.217334 5.326226 5.866946 7.741621 14.255203 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688577 38 H 11.180114 10.537807 9.466556 4.064183 5.617171 39 H 13.435888 12.586802 11.608317 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138123 8.736065 8.110913 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415616 4.629458 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652106 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335471 9.078753 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278973 8.208648 27 C 12.719263 11.384061 9.385850 8.532782 9.397463 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979499 8.725721 7.905501 8.529464 30 C 10.633690 9.609286 7.388163 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991216 6.587500 5.672426 6.775500 38 H 11.460898 9.914812 8.191454 7.325396 8.349440 39 H 13.600388 12.179935 10.264100 9.420155 10.329754 40 H 12.338899 11.504134 9.175749 8.395569 8.896445 41 H 9.903612 9.042849 6.749686 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397736 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245041 2.979392 22 C 4.473125 5.648859 6.066909 5.449582 4.267789 23 C 6.404377 7.597881 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275395 25 C 7.810474 8.811143 9.054544 8.380768 7.380128 26 C 8.933359 9.969966 10.305852 9.699060 8.690948 27 C 10.152216 11.125964 11.370030 10.721715 9.768516 28 C 10.383726 11.256230 11.329539 10.592236 9.718106 29 C 9.440809 10.249317 10.208755 9.403360 8.569494 30 C 8.119860 8.986006 9.014769 8.225626 7.324369 31 C 11.740385 12.564732 12.575971 11.820884 10.998216 32 H 4.669361 4.760291 4.955143 4.908447 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678683 37 H 7.255201 8.452211 9.126559 8.746870 7.656163 38 H 8.979731 10.084542 10.558422 10.036283 8.987201 39 H 11.034426 12.032130 12.335904 11.728323 10.764680 40 H 9.852343 10.562935 10.381884 9.516262 8.771440 41 H 7.449232 8.247604 8.163898 7.304171 6.439726 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090860 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943758 11.270057 33 H 4.655812 5.336203 6.751314 7.325952 8.775359 34 H 3.866890 4.577495 6.214301 6.551382 7.915666 35 H 6.000128 7.045743 9.116601 8.856412 9.879494 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198260 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922917 7.113003 43 H 2.834317 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434871 13.667860 13.848536 12.817800 11.498616 33 H 9.651460 10.999990 11.537588 10.821916 9.449269 34 H 8.924787 10.199836 10.571801 9.741480 8.399786 35 H 11.126910 12.143264 12.047506 10.909880 9.772596 36 H 6.239840 7.305653 7.291439 6.199176 4.905409 37 H 2.879743 4.209581 5.252779 5.286100 4.298074 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456486 9.568445 8.553112 7.270708 43 H 7.830590 9.082680 9.447208 8.639373 7.314564 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955944 4.951200 3.554330 0.000000 35 H 13.249051 5.565062 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824225 37 H 6.583627 10.697561 7.382787 6.956953 10.032730 38 H 4.569308 12.464797 9.394226 8.842023 11.410132 39 H 2.663251 14.570166 11.730631 11.014706 13.110625 40 H 2.666899 13.131334 11.434321 10.253413 11.023425 41 H 4.587896 10.720732 8.992285 7.842413 8.908620 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212040 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519816 6.306837 4.943204 4.287525 0.000000 41 H 4.093582 4.774381 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474888 10.385146 8.891347 43 H 3.388165 6.151141 7.777211 9.899510 9.171050 41 42 43 41 H 0.000000 42 H 6.533096 0.000000 43 H 6.798359 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145241177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792653264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2406 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2418 1985. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000071 -0.000000133 2 9 -0.000000679 0.000000983 0.000000262 3 9 0.000000527 -0.000000193 0.000000004 4 8 -0.000000778 -0.000000127 -0.000000136 5 1 -0.000000727 0.000000187 -0.000000045 6 7 -0.000001041 -0.000000578 -0.000000349 7 7 -0.000000261 -0.000000601 -0.000000249 8 7 -0.000000503 -0.000000606 -0.000000267 9 7 0.000000236 -0.000000003 0.000000100 10 7 0.000001497 0.000000312 0.000000349 11 6 -0.000000619 -0.000000591 -0.000000314 12 6 -0.000000908 -0.000000603 -0.000000379 13 6 -0.000000251 -0.000000609 -0.000000295 14 6 -0.000000343 -0.000000222 -0.000000080 15 6 -0.000000162 0.000000254 -0.000000020 16 6 -0.000000478 0.000000423 0.000000107 17 6 -0.000000400 0.000000708 0.000000185 18 6 0.000000024 0.000000682 0.000000252 19 6 0.000000390 0.000000398 0.000000231 20 6 0.000000269 0.000000102 0.000000105 21 6 0.000000042 -0.000000136 0.000000022 22 6 -0.000000058 -0.000000078 -0.000000106 23 6 -0.000000390 0.000000018 -0.000000023 24 6 0.000000087 0.000000060 -0.000000028 25 6 0.000000394 0.000000075 0.000000088 26 6 0.000000239 0.000000107 0.000000068 27 6 0.000000535 0.000000148 0.000000137 28 6 0.000000955 0.000000220 0.000000241 29 6 0.000001102 0.000000181 0.000000227 30 6 0.000000819 0.000000127 0.000000169 31 6 0.000001274 0.000000254 0.000000259 32 1 -0.000000557 -0.000000552 -0.000000285 33 1 -0.000001161 -0.000000599 -0.000000393 34 1 -0.000000809 0.000000441 0.000000023 35 1 0.000000148 0.000000956 0.000000356 36 1 0.000000370 -0.000000141 -0.000000006 37 1 -0.000000573 0.000000035 -0.000000060 38 1 -0.000000089 0.000000054 0.000000002 39 1 0.000000413 0.000000168 0.000000119 40 1 0.000001452 0.000000222 0.000000299 41 1 0.000000933 0.000000121 0.000000177 42 1 0.000000078 -0.000000701 -0.000000248 43 1 -0.000000408 -0.000000824 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001497 RMS 0.000000475 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 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 17 108 DE= -3.64D-12 DEPred=-2.69D-12 R= 1.35D+00 Trust test= 1.35D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00385 0.00591 0.00722 0.01175 Eigenvalues --- 0.01212 0.01523 0.01609 0.01679 0.01842 Eigenvalues --- 0.01878 0.01932 0.02079 0.02116 0.02121 Eigenvalues --- 0.02125 0.02128 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02409 0.02427 0.02515 0.02543 Eigenvalues --- 0.02667 0.03181 0.03676 0.04419 0.05510 Eigenvalues --- 0.05610 0.06258 0.06335 0.07038 0.07674 Eigenvalues --- 0.08053 0.08297 0.09239 0.12807 0.13384 Eigenvalues --- 0.15289 0.15751 0.15856 0.15959 0.15978 Eigenvalues --- 0.16000 0.16005 0.16012 0.16029 0.16123 Eigenvalues --- 0.16283 0.16815 0.20728 0.21692 0.22054 Eigenvalues --- 0.22756 0.22976 0.23382 0.23621 0.23880 Eigenvalues --- 0.24005 0.24424 0.24807 0.24922 0.25014 Eigenvalues --- 0.25226 0.25439 0.25856 0.26269 0.27011 Eigenvalues --- 0.27760 0.30515 0.32919 0.34181 0.34699 Eigenvalues --- 0.34940 0.35457 0.35500 0.35797 0.35873 Eigenvalues --- 0.35929 0.35941 0.35977 0.36085 0.36299 Eigenvalues --- 0.36372 0.36477 0.36980 0.38075 0.40283 Eigenvalues --- 0.40934 0.41472 0.41981 0.42579 0.42989 Eigenvalues --- 0.43882 0.44763 0.45471 0.46165 0.46356 Eigenvalues --- 0.47238 0.47292 0.47422 0.48554 0.49450 Eigenvalues --- 0.50288 0.51851 0.52336 0.52699 0.53546 Eigenvalues --- 0.53776 0.54533 0.55461 0.56817 0.60468 Eigenvalues --- 0.62478 0.68220 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.38481051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67116449D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 -0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91417 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 -0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 -0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 -3.13457 D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00685 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05523 0.00000 0.00000 0.00005 0.00005 -3.05518 D80 0.08593 0.00000 0.00000 0.00005 0.00005 0.08598 D81 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-0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-6.726539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229521 5.328495 7.763830 2 9 0 -0.197822 7.355245 1.466895 3 9 0 3.059960 10.104031 4.835246 4 8 0 2.796892 5.893055 5.092814 5 1 0 1.849047 5.717089 5.063908 6 7 0 4.816669 6.251632 1.482634 7 7 0 4.790278 8.247125 2.541873 8 7 0 4.713038 7.232796 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170284 9.202912 15.904724 11 6 0 4.854875 7.605707 1.393749 12 6 0 4.716541 6.055240 2.779321 13 6 0 4.480670 7.502121 4.824287 14 6 0 2.996149 7.285830 5.186105 15 6 0 2.089120 8.057262 4.171782 16 6 0 1.295020 7.348533 3.271148 17 6 0 0.562171 8.047817 2.329084 18 6 0 0.533569 9.442853 2.311026 19 6 0 1.361807 10.105887 3.179704 20 6 0 2.146568 9.442790 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261032 7.093777 7.631286 23 6 0 1.761903 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081501 26 6 0 1.073408 6.442490 12.155699 27 6 0 0.703938 6.924037 13.397269 28 6 0 0.521516 8.297122 13.582491 29 6 0 0.714196 9.178105 12.514745 30 6 0 1.083297 8.686671 11.277181 31 6 0 0.139715 8.798048 14.864293 32 1 0 4.938620 8.132760 0.458309 33 1 0 4.646397 5.110370 3.289492 34 1 0 1.287027 6.270082 3.235113 35 1 0 -0.182601 9.943222 1.668743 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578529 4.616985 9.986526 38 1 0 1.218553 5.378693 12.031857 39 1 0 0.557783 6.246526 14.225655 40 1 0 0.572811 10.238824 12.662262 41 1 0 1.235020 9.356936 10.444255 42 1 0 4.766971 8.530562 5.010635 43 1 0 5.078312 6.830238 5.437954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451037 4.556737 0.964474 0.000000 6 N 6.855578 5.134523 5.400649 4.152286 4.681671 7 N 6.507282 5.179978 3.420769 4.002815 4.627373 8 N 5.344462 5.290674 3.598215 2.868183 3.628299 9 N 2.595630 7.615570 4.749925 4.191102 4.206300 10 N 9.329754 14.555601 11.566323 11.690025 11.565118 11 C 7.256454 5.059430 4.615977 4.566350 5.106070 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964536 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486472 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045992 4.815616 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641841 4.185421 2.858797 2.942182 23 C 1.691845 8.364773 6.607165 4.430582 4.324814 24 C 2.555267 8.506516 6.074564 4.887739 4.821974 25 C 3.985263 9.725384 7.072181 6.342840 6.253406 26 C 4.676119 10.802763 8.422726 7.290859 7.170866 27 C 6.050519 11.972173 9.432467 8.625969 8.497817 28 C 6.751803 12.173424 9.285629 9.112162 8.999176 29 C 6.299755 11.234304 8.082986 8.379394 8.293461 30 C 4.993477 9.982769 6.885828 6.999078 6.928893 31 C 8.174452 13.479091 10.526880 10.534770 10.414493 32 H 8.280928 5.291957 5.154886 5.575115 6.049171 33 H 5.090046 5.641612 5.462856 2.699117 3.367763 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123464 7.670593 5.202036 5.051295 38 H 4.386414 10.841185 8.804022 7.134847 7.004595 39 H 6.737408 12.829114 10.455669 9.409960 9.267431 40 H 7.130964 11.586421 8.213785 9.007152 8.933636 41 H 4.939843 9.308748 5.945547 6.563218 6.524849 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354967 13 C 3.583750 2.420806 1.437490 4.706779 12.136726 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617141 12.003305 16 C 4.099266 3.681866 3.423734 5.548328 12.852746 17 C 4.695051 4.238147 4.371417 6.594991 13.644366 18 C 5.405096 4.427485 4.858784 6.835198 13.614022 19 C 5.447146 3.951738 4.421403 6.113810 12.848689 20 C 4.899709 3.279306 3.446514 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034087 1.341539 6.842957 25 C 10.289835 9.285448 8.391415 2.432634 5.374862 26 C 11.312062 10.464104 9.485941 3.709128 4.818909 27 C 12.622409 11.674260 10.746380 4.846336 3.499266 28 C 13.001496 11.837232 11.033774 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499501 8.766038 2.820669 4.822045 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081917 3.564118 5.754549 13.086034 35 H 6.217328 5.326220 5.866942 7.741632 14.255222 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245204 8.883474 7.722430 3.332453 7.688572 38 H 11.180097 10.537785 9.466530 4.064178 5.617172 39 H 13.435875 12.586786 11.608298 5.807403 3.477006 40 H 12.605241 11.143436 10.553889 4.837749 3.484087 41 H 10.138134 8.736085 8.110934 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670597 11.946992 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690706 3.547421 2.562193 1.394286 17 C 4.415611 4.629456 4.677441 3.829810 2.393157 18 C 4.784369 5.403006 5.065819 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721404 4.781718 5.731447 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466130 10.066720 8.153640 7.278969 8.208659 27 C 12.719255 11.384050 9.385834 8.532780 9.397474 28 C 12.954594 11.803929 9.644327 8.811686 9.543393 29 C 11.970557 10.979505 8.725732 7.905503 8.529463 30 C 10.633697 9.609293 7.388175 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203594 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231319 3.466333 3.773957 2.785536 2.171339 35 H 5.560194 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460880 9.914789 8.191423 7.325390 8.349454 39 H 13.600375 12.179919 10.264077 9.420151 10.329768 40 H 12.338913 11.504147 9.175769 8.395574 8.896440 41 H 9.903626 9.042864 6.749712 5.919391 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473129 5.648864 6.066914 5.449587 4.267792 23 C 6.404383 7.597890 8.193764 7.742210 6.632964 24 C 6.512293 7.602096 7.967308 7.351428 6.275398 25 C 7.810481 8.811154 9.054555 8.380777 7.380133 26 C 8.933380 9.969995 10.305881 9.699080 8.690958 27 C 10.152236 11.125991 11.370058 10.721734 9.768526 28 C 10.383733 11.256241 11.329553 10.592247 9.718113 29 C 9.440804 10.249310 10.208751 9.403360 8.569495 30 C 8.119852 8.985997 9.014763 8.225623 7.324369 31 C 11.740393 12.564743 12.575985 11.820896 10.998223 32 H 4.669357 4.760285 4.955136 4.908442 4.749285 33 H 4.030067 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255207 8.452219 9.126568 8.746876 7.656166 38 H 8.979762 10.084585 10.558463 10.036309 8.987213 39 H 11.034454 12.032168 12.335943 11.728349 10.764693 40 H 9.852329 10.562916 10.381868 9.516254 8.771439 41 H 7.449211 8.247576 8.163873 7.304156 6.439721 42 H 4.059243 5.010399 5.103122 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256127 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751311 7.325949 8.775355 34 H 3.866892 4.577499 6.214308 6.551388 7.915673 35 H 6.000132 7.045750 9.116612 8.856425 9.879509 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900242 6.114630 5.922913 7.112999 43 H 2.834315 3.580115 5.324617 5.508314 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667853 13.848537 12.817807 11.498623 33 H 9.651447 10.999978 11.537585 10.821921 9.449274 34 H 8.924809 10.199856 10.571808 9.741474 8.399778 35 H 11.126946 12.143300 12.047523 10.909877 9.772589 36 H 6.239836 7.305650 7.291440 6.199182 4.905416 37 H 2.879744 4.209580 5.252775 5.286093 4.298068 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309898 9.456468 9.568443 8.553127 7.270724 43 H 7.830563 9.082656 9.447202 8.639385 7.314579 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955951 4.951195 3.554329 0.000000 35 H 13.249070 5.565053 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824229 37 H 6.583622 10.697561 7.382785 6.956959 10.032741 38 H 4.569308 12.464782 9.394203 8.842056 11.410183 39 H 2.663251 14.570156 11.730613 11.014734 13.110674 40 H 2.666898 13.131346 11.434333 10.253397 11.023406 41 H 4.587896 10.720745 8.992299 7.842391 8.908591 42 H 10.889335 4.572897 3.830743 4.513564 6.136946 43 H 10.822102 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592987 2.212049 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519826 6.306830 4.943204 4.287525 0.000000 41 H 4.093595 4.774374 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474851 10.385119 8.891374 43 H 3.388164 6.151137 7.777164 9.899475 9.171076 41 42 43 41 H 0.000000 42 H 6.533131 0.000000 43 H 6.798393 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144382891 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791794949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3305 2645. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000000037 -0.000000083 2 9 -0.000000686 0.000000957 0.000000243 3 9 0.000000553 -0.000000166 0.000000023 4 8 -0.000000665 -0.000000069 -0.000000155 5 1 -0.000000841 0.000000168 -0.000000060 6 7 -0.000000993 -0.000000555 -0.000000371 7 7 -0.000000309 -0.000000621 -0.000000278 8 7 -0.000000490 -0.000000634 -0.000000341 9 7 0.000000253 -0.000000009 -0.000000050 10 7 0.000001506 0.000000305 0.000000322 11 6 -0.000000613 -0.000000561 -0.000000288 12 6 -0.000000960 -0.000000587 -0.000000326 13 6 -0.000000278 -0.000000622 -0.000000234 14 6 -0.000000216 -0.000000148 -0.000000126 15 6 -0.000000180 0.000000038 0.000000069 16 6 -0.000000476 0.000000438 0.000000081 17 6 -0.000000338 0.000000698 0.000000218 18 6 0.000000090 0.000000741 0.000000286 19 6 0.000000300 0.000000432 0.000000158 20 6 0.000000238 0.000000157 0.000000073 21 6 0.000000005 -0.000000120 -0.000000124 22 6 -0.000000093 -0.000000059 0.000000043 23 6 -0.000000346 -0.000000007 -0.000000078 24 6 0.000000082 -0.000000011 0.000000078 25 6 0.000000370 0.000000102 0.000000090 26 6 0.000000230 0.000000079 0.000000083 27 6 0.000000505 0.000000181 0.000000134 28 6 0.000000968 0.000000189 0.000000206 29 6 0.000001127 0.000000188 0.000000263 30 6 0.000000835 0.000000149 0.000000175 31 6 0.000001266 0.000000254 0.000000273 32 1 -0.000000555 -0.000000567 -0.000000288 33 1 -0.000001170 -0.000000598 -0.000000388 34 1 -0.000000826 0.000000431 0.000000052 35 1 0.000000125 0.000000956 0.000000389 36 1 0.000000368 -0.000000145 0.000000012 37 1 -0.000000560 0.000000043 -0.000000078 38 1 -0.000000123 0.000000061 0.000000008 39 1 0.000000402 0.000000154 0.000000114 40 1 0.000001466 0.000000230 0.000000294 41 1 0.000000946 0.000000128 0.000000189 42 1 0.000000075 -0.000000732 -0.000000251 43 1 -0.000000387 -0.000000833 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001506 RMS 0.000000476 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 0.000000020 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 17 109 DE= 7.28D-12 DEPred=-6.73D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00405 0.00592 0.00730 0.01175 Eigenvalues --- 0.01214 0.01526 0.01611 0.01681 0.01842 Eigenvalues --- 0.01878 0.01936 0.02079 0.02117 0.02121 Eigenvalues --- 0.02127 0.02130 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02418 0.02429 0.02515 0.02543 Eigenvalues --- 0.02670 0.03182 0.03681 0.04430 0.05511 Eigenvalues --- 0.05610 0.06275 0.06366 0.07046 0.07679 Eigenvalues --- 0.08057 0.08295 0.09238 0.12808 0.13385 Eigenvalues --- 0.15313 0.15755 0.15858 0.15963 0.15979 Eigenvalues --- 0.16001 0.16005 0.16012 0.16031 0.16122 Eigenvalues --- 0.16306 0.16831 0.20756 0.21738 0.22059 Eigenvalues --- 0.22755 0.22975 0.23394 0.23621 0.23882 Eigenvalues --- 0.24017 0.24433 0.24806 0.24921 0.25014 Eigenvalues --- 0.25230 0.25452 0.25858 0.26278 0.27027 Eigenvalues --- 0.27761 0.30542 0.32920 0.34190 0.34704 Eigenvalues --- 0.34940 0.35456 0.35500 0.35797 0.35873 Eigenvalues --- 0.35928 0.35943 0.35976 0.36086 0.36300 Eigenvalues --- 0.36378 0.36479 0.36995 0.38073 0.40309 Eigenvalues --- 0.40951 0.41481 0.41984 0.42572 0.42990 Eigenvalues --- 0.43890 0.44755 0.45480 0.46165 0.46351 Eigenvalues --- 0.47239 0.47297 0.47424 0.48566 0.49453 Eigenvalues --- 0.50286 0.51856 0.52344 0.52702 0.53562 Eigenvalues --- 0.53790 0.54522 0.55472 0.56816 0.60469 Eigenvalues --- 0.62454 0.68237 1.28989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.82581990D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45512 0.54488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 0.00000 -0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 -0.00000 2.56898 R31 2.61439 0.00000 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0.00000 -0.00634 D95 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.265523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229532 5.328495 7.763832 2 9 0 -0.197827 7.355231 1.466902 3 9 0 3.059952 10.104032 4.835243 4 8 0 2.796902 5.893055 5.092815 5 1 0 1.849057 5.717086 5.063910 6 7 0 4.816672 6.251639 1.482632 7 7 0 4.790274 8.247132 2.541870 8 7 0 4.713039 7.232803 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170288 9.202915 15.904721 11 6 0 4.854873 7.605714 1.393746 12 6 0 4.716546 6.055247 2.779319 13 6 0 4.480672 7.502128 4.824285 14 6 0 2.996154 7.285831 5.186105 15 6 0 2.089119 8.057258 4.171784 16 6 0 1.295020 7.348526 3.271152 17 6 0 0.562166 8.047806 2.329089 18 6 0 0.533557 9.442842 2.311031 19 6 0 1.361795 10.105880 3.179706 20 6 0 2.146561 9.442787 4.069954 21 6 0 2.645194 7.810112 6.511781 22 6 0 2.261037 7.093777 7.631286 23 6 0 1.761912 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073375 6.442487 12.155690 27 6 0 0.703905 6.924036 13.397259 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714226 9.178109 12.514751 30 6 0 1.083329 8.686674 11.277187 31 6 0 0.139712 8.798050 14.864290 32 1 0 4.938613 8.132767 0.458306 33 1 0 4.646406 5.110377 3.289490 34 1 0 1.287031 6.270075 3.235118 35 1 0 -0.182617 9.943208 1.668751 36 1 0 2.664570 8.883027 6.637770 37 1 0 1.578542 4.616984 9.986527 38 1 0 1.218492 5.378687 12.031842 39 1 0 0.557722 6.246522 14.225640 40 1 0 0.572866 10.238830 12.662273 41 1 0 1.235076 9.356941 10.444267 42 1 0 4.766970 8.530570 5.010632 43 1 0 5.078319 6.830247 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046350 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507283 5.179980 3.420768 4.002815 4.627373 8 N 5.344463 5.290676 3.598214 2.868182 3.628299 9 N 2.595630 7.615565 4.749925 4.191102 4.206299 10 N 9.329755 14.555593 11.566322 11.690025 11.565117 11 C 7.256455 5.059434 4.615976 4.566350 5.106070 12 C 5.617720 5.250092 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013782 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038268 2.367615 3.632009 5.045992 4.815615 19 C 6.677618 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641837 4.185422 2.858797 2.942181 23 C 1.691845 8.364766 6.607166 4.430582 4.324812 24 C 2.555267 8.506509 6.074564 4.887739 4.821973 25 C 3.985263 9.725377 7.072181 6.342841 6.253405 26 C 4.676120 10.802743 8.422728 7.290859 7.170861 27 C 6.050520 11.972154 9.432468 8.625970 8.497812 28 C 6.751803 12.173416 9.285628 9.112162 8.999175 29 C 6.299755 11.234309 8.082982 8.379395 8.293465 30 C 4.993477 9.982775 6.885825 6.999079 6.928897 31 C 8.174452 13.479082 10.526879 10.534770 10.414493 32 H 8.280929 5.291961 5.154885 5.575116 6.049170 33 H 5.090048 5.641613 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123458 7.670593 5.202036 5.051293 38 H 4.386414 10.841155 8.804027 7.134847 7.004585 39 H 6.737409 12.829087 10.455672 9.409960 9.267424 40 H 7.130965 11.586434 8.213779 9.007152 8.933642 41 H 4.939844 9.308767 5.945542 6.563219 6.524858 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852741 17 C 4.695054 4.238149 4.371418 6.594986 13.644359 18 C 5.405099 4.427487 4.858786 6.835193 13.614013 19 C 5.447147 3.951740 4.421404 6.113806 12.848682 20 C 4.899709 3.279306 3.446514 5.019427 12.061800 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877472 23 C 8.503552 7.972650 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374862 26 C 11.312068 10.464111 9.485949 3.709129 4.818909 27 C 12.622414 11.674265 10.746387 4.846337 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128559 10.813845 10.113365 4.201940 3.503552 30 C 10.761067 9.499495 8.766032 2.820667 4.822045 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940801 4.081919 3.564119 5.754546 13.086030 35 H 6.217331 5.326223 5.866944 7.741626 14.255211 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180106 10.537797 9.466544 4.064181 5.617171 39 H 13.435882 12.586795 11.608308 5.807404 3.477006 40 H 12.605236 11.143426 10.553880 4.837747 3.484087 41 H 10.138128 8.736074 8.110923 2.452599 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629458 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675864 4.728207 5.817855 24 C 8.984566 7.655017 5.721407 4.781718 5.731444 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466136 10.066727 8.153650 7.278971 8.208653 27 C 12.719259 11.384056 9.385843 8.532781 9.397468 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970553 10.979502 8.725726 7.905502 8.529463 30 C 10.633693 9.609289 7.388169 6.536248 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893973 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587500 5.672426 6.775501 38 H 11.460890 9.914802 8.191440 7.325393 8.349446 39 H 13.600382 12.179928 10.264090 9.420153 10.329760 40 H 12.338905 11.504140 9.175758 8.395571 8.896442 41 H 9.903618 9.042856 6.749698 5.919388 6.462400 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473126 5.648861 6.066911 5.449584 4.267790 23 C 6.404379 7.597885 8.193759 7.742206 6.632962 24 C 6.512288 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811147 9.054548 8.380771 7.380130 26 C 8.933368 9.969979 10.305865 9.699068 8.690952 27 C 10.152224 11.125976 11.370042 10.721723 9.768520 28 C 10.383729 11.256234 11.329545 10.592241 9.718109 29 C 9.440806 10.249313 10.208753 9.403359 8.569494 30 C 8.119856 8.986001 9.014766 8.225624 7.324369 31 C 11.740388 12.564736 12.575977 11.820889 10.998219 32 H 4.669359 4.760288 4.955140 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255203 8.452214 9.126563 8.746872 7.656164 38 H 8.979745 10.084561 10.558440 10.036294 8.987206 39 H 11.034438 12.032147 12.335921 11.728334 10.764686 40 H 9.852336 10.562925 10.381876 9.516258 8.771439 41 H 7.449222 8.247591 8.163886 7.304164 6.439723 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090862 4.149327 3.778605 2.472138 1.397583 31 C 8.775982 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751313 7.325951 8.775357 34 H 3.866891 4.577497 6.214304 6.551384 7.915668 35 H 6.000130 7.045746 9.116605 8.856417 9.879500 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198256 4.836665 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045633 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580118 5.324621 5.508319 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434867 13.667857 13.848537 12.817803 11.498619 33 H 9.651455 10.999985 11.537587 10.821919 9.449272 34 H 8.924797 10.199844 10.571804 9.741477 8.399782 35 H 11.126925 12.143280 12.047513 10.909878 9.772592 36 H 6.239838 7.305652 7.291439 6.199179 4.905412 37 H 2.879744 4.209581 5.252777 5.286097 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309909 9.456478 9.568444 8.553119 7.270715 43 H 7.830578 9.082670 9.447206 8.639379 7.314571 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955947 4.951198 3.554330 0.000000 35 H 13.249058 5.565058 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824227 37 H 6.583625 10.697561 7.382786 6.956955 10.032734 38 H 4.569308 12.464790 9.394216 8.842038 11.410154 39 H 2.663251 14.570162 11.730623 11.014718 13.110647 40 H 2.666898 13.131339 11.434327 10.253405 11.023416 41 H 4.587896 10.720738 8.992292 7.842403 8.908606 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592993 2.212044 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519821 6.306834 4.943204 4.287525 0.000000 41 H 4.093588 4.774378 4.283360 4.942903 2.477055 42 H 2.681770 7.088142 8.474872 10.385134 8.891360 43 H 3.388164 6.151139 7.777190 9.899495 9.171062 41 42 43 41 H 0.000000 42 H 6.533112 0.000000 43 H 6.798375 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144972775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792384849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000027 -0.000015 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2638 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2857 2042. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000594 -0.000000063 -0.000000120 2 9 -0.000000679 0.000000976 0.000000258 3 9 0.000000512 -0.000000201 -0.000000008 4 8 -0.000000725 -0.000000123 -0.000000150 5 1 -0.000000775 0.000000188 -0.000000049 6 7 -0.000001016 -0.000000573 -0.000000352 7 7 -0.000000287 -0.000000597 -0.000000267 8 7 -0.000000497 -0.000000630 -0.000000302 9 7 0.000000237 -0.000000024 0.000000055 10 7 0.000001502 0.000000309 0.000000338 11 6 -0.000000615 -0.000000574 -0.000000301 12 6 -0.000000939 -0.000000602 -0.000000359 13 6 -0.000000248 -0.000000614 -0.000000267 14 6 -0.000000300 -0.000000203 -0.000000100 15 6 -0.000000166 0.000000189 0.000000017 16 6 -0.000000490 0.000000428 0.000000076 17 6 -0.000000381 0.000000681 0.000000196 18 6 0.000000052 0.000000703 0.000000261 19 6 0.000000378 0.000000405 0.000000232 20 6 0.000000277 0.000000158 0.000000102 21 6 0.000000025 -0.000000124 -0.000000030 22 6 -0.000000067 -0.000000063 -0.000000047 23 6 -0.000000374 0.000000028 -0.000000042 24 6 0.000000085 0.000000037 0.000000027 25 6 0.000000387 0.000000085 0.000000077 26 6 0.000000241 0.000000103 0.000000064 27 6 0.000000531 0.000000142 0.000000131 28 6 0.000000968 0.000000200 0.000000203 29 6 0.000001113 0.000000194 0.000000219 30 6 0.000000821 0.000000126 0.000000173 31 6 0.000001257 0.000000267 0.000000300 32 1 -0.000000556 -0.000000559 -0.000000286 33 1 -0.000001167 -0.000000596 -0.000000391 34 1 -0.000000816 0.000000430 0.000000039 35 1 0.000000130 0.000000963 0.000000362 36 1 0.000000367 -0.000000139 0.000000001 37 1 -0.000000567 0.000000038 -0.000000069 38 1 -0.000000100 0.000000058 0.000000008 39 1 0.000000412 0.000000161 0.000000123 40 1 0.000001453 0.000000227 0.000000299 41 1 0.000000933 0.000000124 0.000000186 42 1 0.000000075 -0.000000707 -0.000000248 43 1 -0.000000399 -0.000000829 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000040 RMS 0.000000009 Search for a local minimum. Step number 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 17 110 DE= -3.09D-11 DEPred=-7.27D-12 R= 4.26D+00 Trust test= 4.26D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00095 0.00393 0.00586 0.00708 0.01171 Eigenvalues --- 0.01212 0.01524 0.01609 0.01680 0.01842 Eigenvalues --- 0.01878 0.01933 0.02079 0.02116 0.02121 Eigenvalues --- 0.02122 0.02128 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02411 0.02428 0.02515 0.02543 Eigenvalues --- 0.02668 0.03181 0.03682 0.04409 0.05508 Eigenvalues --- 0.05612 0.06242 0.06337 0.07029 0.07677 Eigenvalues --- 0.08062 0.08299 0.09238 0.12810 0.13384 Eigenvalues --- 0.15290 0.15752 0.15856 0.15958 0.15978 Eigenvalues --- 0.16000 0.16005 0.16012 0.16028 0.16121 Eigenvalues --- 0.16281 0.16820 0.20730 0.21657 0.22054 Eigenvalues --- 0.22751 0.22975 0.23381 0.23620 0.23880 Eigenvalues --- 0.24014 0.24424 0.24801 0.24921 0.25014 Eigenvalues --- 0.25225 0.25444 0.25861 0.26276 0.27028 Eigenvalues --- 0.27754 0.30520 0.32907 0.34186 0.34695 Eigenvalues --- 0.34939 0.35452 0.35501 0.35797 0.35873 Eigenvalues --- 0.35928 0.35943 0.35975 0.36087 0.36300 Eigenvalues --- 0.36380 0.36479 0.37006 0.38059 0.40189 Eigenvalues --- 0.40935 0.41478 0.41972 0.42568 0.42988 Eigenvalues --- 0.43876 0.44730 0.45472 0.46164 0.46343 Eigenvalues --- 0.47239 0.47293 0.47424 0.48560 0.49437 Eigenvalues --- 0.50274 0.51850 0.52340 0.52700 0.53577 Eigenvalues --- 0.53782 0.54515 0.55460 0.56814 0.60456 Eigenvalues --- 0.62478 0.68243 1.28991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.58488479D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.49508871D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 -0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92499 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 -0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23346 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 -0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12899 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 0.00000 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0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93177 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 0.00000 0.00000 -0.00000 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0.00003 0.09921 D82 -3.04284 0.00000 0.00000 0.00003 0.00003 -3.04282 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.787442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229522 5.328495 7.763831 2 9 0 -0.197823 7.355244 1.466896 3 9 0 3.059959 10.104031 4.835246 4 8 0 2.796893 5.893055 5.092814 5 1 0 1.849047 5.717089 5.063907 6 7 0 4.816669 6.251632 1.482634 7 7 0 4.790277 8.247125 2.541873 8 7 0 4.713038 7.232797 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170285 9.202912 15.904723 11 6 0 4.854875 7.605707 1.393748 12 6 0 4.716541 6.055240 2.779321 13 6 0 4.480670 7.502122 4.824287 14 6 0 2.996150 7.285830 5.186105 15 6 0 2.089120 8.057262 4.171783 16 6 0 1.295020 7.348533 3.271148 17 6 0 0.562171 8.047816 2.329085 18 6 0 0.533568 9.442853 2.311027 19 6 0 1.361807 10.105887 3.179704 20 6 0 2.146568 9.442790 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261033 7.093778 7.631286 23 6 0 1.761904 5.489022 9.381824 24 6 0 1.653996 6.826239 9.752529 25 6 0 1.265335 7.314881 11.081501 26 6 0 1.073406 6.442490 12.155699 27 6 0 0.703936 6.924037 13.397268 28 6 0 0.521516 8.297122 13.582491 29 6 0 0.714197 9.178106 12.514746 30 6 0 1.083299 8.686671 11.277181 31 6 0 0.139714 8.798048 14.864293 32 1 0 4.938619 8.132760 0.458308 33 1 0 4.646397 5.110370 3.289492 34 1 0 1.287027 6.270082 3.235113 35 1 0 -0.182602 9.943222 1.668744 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578530 4.616985 9.986526 38 1 0 1.218550 5.378693 12.031856 39 1 0 0.557779 6.246525 14.225654 40 1 0 0.572814 10.238824 12.662262 41 1 0 1.235023 9.356937 10.444255 42 1 0 4.766971 8.530563 5.010635 43 1 0 5.078313 6.830238 5.437953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855578 5.134524 5.400649 4.152285 4.681670 7 N 6.507282 5.179978 3.420769 4.002815 4.627372 8 N 5.344461 5.290674 3.598214 2.868182 3.628299 9 N 2.595630 7.615569 4.749925 4.191102 4.206300 10 N 9.329754 14.555601 11.566323 11.690025 11.565118 11 C 7.256454 5.059430 4.615977 4.566350 5.106069 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410046 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486471 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045992 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641840 4.185421 2.858797 2.942182 23 C 1.691845 8.364772 6.607166 4.430582 4.324814 24 C 2.555267 8.506515 6.074564 4.887739 4.821974 25 C 3.985263 9.725384 7.072181 6.342840 6.253406 26 C 4.676120 10.802761 8.422726 7.290859 7.170866 27 C 6.050519 11.972172 9.432467 8.625969 8.497817 28 C 6.751803 12.173423 9.285629 9.112162 8.999176 29 C 6.299755 11.234304 8.082986 8.379394 8.293462 30 C 4.993477 9.982769 6.885828 6.999078 6.928893 31 C 8.174452 13.479090 10.526880 10.534770 10.414494 32 H 8.280927 5.291957 5.154886 5.575115 6.049170 33 H 5.090046 5.641612 5.462855 2.699117 3.367763 34 H 4.720610 2.551265 4.516955 2.423405 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123464 7.670593 5.202036 5.051295 38 H 4.386414 10.841183 8.804022 7.134847 7.004594 39 H 6.737408 12.829112 10.455670 9.409960 9.267431 40 H 7.130964 11.586421 8.213784 9.007152 8.933636 41 H 4.939843 9.308749 5.945547 6.563218 6.524849 42 H 4.926659 6.211976 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354968 13 C 3.583750 2.420806 1.437490 4.706779 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160523 2.848281 4.617141 12.003305 16 C 4.099267 3.681866 3.423734 5.548328 12.852745 17 C 4.695052 4.238147 4.371417 6.594990 13.644365 18 C 5.405097 4.427485 4.858784 6.835197 13.614021 19 C 5.447146 3.951738 4.421403 6.113810 12.848688 20 C 4.899709 3.279306 3.446514 5.019429 12.061804 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799088 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872646 7.990541 7.034088 1.341539 6.842957 25 C 10.289836 9.285448 8.391415 2.432634 5.374862 26 C 11.312062 10.464105 9.485941 3.709128 4.818909 27 C 12.622409 11.674260 10.746380 4.846336 3.499266 28 C 13.001496 11.837233 11.033775 5.046357 2.586853 29 C 12.128562 10.813850 10.113369 4.201941 3.503552 30 C 10.761070 9.499500 8.766037 2.820669 4.822045 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940799 4.081917 3.564118 5.754548 13.086033 35 H 6.217328 5.326220 5.866943 7.741631 14.255221 36 H 6.175047 4.658260 4.147243 2.549402 9.696140 37 H 9.245204 8.883473 7.722430 3.332453 7.688572 38 H 11.180097 10.537786 9.466531 4.064178 5.617172 39 H 13.435875 12.586786 11.608298 5.807403 3.477006 40 H 12.605241 11.143435 10.553888 4.837749 3.484087 41 H 10.138134 8.736084 8.110933 2.452602 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670597 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032783 3.690705 3.547421 2.562193 1.394286 17 C 4.415611 4.629456 4.677441 3.829810 2.393157 18 C 4.784370 5.403006 5.065819 4.356963 2.793209 19 C 4.652103 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774730 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721405 4.781718 5.731447 25 C 10.335469 9.078750 7.037482 6.144286 6.998139 26 C 11.466131 10.066720 8.153641 7.278970 8.208659 27 C 12.719255 11.384050 9.385835 8.532780 9.397474 28 C 12.954594 11.803929 9.644328 8.811686 9.543393 29 C 11.970557 10.979505 8.725731 7.905503 8.529463 30 C 10.633697 9.609293 7.388175 6.536250 7.203785 31 C 14.321661 13.210484 11.014764 10.203594 10.893976 32 H 1.076961 3.122900 4.434996 5.180979 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231319 3.466333 3.773957 2.785536 2.171339 35 H 5.560195 6.352274 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669680 7.991213 6.587498 5.672426 6.775503 38 H 11.460881 9.914790 8.191424 7.325390 8.349454 39 H 13.600376 12.179919 10.264078 9.420151 10.329768 40 H 12.338912 11.504146 9.175769 8.395574 8.896440 41 H 9.903626 9.042864 6.749711 5.919391 6.462395 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977060 4.245043 2.979393 22 C 4.473129 5.648864 6.066914 5.449586 4.267792 23 C 6.404383 7.597890 8.193764 7.742210 6.632964 24 C 6.512292 7.602096 7.967307 7.351428 6.275398 25 C 7.810481 8.811153 9.054555 8.380776 7.380133 26 C 8.933379 9.969994 10.305880 9.699079 8.690958 27 C 10.152235 11.125990 11.370057 10.721734 9.768525 28 C 10.383733 11.256241 11.329552 10.592247 9.718112 29 C 9.440804 10.249310 10.208751 9.403360 8.569495 30 C 8.119852 8.985997 9.014763 8.225623 7.324369 31 C 11.740393 12.564743 12.575984 11.820895 10.998223 32 H 4.669357 4.760285 4.955136 4.908443 4.749285 33 H 4.030067 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255207 8.452218 9.126567 8.746876 7.656166 38 H 8.979761 10.084583 10.558462 10.036308 8.987212 39 H 11.034453 12.032167 12.335941 11.728348 10.764693 40 H 9.852329 10.562916 10.381869 9.516254 8.771439 41 H 7.449211 8.247577 8.163874 7.304157 6.439721 42 H 4.059243 5.010400 5.103122 4.174817 2.929770 43 H 4.390556 5.616325 6.103944 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722811 3.012890 2.501914 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452575 5.530398 4.951992 3.747577 2.414446 30 C 5.090864 4.149328 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943756 11.270056 33 H 4.655812 5.336201 6.751310 7.325949 8.775355 34 H 3.866892 4.577499 6.214308 6.551388 7.915672 35 H 6.000131 7.045750 9.116612 8.856424 9.879508 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198252 4.836662 2.707411 2.735020 2.157357 39 H 8.142845 6.863279 5.048407 4.641832 3.395250 40 H 6.929777 6.168641 5.893711 4.613159 3.395267 41 H 4.454839 3.753316 4.045631 2.656775 2.139391 42 H 2.697117 3.900243 6.114630 5.922913 7.112999 43 H 2.834315 3.580116 5.324617 5.508314 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434863 13.667854 13.848537 12.817807 11.498623 33 H 9.651447 10.999978 11.537585 10.821921 9.449274 34 H 8.924808 10.199855 10.571808 9.741474 8.399778 35 H 11.126945 12.143299 12.047522 10.909876 9.772589 36 H 6.239836 7.305650 7.291440 6.199182 4.905416 37 H 2.879744 4.209580 5.252775 5.286094 4.298068 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309898 9.456468 9.568443 8.553126 7.270723 43 H 7.830564 9.082657 9.447203 8.639385 7.314579 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955951 4.951196 3.554329 0.000000 35 H 13.249069 5.565054 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824228 37 H 6.583623 10.697560 7.382784 6.956959 10.032740 38 H 4.569308 12.464782 9.394204 8.842055 11.410181 39 H 2.663251 14.570156 11.730614 11.014733 13.110672 40 H 2.666898 13.131346 11.434332 10.253397 11.023406 41 H 4.587896 10.720745 8.992299 7.842392 8.908591 42 H 10.889336 4.572897 3.830742 4.513564 6.136947 43 H 10.822103 5.149072 2.785747 4.420421 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592988 2.212048 0.000000 39 H 8.304558 4.654841 2.450001 0.000000 40 H 6.519826 6.306830 4.943204 4.287525 0.000000 41 H 4.093595 4.774375 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474853 10.385120 8.891374 43 H 3.388164 6.151136 7.777166 9.899476 9.171075 41 42 43 41 H 0.000000 42 H 6.533130 0.000000 43 H 6.798393 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371199 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144534597 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791946653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000025 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2015 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 984. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000612 -0.000000044 -0.000000089 2 9 -0.000000685 0.000000961 0.000000243 3 9 0.000000564 -0.000000158 0.000000032 4 8 -0.000000670 -0.000000066 -0.000000153 5 1 -0.000000836 0.000000164 -0.000000051 6 7 -0.000001018 -0.000000554 -0.000000377 7 7 -0.000000288 -0.000000624 -0.000000270 8 7 -0.000000509 -0.000000628 -0.000000324 9 7 0.000000253 -0.000000005 -0.000000037 10 7 0.000001509 0.000000302 0.000000320 11 6 -0.000000610 -0.000000572 -0.000000294 12 6 -0.000000925 -0.000000583 -0.000000332 13 6 -0.000000282 -0.000000623 -0.000000243 14 6 -0.000000227 -0.000000158 -0.000000121 15 6 -0.000000177 0.000000056 0.000000064 16 6 -0.000000474 0.000000438 0.000000085 17 6 -0.000000346 0.000000718 0.000000219 18 6 0.000000080 0.000000727 0.000000289 19 6 0.000000300 0.000000429 0.000000147 20 6 0.000000224 0.000000135 0.000000070 21 6 0.000000009 -0.000000127 -0.000000106 22 6 -0.000000087 -0.000000059 0.000000036 23 6 -0.000000344 -0.000000007 -0.000000072 24 6 0.000000076 -0.000000002 0.000000051 25 6 0.000000375 0.000000099 0.000000095 26 6 0.000000231 0.000000086 0.000000077 27 6 0.000000512 0.000000171 0.000000133 28 6 0.000000969 0.000000188 0.000000210 29 6 0.000001122 0.000000191 0.000000254 30 6 0.000000835 0.000000141 0.000000168 31 6 0.000001257 0.000000264 0.000000288 32 1 -0.000000556 -0.000000564 -0.000000289 33 1 -0.000001168 -0.000000602 -0.000000388 34 1 -0.000000823 0.000000436 0.000000047 35 1 0.000000133 0.000000952 0.000000387 36 1 0.000000367 -0.000000143 0.000000010 37 1 -0.000000560 0.000000040 -0.000000074 38 1 -0.000000116 0.000000057 0.000000006 39 1 0.000000403 0.000000155 0.000000118 40 1 0.000001463 0.000000233 0.000000297 41 1 0.000000944 0.000000128 0.000000186 42 1 0.000000077 -0.000000725 -0.000000250 43 1 -0.000000388 -0.000000832 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001509 RMS 0.000000475 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 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 17 111 DE= 2.05D-11 DEPred=-1.79D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00082 0.00403 0.00591 0.00727 0.01177 Eigenvalues --- 0.01214 0.01525 0.01611 0.01680 0.01842 Eigenvalues --- 0.01878 0.01934 0.02079 0.02117 0.02121 Eigenvalues --- 0.02126 0.02129 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02362 0.02415 0.02427 0.02515 0.02543 Eigenvalues --- 0.02673 0.03180 0.03685 0.04419 0.05509 Eigenvalues --- 0.05613 0.06274 0.06352 0.07032 0.07681 Eigenvalues --- 0.08063 0.08295 0.09237 0.12810 0.13387 Eigenvalues --- 0.15300 0.15761 0.15857 0.15963 0.15979 Eigenvalues --- 0.16001 0.16005 0.16012 0.16030 0.16121 Eigenvalues --- 0.16304 0.16828 0.20741 0.21753 0.22066 Eigenvalues --- 0.22754 0.22975 0.23394 0.23621 0.23881 Eigenvalues --- 0.24021 0.24430 0.24805 0.24921 0.25014 Eigenvalues --- 0.25229 0.25451 0.25860 0.26272 0.27019 Eigenvalues --- 0.27748 0.30507 0.32899 0.34188 0.34703 Eigenvalues --- 0.34939 0.35447 0.35500 0.35797 0.35873 Eigenvalues --- 0.35929 0.35944 0.35975 0.36086 0.36300 Eigenvalues --- 0.36381 0.36477 0.37000 0.38047 0.40268 Eigenvalues --- 0.40938 0.41480 0.41982 0.42565 0.42989 Eigenvalues --- 0.43892 0.44729 0.45476 0.46163 0.46339 Eigenvalues --- 0.47239 0.47291 0.47416 0.48548 0.49432 Eigenvalues --- 0.50268 0.51857 0.52340 0.52702 0.53582 Eigenvalues --- 0.53790 0.54514 0.55452 0.56813 0.60453 Eigenvalues --- 0.62465 0.68272 1.28993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.28890841D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.15174903D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 -0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 0.00000 0.00000 1.94690 A50 2.10277 -0.00000 0.00000 -0.00000 -0.00000 2.10277 A51 2.23346 0.00000 0.00000 0.00000 0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 0.00000 0.00000 0.00000 0.00000 2.19114 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08042 0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A59 2.10375 0.00000 0.00000 0.00000 0.00000 2.10375 A60 2.07353 -0.00000 0.00000 -0.00000 -0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 -0.00000 0.00000 0.00000 0.00000 2.09605 A67 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 0.00000 0.00000 2.10515 A71 2.07482 0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 -0.00000 0.00000 -0.00000 -0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 0.00000 0.00000 0.00000 0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 0.00000 0.00000 -0.00312 D4 3.12899 -0.00000 0.00000 0.00001 0.00001 3.12900 D5 -2.86826 -0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 -0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 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0.00000 -0.00006 -0.00006 0.09915 D82 -3.04282 -0.00000 0.00000 -0.00006 -0.00006 -3.04288 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00001 -0.00001 0.01110 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D93 3.13252 0.00000 0.00000 0.00001 0.00001 3.13253 D94 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00633 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 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=-6.169774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229543 5.328495 7.763834 2 9 0 -0.197830 7.355217 1.466907 3 9 0 3.059944 10.104033 4.835241 4 8 0 2.796910 5.893055 5.092816 5 1 0 1.849066 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482630 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232810 3.431500 9 7 0 1.925696 7.700852 8.772244 10 7 0 -0.170291 9.202917 15.904718 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055253 2.779318 13 6 0 4.480674 7.502134 4.824284 14 6 0 2.996156 7.285832 5.186105 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348519 3.271155 17 6 0 0.562161 8.047796 2.329093 18 6 0 0.533547 9.442832 2.311034 19 6 0 1.361783 10.105874 3.179708 20 6 0 2.146554 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761920 5.489021 9.381827 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073344 6.442485 12.155683 27 6 0 0.703873 6.924034 13.397251 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714256 9.178113 12.514757 30 6 0 1.083359 8.686677 11.277194 31 6 0 0.139710 8.798052 14.864288 32 1 0 4.938609 8.132773 0.458303 33 1 0 4.646415 5.110383 3.289490 34 1 0 1.287035 6.270068 3.235121 35 1 0 -0.182632 9.943194 1.668756 36 1 0 2.664568 8.883028 6.637770 37 1 0 1.578557 4.616983 9.986529 38 1 0 1.218435 5.378682 12.031829 39 1 0 0.557666 6.246518 14.225625 40 1 0 0.572920 10.238836 12.662285 41 1 0 1.235130 9.356946 10.444280 42 1 0 4.766968 8.530577 5.010630 43 1 0 5.078323 6.830255 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227039 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134529 5.400648 4.152286 4.681671 7 N 6.507283 5.179982 3.420767 4.002815 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628298 9 N 2.595629 7.615561 4.749925 4.191102 4.206298 10 N 9.329756 14.555588 11.566320 11.690025 11.565117 11 C 7.256456 5.059436 4.615976 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293396 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456222 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364763 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887739 4.821972 25 C 3.985263 9.725372 7.072180 6.342841 6.253404 26 C 4.676120 10.802725 8.422730 7.290859 7.170855 27 C 6.050520 11.972138 9.432469 8.625970 8.497808 28 C 6.751804 12.173411 9.285627 9.112162 8.999175 29 C 6.299756 11.234315 8.082979 8.379395 8.293469 30 C 4.993478 9.982783 6.885822 6.999079 6.928901 31 C 8.174453 13.479077 10.526877 10.534770 10.414492 32 H 8.280929 5.291964 5.154884 5.575116 6.049171 33 H 5.090049 5.641613 5.462854 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423405 1.991519 35 H 8.016484 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123455 7.670593 5.202036 5.051292 38 H 4.386415 10.841128 8.804032 7.134848 7.004575 39 H 6.737409 12.829063 10.455675 9.409960 9.267416 40 H 7.130966 11.586449 8.213774 9.007153 8.933649 41 H 4.939844 9.308786 5.945536 6.563220 6.524866 42 H 4.926661 6.211978 2.328187 3.293085 4.053733 43 H 3.972477 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939231 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548322 12.852737 17 C 4.695056 4.238151 4.371419 6.594983 13.644354 18 C 5.405101 4.427490 4.858787 6.835189 13.614007 19 C 5.447149 3.951742 4.421405 6.113804 12.848676 20 C 4.899710 3.279307 3.446514 5.019426 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312073 10.464117 9.485956 3.709130 4.818909 27 C 12.622418 11.674271 10.746393 4.846337 3.499266 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128556 10.813840 10.113360 4.201939 3.503552 30 C 10.761064 9.499490 8.766027 2.820666 4.822045 31 C 14.402325 13.182309 12.412654 6.442561 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940803 4.081920 3.564120 5.754543 13.086027 35 H 6.217334 5.326226 5.866946 7.741621 14.255202 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722431 3.332453 7.688577 38 H 11.180115 10.537809 9.466558 4.064183 5.617171 39 H 13.435889 12.586803 11.608318 5.807405 3.477006 40 H 12.605230 11.143417 10.553871 4.837746 3.484087 41 H 10.138122 8.736064 8.110912 2.452596 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584743 2.540366 1.564180 0.000000 16 C 4.032787 3.690707 3.547422 2.562193 1.394286 17 C 4.415616 4.629459 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356963 2.793209 19 C 4.652107 5.274685 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127819 2.572947 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335471 9.078753 7.037486 6.144286 6.998135 26 C 11.466141 10.066733 8.153659 7.278973 8.208648 27 C 12.719263 11.384062 9.385850 8.532782 9.397463 28 C 12.954594 11.803932 9.644330 8.811686 9.543387 29 C 11.970549 10.979499 8.725720 7.905500 8.529464 30 C 10.633690 9.609286 7.388162 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352277 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669682 7.991215 6.587500 5.672426 6.775500 38 H 11.460899 9.914813 8.191456 7.325397 8.349439 39 H 13.600389 12.179936 10.264102 9.420155 10.329754 40 H 12.338899 11.504133 9.175747 8.395568 8.896445 41 H 9.903611 9.042848 6.749684 5.919385 6.462405 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977057 4.245041 2.979391 22 C 4.473125 5.648859 6.066909 5.449582 4.267789 23 C 6.404377 7.597881 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967297 7.351421 6.275395 25 C 7.810474 8.811143 9.054543 8.380767 7.380128 26 C 8.933357 9.969965 10.305851 9.699059 8.690948 27 C 10.152215 11.125962 11.370029 10.721713 9.768515 28 C 10.383725 11.256230 11.329539 10.592236 9.718106 29 C 9.440810 10.249318 10.208756 9.403360 8.569494 30 C 8.119861 8.986008 9.014770 8.225626 7.324369 31 C 11.740385 12.564731 12.575970 11.820884 10.998216 32 H 4.669361 4.760292 4.955143 4.908447 4.749287 33 H 4.030067 5.121707 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855437 3.892402 2.678682 37 H 7.255201 8.452211 9.126559 8.746870 7.656163 38 H 8.979729 10.084540 10.558420 10.036281 8.987200 39 H 11.034424 12.032128 12.335902 11.728321 10.764680 40 H 9.852344 10.562937 10.381886 9.516263 8.771441 41 H 7.449234 8.247607 8.163901 7.304173 6.439727 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090860 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481393 7.726615 9.834126 9.943758 11.270057 33 H 4.655812 5.336203 6.751314 7.325953 8.775359 34 H 3.866890 4.577495 6.214301 6.551382 7.915665 35 H 6.000128 7.045743 9.116600 8.856412 9.879494 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198260 4.836667 2.707409 2.735022 2.157357 39 H 8.142850 6.863282 5.048407 4.641833 3.395250 40 H 6.929770 6.168637 5.893715 4.613159 3.395267 41 H 4.454831 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114633 5.922917 7.113003 43 H 2.834317 3.580119 5.324623 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434871 13.667860 13.848537 12.817799 11.498616 33 H 9.651461 10.999991 11.537588 10.821916 9.449268 34 H 8.924786 10.199835 10.571801 9.741481 8.399787 35 H 11.126908 12.143262 12.047505 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199176 4.905409 37 H 2.879743 4.209581 5.252780 5.286100 4.298074 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309920 9.456487 9.568445 8.553111 7.270707 43 H 7.830592 9.082681 9.447208 8.639371 7.314563 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955944 4.951200 3.554330 0.000000 35 H 13.249050 5.565063 7.021576 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505905 5.824225 37 H 6.583628 10.697561 7.382787 6.956953 10.032730 38 H 4.569308 12.464799 9.394228 8.842021 11.410129 39 H 2.663251 14.570167 11.730632 11.014704 13.110623 40 H 2.666899 13.131333 11.434320 10.253414 11.023427 41 H 4.587896 10.720731 8.992284 7.842415 8.908623 42 H 10.889337 4.572897 3.830742 4.513566 6.136950 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592998 2.212040 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519815 6.306838 4.943204 4.287525 0.000000 41 H 4.093581 4.774382 4.283360 4.942903 2.477055 42 H 2.681771 7.088143 8.474891 10.385148 8.891345 43 H 3.388165 6.151140 7.777214 9.899513 9.171048 41 42 43 41 H 0.000000 42 H 6.533094 0.000000 43 H 6.798356 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145107987 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792520081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000052 -0.000029 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1216 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2104 1825. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000573 -0.000000071 -0.000000157 2 9 -0.000000679 0.000000987 0.000000266 3 9 0.000000514 -0.000000206 -0.000000007 4 8 -0.000000798 -0.000000145 -0.000000142 5 1 -0.000000702 0.000000197 -0.000000043 6 7 -0.000001013 -0.000000585 -0.000000332 7 7 -0.000000269 -0.000000591 -0.000000244 8 7 -0.000000484 -0.000000602 -0.000000267 9 7 0.000000232 0.000000003 0.000000119 10 7 0.000001493 0.000000316 0.000000358 11 6 -0.000000636 -0.000000593 -0.000000314 12 6 -0.000000942 -0.000000612 -0.000000384 13 6 -0.000000240 -0.000000602 -0.000000303 14 6 -0.000000359 -0.000000254 -0.000000069 15 6 -0.000000157 0.000000312 -0.000000033 16 6 -0.000000493 0.000000415 0.000000101 17 6 -0.000000406 0.000000690 0.000000182 18 6 0.000000016 0.000000684 0.000000241 19 6 0.000000424 0.000000369 0.000000272 20 6 0.000000276 0.000000117 0.000000102 21 6 0.000000048 -0.000000125 0.000000046 22 6 -0.000000052 -0.000000084 -0.000000140 23 6 -0.000000403 0.000000023 -0.000000003 24 6 0.000000091 0.000000067 -0.000000038 25 6 0.000000398 0.000000073 0.000000087 26 6 0.000000235 0.000000112 0.000000082 27 6 0.000000537 0.000000159 0.000000140 28 6 0.000000952 0.000000230 0.000000248 29 6 0.000001097 0.000000167 0.000000234 30 6 0.000000813 0.000000135 0.000000179 31 6 0.000001284 0.000000240 0.000000227 32 1 -0.000000555 -0.000000549 -0.000000284 33 1 -0.000001161 -0.000000597 -0.000000396 34 1 -0.000000804 0.000000443 0.000000018 35 1 0.000000144 0.000000959 0.000000347 36 1 0.000000371 -0.000000143 -0.000000007 37 1 -0.000000578 0.000000029 -0.000000052 38 1 -0.000000082 0.000000049 -0.000000002 39 1 0.000000416 0.000000172 0.000000115 40 1 0.000001451 0.000000214 0.000000297 41 1 0.000000931 0.000000119 0.000000173 42 1 0.000000076 -0.000000697 -0.000000247 43 1 -0.000000414 -0.000000822 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001493 RMS 0.000000476 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 0.000000023 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 17 112 DE= 5.91D-12 DEPred=-6.17D-12 R=-9.58D-01 Trust test=-9.58D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00404 0.00584 0.00705 0.01177 Eigenvalues --- 0.01214 0.01521 0.01610 0.01679 0.01842 Eigenvalues --- 0.01878 0.01928 0.02079 0.02104 0.02117 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02219 Eigenvalues --- 0.02228 0.02233 0.02254 0.02259 0.02305 Eigenvalues --- 0.02362 0.02408 0.02427 0.02515 0.02543 Eigenvalues --- 0.02666 0.03180 0.03685 0.04414 0.05508 Eigenvalues --- 0.05606 0.06231 0.06316 0.07011 0.07672 Eigenvalues --- 0.08059 0.08295 0.09236 0.12802 0.13388 Eigenvalues --- 0.15267 0.15759 0.15840 0.15956 0.15977 Eigenvalues --- 0.16000 0.16005 0.16012 0.16027 0.16116 Eigenvalues --- 0.16260 0.16805 0.20708 0.21710 0.22062 Eigenvalues --- 0.22739 0.22975 0.23367 0.23620 0.23868 Eigenvalues --- 0.24008 0.24428 0.24799 0.24921 0.25014 Eigenvalues --- 0.25209 0.25448 0.25852 0.26200 0.27007 Eigenvalues --- 0.27742 0.30501 0.32887 0.34159 0.34654 Eigenvalues --- 0.34937 0.35435 0.35500 0.35797 0.35873 Eigenvalues --- 0.35928 0.35942 0.35974 0.36076 0.36296 Eigenvalues --- 0.36371 0.36472 0.36920 0.37955 0.40260 Eigenvalues --- 0.40924 0.41472 0.41967 0.42564 0.42985 Eigenvalues --- 0.43884 0.44721 0.45475 0.46162 0.46329 Eigenvalues --- 0.47239 0.47290 0.47388 0.48529 0.49432 Eigenvalues --- 0.50229 0.51861 0.52338 0.52697 0.53478 Eigenvalues --- 0.53764 0.54510 0.55442 0.56806 0.60442 Eigenvalues --- 0.62423 0.68181 1.28985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.30934298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01002298D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 -0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 0.00000 0.00000 0.00000 0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 -0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 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-3.13457 D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11109 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 -0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 -0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00001 0.00001 -3.12253 D78 0.00685 0.00000 0.00000 0.00001 0.00001 0.00686 D79 -3.05523 0.00000 0.00000 0.00007 0.00007 -3.05517 D80 0.08593 0.00000 0.00000 0.00007 0.00007 0.08599 D81 0.09915 0.00000 0.00000 0.00007 0.00007 0.09922 D82 -3.04288 0.00000 0.00000 0.00007 0.00007 -3.04281 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13253 -0.00000 0.00000 -0.00001 -0.00001 3.13252 D94 -0.00633 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 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=-1.074366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229519 5.328495 7.763830 2 9 0 -0.197822 7.355249 1.466894 3 9 0 3.059963 10.104031 4.835246 4 8 0 2.796890 5.893055 5.092814 5 1 0 1.849045 5.717090 5.063907 6 7 0 4.816668 6.251631 1.482634 7 7 0 4.790279 8.247123 2.541873 8 7 0 4.713038 7.232794 3.431504 9 7 0 1.925694 7.700853 8.772245 10 7 0 -0.170284 9.202911 15.904724 11 6 0 4.854875 7.605706 1.393749 12 6 0 4.716540 6.055238 2.779321 13 6 0 4.480670 7.502119 4.824288 14 6 0 2.996149 7.285830 5.186105 15 6 0 2.089120 8.057263 4.171782 16 6 0 1.295020 7.348535 3.271148 17 6 0 0.562172 8.047820 2.329084 18 6 0 0.533572 9.442856 2.311026 19 6 0 1.361811 10.105889 3.179704 20 6 0 2.146571 9.442791 4.069954 21 6 0 2.645191 7.810112 6.511781 22 6 0 2.261032 7.093777 7.631286 23 6 0 1.761901 5.489022 9.381824 24 6 0 1.653995 6.826239 9.752529 25 6 0 1.265334 7.314881 11.081501 26 6 0 1.073417 6.442491 12.155701 27 6 0 0.703947 6.924038 13.397271 28 6 0 0.521516 8.297122 13.582491 29 6 0 0.714187 9.178105 12.514743 30 6 0 1.083288 8.686670 11.277179 31 6 0 0.139715 8.798048 14.864293 32 1 0 4.938620 8.132758 0.458309 33 1 0 4.646394 5.110368 3.289492 34 1 0 1.287026 6.270084 3.235112 35 1 0 -0.182597 9.943226 1.668743 36 1 0 2.664572 8.883026 6.637772 37 1 0 1.578525 4.616986 9.986525 38 1 0 1.218569 5.378695 12.031860 39 1 0 0.557799 6.246527 14.225659 40 1 0 0.572795 10.238822 12.662258 41 1 0 1.235005 9.356935 10.444251 42 1 0 4.766972 8.530560 5.010635 43 1 0 5.078312 6.830235 5.437954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046354 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754152 4.451036 4.556737 0.964474 0.000000 6 N 6.855577 5.134523 5.400649 4.152285 4.681670 7 N 6.507282 5.179977 3.420769 4.002815 4.627372 8 N 5.344462 5.290674 3.598214 2.868182 3.628299 9 N 2.595630 7.615570 4.749925 4.191102 4.206300 10 N 9.329754 14.555602 11.566324 11.690025 11.565118 11 C 7.256453 5.059430 4.615977 4.566350 5.106069 12 C 5.617718 5.250090 4.833611 3.010582 3.681875 13 C 4.293394 5.760377 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513168 3.611004 2.360504 2.456223 2.515935 16 C 5.013785 2.341784 3.626869 2.773536 2.486472 17 C 6.301685 1.341870 4.092409 4.156342 3.816752 18 C 7.038272 2.367615 3.632009 5.045993 4.815615 19 C 6.677621 3.596136 2.371612 4.844317 4.800955 20 C 5.529831 4.077981 1.362790 3.750971 3.867468 21 C 2.810486 5.808658 2.871388 2.389893 2.666632 22 C 1.770532 6.641841 4.185421 2.858797 2.942182 23 C 1.691845 8.364773 6.607165 4.430582 4.324814 24 C 2.555267 8.506516 6.074564 4.887739 4.821974 25 C 3.985263 9.725385 7.072181 6.342840 6.253406 26 C 4.676119 10.802767 8.422725 7.290859 7.170868 27 C 6.050519 11.972177 9.432466 8.625969 8.497819 28 C 6.751802 12.173424 9.285630 9.112162 8.999176 29 C 6.299754 11.234301 8.082987 8.379394 8.293460 30 C 4.993477 9.982766 6.885829 6.999078 6.928892 31 C 8.174451 13.479091 10.526881 10.534770 10.414494 32 H 8.280927 5.291956 5.154886 5.575115 6.049170 33 H 5.090046 5.641612 5.462855 2.699117 3.367763 34 H 4.720611 2.551265 4.516955 2.423406 1.991521 35 H 8.016491 2.595881 4.535063 6.083214 5.789208 36 H 3.753928 6.104537 2.212754 3.368135 3.628400 37 H 2.422893 9.123464 7.670593 5.202036 5.051295 38 H 4.386413 10.841192 8.804021 7.134846 7.004598 39 H 6.737408 12.829119 10.455669 9.409960 9.267434 40 H 7.130964 11.586415 8.213786 9.007152 8.933634 41 H 4.939843 9.308742 5.945549 6.563218 6.524846 42 H 4.926659 6.211975 2.328187 3.293085 4.053733 43 H 3.972473 6.624390 3.892907 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974735 6.879083 6.042506 0.000000 10 N 15.542729 14.285884 13.539180 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939229 15.439290 12 C 1.315292 2.205942 1.346103 6.812636 14.354967 13 C 3.583750 2.420806 1.437490 4.706778 12.136727 14 C 4.254357 3.336907 2.455432 3.765437 11.339766 15 C 4.234541 3.160523 2.848281 4.617141 12.003305 16 C 4.099266 3.681865 3.423734 5.548328 12.852746 17 C 4.695051 4.238146 4.371417 6.594991 13.644366 18 C 5.405096 4.427485 4.858784 6.835198 13.614022 19 C 5.447145 3.951738 4.421403 6.113810 12.848689 20 C 4.899709 3.279305 3.446514 5.019429 12.061805 21 C 5.695305 4.533492 3.754650 2.374723 9.904250 22 C 6.711662 5.799087 4.865164 1.335208 8.877473 23 C 8.503551 7.972648 6.867041 2.300133 7.750777 24 C 8.872645 7.990541 7.034087 1.341539 6.842957 25 C 10.289835 9.285448 8.391415 2.432634 5.374862 26 C 11.312061 10.464103 9.485939 3.709128 4.818909 27 C 12.622408 11.674259 10.746378 4.846336 3.499266 28 C 13.001496 11.837233 11.033774 5.046357 2.586853 29 C 12.128563 10.813852 10.113371 4.201942 3.503552 30 C 10.761071 9.499502 8.766039 2.820669 4.822045 31 C 14.402324 13.182310 12.412653 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853575 16.304535 33 H 2.143877 3.227827 2.128216 6.646308 14.110046 34 H 3.940798 4.081916 3.564118 5.754549 13.086034 35 H 6.217328 5.326220 5.866942 7.741632 14.255223 36 H 6.175047 4.658260 4.147243 2.549402 9.696141 37 H 9.245204 8.883474 7.722430 3.332453 7.688571 38 H 11.180094 10.537782 9.466526 4.064177 5.617172 39 H 13.435873 12.586784 11.608295 5.807403 3.477006 40 H 12.605243 11.143438 10.553892 4.837750 3.484087 41 H 10.138136 8.736088 8.110937 2.452603 5.640508 42 H 4.200331 2.485089 2.044691 4.786542 11.979554 43 H 4.005970 3.236946 2.078778 4.670597 11.946993 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945982 3.584743 2.540365 1.564180 0.000000 16 C 4.032782 3.690705 3.547421 2.562193 1.394286 17 C 4.415611 4.629456 4.677441 3.829810 2.393157 18 C 4.784369 5.403006 5.065819 4.356963 2.793209 19 C 4.652102 5.274683 4.383098 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512265 1.468149 2.417828 22 C 6.774729 5.536212 3.601774 2.560506 3.595277 23 C 8.823615 7.255586 5.675861 4.728207 5.817857 24 C 8.984565 7.655015 5.721404 4.781718 5.731447 25 C 10.335469 9.078750 7.037482 6.144286 6.998140 26 C 11.466129 10.066718 8.153638 7.278969 8.208660 27 C 12.719254 11.384049 9.385832 8.532779 9.397475 28 C 12.954593 11.803929 9.644327 8.811686 9.543393 29 C 11.970558 10.979507 8.725734 7.905504 8.529462 30 C 10.633698 9.609294 7.388177 6.536250 7.203784 31 C 14.321661 13.210483 11.014764 10.203594 10.893977 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846672 3.324618 4.000284 34 H 4.231318 3.466333 3.773957 2.785536 2.171339 35 H 5.560194 6.352273 6.136980 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991214 6.587499 5.672426 6.775503 38 H 11.460878 9.914786 8.191418 7.325389 8.349456 39 H 13.600373 12.179917 10.264074 9.420151 10.329770 40 H 12.338915 11.504149 9.175773 8.395575 8.896439 41 H 9.903628 9.042867 6.749716 5.919392 6.462393 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540864 4.678721 4.977061 4.245044 2.979393 22 C 4.473129 5.648864 6.066914 5.449587 4.267792 23 C 6.404384 7.597890 8.193765 7.742210 6.632964 24 C 6.512293 7.602096 7.967308 7.351428 6.275399 25 C 7.810482 8.811154 9.054556 8.380777 7.380133 26 C 8.933382 9.969998 10.305884 9.699081 8.690959 27 C 10.152238 11.125994 11.370061 10.721736 9.768527 28 C 10.383734 11.256242 11.329553 10.592248 9.718113 29 C 9.440802 10.249308 10.208749 9.403359 8.569495 30 C 8.119850 8.985994 9.014760 8.225622 7.324369 31 C 11.740393 12.564744 12.575985 11.820896 10.998223 32 H 4.669356 4.760284 4.955135 4.908442 4.749285 33 H 4.030067 5.121706 6.053359 5.979613 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388728 2.140864 1.084341 2.166716 3.382495 36 H 3.945186 4.866461 4.855440 3.892404 2.678684 37 H 7.255207 8.452219 9.126568 8.746876 7.656166 38 H 8.979766 10.084590 10.558468 10.036312 8.987214 39 H 11.034457 12.032173 12.335947 11.728352 10.764694 40 H 9.852326 10.562911 10.381864 9.516252 8.771438 41 H 7.449207 8.247571 8.163868 7.304153 6.439719 42 H 4.059243 5.010399 5.103122 4.174817 2.929770 43 H 4.390556 5.616324 6.103943 5.444445 4.158362 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528869 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543470 1.468330 0.000000 26 C 6.016203 4.722810 3.012891 2.501913 1.397070 27 C 7.208573 5.974940 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202844 4.256126 2.788013 29 C 6.452576 5.530398 4.951992 3.747577 2.414446 30 C 5.090865 4.149328 3.778603 2.472138 1.397583 31 C 8.775983 7.727931 6.605953 5.684295 4.216198 32 H 6.481392 7.726613 9.834124 9.943756 11.270055 33 H 4.655812 5.336201 6.751310 7.325948 8.775354 34 H 3.866892 4.577499 6.214308 6.551389 7.915673 35 H 6.000132 7.045750 9.116613 8.856425 9.879510 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928429 38 H 6.198251 4.836661 2.707411 2.735020 2.157357 39 H 8.142844 6.863279 5.048407 4.641832 3.395250 40 H 6.929778 6.168641 5.893711 4.613159 3.395267 41 H 4.454841 3.753317 4.045630 2.656775 2.139391 42 H 2.697117 3.900242 6.114630 5.922912 7.112999 43 H 2.834315 3.580115 5.324617 5.508314 6.828126 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434862 13.667852 13.848537 12.817808 11.498624 33 H 9.651445 10.999977 11.537584 10.821922 9.449276 34 H 8.924811 10.199858 10.571808 9.741472 8.399776 35 H 11.126950 12.143304 12.047524 10.909874 9.772586 36 H 6.239835 7.305650 7.291440 6.199183 4.905417 37 H 2.879744 4.209580 5.252774 5.286092 4.298067 38 H 1.080772 2.125387 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080219 2.142014 41 H 3.383661 3.862815 3.388336 2.142468 1.079834 42 H 8.309895 9.456465 9.568443 8.553129 7.270727 43 H 7.830559 9.082653 9.447202 8.639388 7.314582 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957051 4.151606 0.000000 34 H 11.955951 4.951195 3.554329 0.000000 35 H 13.249070 5.565052 7.021574 4.255030 0.000000 36 H 8.605683 6.627213 5.419552 4.505906 5.824229 37 H 6.583622 10.697560 7.382785 6.956959 10.032741 38 H 4.569308 12.464780 9.394200 8.842061 11.410189 39 H 2.663251 14.570154 11.730611 11.014738 13.110679 40 H 2.666898 13.131348 11.434334 10.253394 11.023401 41 H 4.587896 10.720747 8.992302 7.842387 8.908584 42 H 10.889336 4.572897 3.830743 4.513564 6.136946 43 H 10.822102 5.149072 2.785747 4.420421 7.181561 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592986 2.212050 0.000000 39 H 8.304557 4.654841 2.450001 0.000000 40 H 6.519828 6.306829 4.943204 4.287525 0.000000 41 H 4.093597 4.774373 4.283360 4.942904 2.477055 42 H 2.681770 7.088141 8.474846 10.385115 8.891379 43 H 3.388164 6.151137 7.777158 9.899471 9.171081 41 42 43 41 H 0.000000 42 H 6.533136 0.000000 43 H 6.798399 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371200 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144682789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792094837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000061 0.000035 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2002 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2897 842. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000606 -0.000000041 -0.000000072 2 9 -0.000000687 0.000000956 0.000000246 3 9 0.000000586 -0.000000137 0.000000052 4 8 -0.000000647 -0.000000054 -0.000000161 5 1 -0.000000866 0.000000162 -0.000000057 6 7 -0.000001007 -0.000000549 -0.000000383 7 7 -0.000000298 -0.000000631 -0.000000277 8 7 -0.000000509 -0.000000627 -0.000000340 9 7 0.000000255 -0.000000013 -0.000000064 10 7 0.000001517 0.000000303 0.000000314 11 6 -0.000000609 -0.000000568 -0.000000288 12 6 -0.000000934 -0.000000580 -0.000000330 13 6 -0.000000284 -0.000000627 -0.000000228 14 6 -0.000000200 -0.000000122 -0.000000136 15 6 -0.000000175 -0.000000013 0.000000083 16 6 -0.000000476 0.000000438 0.000000081 17 6 -0.000000324 0.000000724 0.000000220 18 6 0.000000096 0.000000742 0.000000295 19 6 0.000000270 0.000000438 0.000000125 20 6 0.000000200 0.000000140 0.000000046 21 6 -0.000000002 -0.000000124 -0.000000138 22 6 -0.000000100 -0.000000050 0.000000068 23 6 -0.000000344 -0.000000017 -0.000000080 24 6 0.000000088 -0.000000020 0.000000073 25 6 0.000000365 0.000000099 0.000000096 26 6 0.000000229 0.000000072 0.000000082 27 6 0.000000505 0.000000161 0.000000125 28 6 0.000000974 0.000000185 0.000000206 29 6 0.000001136 0.000000200 0.000000250 30 6 0.000000839 0.000000154 0.000000166 31 6 0.000001241 0.000000265 0.000000304 32 1 -0.000000557 -0.000000570 -0.000000286 33 1 -0.000001170 -0.000000598 -0.000000391 34 1 -0.000000826 0.000000432 0.000000058 35 1 0.000000132 0.000000950 0.000000399 36 1 0.000000365 -0.000000145 0.000000012 37 1 -0.000000558 0.000000052 -0.000000084 38 1 -0.000000128 0.000000066 0.000000009 39 1 0.000000398 0.000000151 0.000000118 40 1 0.000001467 0.000000238 0.000000297 41 1 0.000000950 0.000000128 0.000000192 42 1 0.000000074 -0.000000738 -0.000000253 43 1 -0.000000382 -0.000000833 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001517 RMS 0.000000476 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 0.000000027 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 17 113 DE= 3.14D-11 DEPred=-1.07D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00073 0.00420 0.00594 0.00732 0.01179 Eigenvalues --- 0.01218 0.01531 0.01611 0.01682 0.01842 Eigenvalues --- 0.01878 0.01944 0.02079 0.02117 0.02121 Eigenvalues --- 0.02127 0.02133 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02365 0.02426 0.02432 0.02515 0.02543 Eigenvalues --- 0.02677 0.03179 0.03687 0.04450 0.05506 Eigenvalues --- 0.05611 0.06093 0.06295 0.07023 0.07696 Eigenvalues --- 0.08062 0.08291 0.09238 0.12809 0.13385 Eigenvalues --- 0.15349 0.15765 0.15860 0.15964 0.15981 Eigenvalues --- 0.16001 0.16005 0.16012 0.16031 0.16119 Eigenvalues --- 0.16317 0.16859 0.20765 0.21782 0.22071 Eigenvalues --- 0.22753 0.22975 0.23403 0.23622 0.23883 Eigenvalues --- 0.24009 0.24439 0.24805 0.24921 0.25013 Eigenvalues --- 0.25227 0.25456 0.25861 0.26285 0.27001 Eigenvalues --- 0.27751 0.30551 0.32898 0.34200 0.34698 Eigenvalues --- 0.34940 0.35444 0.35501 0.35797 0.35873 Eigenvalues --- 0.35929 0.35943 0.35974 0.36087 0.36298 Eigenvalues --- 0.36383 0.36479 0.37005 0.38027 0.40334 Eigenvalues --- 0.40972 0.41493 0.41987 0.42564 0.42988 Eigenvalues --- 0.43892 0.44741 0.45491 0.46163 0.46340 Eigenvalues --- 0.47240 0.47295 0.47417 0.48539 0.49431 Eigenvalues --- 0.50253 0.51879 0.52344 0.52707 0.53590 Eigenvalues --- 0.53846 0.54516 0.55482 0.56813 0.60480 Eigenvalues --- 0.62493 0.68274 1.29000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.37825358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45017 0.54983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 -0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 -0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.215354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229532 5.328495 7.763832 2 9 0 -0.197827 7.355231 1.466902 3 9 0 3.059953 10.104032 4.835243 4 8 0 2.796902 5.893055 5.092815 5 1 0 1.849057 5.717086 5.063910 6 7 0 4.816672 6.251639 1.482632 7 7 0 4.790274 8.247132 2.541870 8 7 0 4.713039 7.232803 3.431502 9 7 0 1.925695 7.700852 8.772245 10 7 0 -0.170288 9.202915 15.904721 11 6 0 4.854873 7.605714 1.393746 12 6 0 4.716546 6.055247 2.779319 13 6 0 4.480672 7.502128 4.824285 14 6 0 2.996154 7.285831 5.186105 15 6 0 2.089119 8.057258 4.171784 16 6 0 1.295020 7.348526 3.271152 17 6 0 0.562166 8.047806 2.329089 18 6 0 0.533558 9.442843 2.311031 19 6 0 1.361796 10.105881 3.179706 20 6 0 2.146562 9.442787 4.069954 21 6 0 2.645194 7.810112 6.511781 22 6 0 2.261037 7.093777 7.631286 23 6 0 1.761911 5.489021 9.381825 24 6 0 1.653998 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073377 6.442487 12.155691 27 6 0 0.703906 6.924036 13.397260 28 6 0 0.521514 8.297123 13.582489 29 6 0 0.714225 9.178109 12.514751 30 6 0 1.083327 8.686674 11.277187 31 6 0 0.139712 8.798050 14.864290 32 1 0 4.938614 8.132767 0.458306 33 1 0 4.646406 5.110376 3.289490 34 1 0 1.287031 6.270075 3.235117 35 1 0 -0.182616 9.943209 1.668750 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578542 4.616984 9.986527 38 1 0 1.218495 5.378687 12.031843 39 1 0 0.557725 6.246522 14.225640 40 1 0 0.572864 10.238830 12.662273 41 1 0 1.235074 9.356941 10.444267 42 1 0 4.766971 8.530569 5.010632 43 1 0 5.078318 6.830246 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754150 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507283 5.179980 3.420768 4.002815 4.627373 8 N 5.344463 5.290676 3.598214 2.868182 3.628299 9 N 2.595630 7.615565 4.749925 4.191102 4.206299 10 N 9.329755 14.555593 11.566322 11.690025 11.565117 11 C 7.256455 5.059433 4.615976 4.566350 5.106070 12 C 5.617720 5.250091 4.833610 3.010582 3.681875 13 C 4.293396 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301682 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529829 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641837 4.185422 2.858797 2.942181 23 C 1.691845 8.364767 6.607166 4.430582 4.324812 24 C 2.555267 8.506509 6.074565 4.887739 4.821973 25 C 3.985263 9.725377 7.072181 6.342841 6.253405 26 C 4.676120 10.802743 8.422728 7.290859 7.170861 27 C 6.050520 11.972154 9.432468 8.625970 8.497813 28 C 6.751803 12.173416 9.285628 9.112162 8.999175 29 C 6.299755 11.234308 8.082983 8.379395 8.293465 30 C 4.993477 9.982774 6.885825 6.999079 6.928897 31 C 8.174452 13.479082 10.526879 10.534770 10.414493 32 H 8.280929 5.291961 5.154885 5.575116 6.049171 33 H 5.090048 5.641613 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423405 1.991520 35 H 8.016487 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123459 7.670593 5.202036 5.051293 38 H 4.386414 10.841156 8.804027 7.134847 7.004585 39 H 6.737409 12.829088 10.455672 9.409960 9.267424 40 H 7.130965 11.586433 8.213779 9.007152 8.933642 41 H 4.939844 9.308766 5.945542 6.563219 6.524857 42 H 4.926661 6.211977 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583751 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617139 12.003302 16 C 4.099268 3.681867 3.423735 5.548325 12.852741 17 C 4.695054 4.238149 4.371418 6.594986 13.644359 18 C 5.405099 4.427487 4.858785 6.835193 13.614013 19 C 5.447147 3.951740 4.421404 6.113806 12.848682 20 C 4.899709 3.279306 3.446514 5.019427 12.061800 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877472 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391417 2.432634 5.374862 26 C 11.312068 10.464111 9.485949 3.709129 4.818909 27 C 12.622413 11.674265 10.746386 4.846337 3.499266 28 C 13.001497 11.837233 11.033776 5.046357 2.586853 29 C 12.128559 10.813845 10.113365 4.201940 3.503552 30 C 10.761067 9.499496 8.766033 2.820667 4.822045 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110048 34 H 3.940801 4.081919 3.564119 5.754545 13.086030 35 H 6.217331 5.326223 5.866944 7.741626 14.255211 36 H 6.175047 4.658259 4.147243 2.549403 9.696139 37 H 9.245205 8.883474 7.722431 3.332453 7.688574 38 H 11.180106 10.537797 9.466544 4.064181 5.617171 39 H 13.435882 12.586794 11.608308 5.807404 3.477006 40 H 12.605236 11.143427 10.553880 4.837748 3.484087 41 H 10.138128 8.736074 8.110923 2.452600 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670600 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032785 3.690707 3.547422 2.562193 1.394286 17 C 4.415614 4.629457 4.677442 3.829810 2.393157 18 C 4.784372 5.403008 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675864 4.728207 5.817855 24 C 8.984566 7.655017 5.721407 4.781718 5.731444 25 C 10.335470 9.078752 7.037484 6.144286 6.998137 26 C 11.466136 10.066727 8.153650 7.278971 8.208653 27 C 12.719259 11.384056 9.385843 8.532781 9.397468 28 C 12.954594 11.803931 9.644329 8.811686 9.543390 29 C 11.970553 10.979503 8.725726 7.905502 8.529463 30 C 10.633693 9.609290 7.388169 6.536248 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893973 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231321 3.466335 3.773957 2.785537 2.171339 35 H 5.560198 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663480 37 H 9.669681 7.991215 6.587500 5.672426 6.775501 38 H 11.460890 9.914801 8.191440 7.325393 8.349446 39 H 13.600382 12.179928 10.264089 9.420153 10.329761 40 H 12.338906 11.504140 9.175759 8.395571 8.896442 41 H 9.903619 9.042856 6.749698 5.919388 6.462399 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678719 4.977059 4.245042 2.979392 22 C 4.473126 5.648861 6.066911 5.449584 4.267790 23 C 6.404379 7.597885 8.193759 7.742207 6.632962 24 C 6.512288 7.602091 7.967302 7.351424 6.275396 25 C 7.810477 8.811147 9.054548 8.380771 7.380130 26 C 8.933368 9.969979 10.305865 9.699069 8.690953 27 C 10.152225 11.125976 11.370043 10.721723 9.768520 28 C 10.383729 11.256234 11.329545 10.592241 9.718109 29 C 9.440806 10.249313 10.208752 9.403359 8.569494 30 C 8.119855 8.986001 9.014765 8.225624 7.324369 31 C 11.740388 12.564736 12.575977 11.820889 10.998219 32 H 4.669359 4.760288 4.955139 4.908444 4.749285 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255203 8.452214 9.126563 8.746872 7.656164 38 H 8.979745 10.084562 10.558441 10.036295 8.987206 39 H 11.034438 12.032147 12.335922 11.728335 10.764686 40 H 9.852335 10.562925 10.381876 9.516257 8.771439 41 H 7.449221 8.247590 8.163885 7.304164 6.439723 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016205 4.722812 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452573 5.530397 4.951993 3.747578 2.414447 30 C 5.090862 4.149327 3.778605 2.472138 1.397583 31 C 8.775982 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336202 6.751313 7.325951 8.775357 34 H 3.866891 4.577497 6.214304 6.551384 7.915668 35 H 6.000130 7.045746 9.116605 8.856418 9.879500 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198256 4.836665 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929774 6.168639 5.893713 4.613159 3.395267 41 H 4.454835 3.753314 4.045632 2.656775 2.139391 42 H 2.697118 3.900244 6.114632 5.922915 7.113001 43 H 2.834316 3.580118 5.324621 5.508318 6.828130 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434867 13.667857 13.848537 12.817803 11.498619 33 H 9.651454 10.999985 11.537587 10.821919 9.449272 34 H 8.924797 10.199845 10.571804 9.741477 8.399782 35 H 11.126926 12.143280 12.047513 10.909877 9.772592 36 H 6.239838 7.305652 7.291439 6.199179 4.905412 37 H 2.879744 4.209581 5.252777 5.286097 4.298071 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309909 9.456477 9.568444 8.553119 7.270716 43 H 7.830578 9.082669 9.447206 8.639379 7.314572 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955947 4.951198 3.554330 0.000000 35 H 13.249059 5.565058 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505905 5.824227 37 H 6.583625 10.697561 7.382786 6.956955 10.032734 38 H 4.569308 12.464790 9.394216 8.842039 11.410155 39 H 2.663251 14.570161 11.730623 11.014719 13.110647 40 H 2.666898 13.131340 11.434327 10.253405 11.023415 41 H 4.587896 10.720738 8.992292 7.842402 8.908605 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822106 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592992 2.212044 0.000000 39 H 8.304561 4.654840 2.450000 0.000000 40 H 6.519821 6.306834 4.943204 4.287525 0.000000 41 H 4.093588 4.774378 4.283360 4.942903 2.477055 42 H 2.681770 7.088142 8.474871 10.385133 8.891360 43 H 3.388164 6.151139 7.777189 9.899494 9.171063 41 42 43 41 H 0.000000 42 H 6.533113 0.000000 43 H 6.798376 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144975408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792387481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2292 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1195 800. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000600 -0.000000065 -0.000000098 2 9 -0.000000679 0.000000972 0.000000257 3 9 0.000000556 -0.000000167 0.000000029 4 8 -0.000000723 -0.000000111 -0.000000147 5 1 -0.000000782 0.000000180 -0.000000050 6 7 -0.000001020 -0.000000568 -0.000000359 7 7 -0.000000283 -0.000000604 -0.000000263 8 7 -0.000000501 -0.000000622 -0.000000297 9 7 0.000000238 -0.000000023 0.000000056 10 7 0.000001505 0.000000304 0.000000325 11 6 -0.000000614 -0.000000580 -0.000000303 12 6 -0.000000931 -0.000000598 -0.000000359 13 6 -0.000000262 -0.000000620 -0.000000268 14 6 -0.000000289 -0.000000180 -0.000000110 15 6 -0.000000153 0.000000130 0.000000036 16 6 -0.000000486 0.000000430 0.000000079 17 6 -0.000000377 0.000000706 0.000000199 18 6 0.000000045 0.000000692 0.000000261 19 6 0.000000346 0.000000441 0.000000194 20 6 0.000000244 0.000000122 0.000000082 21 6 0.000000026 -0.000000135 -0.000000040 22 6 -0.000000074 -0.000000066 -0.000000027 23 6 -0.000000370 0.000000024 -0.000000049 24 6 0.000000090 0.000000028 0.000000004 25 6 0.000000385 0.000000078 0.000000089 26 6 0.000000243 0.000000101 0.000000048 27 6 0.000000533 0.000000106 0.000000120 28 6 0.000000970 0.000000192 0.000000198 29 6 0.000001121 0.000000217 0.000000196 30 6 0.000000830 0.000000117 0.000000155 31 6 0.000001240 0.000000292 0.000000360 32 1 -0.000000556 -0.000000558 -0.000000286 33 1 -0.000001166 -0.000000599 -0.000000390 34 1 -0.000000815 0.000000435 0.000000039 35 1 0.000000138 0.000000958 0.000000369 36 1 0.000000366 -0.000000134 0.000000002 37 1 -0.000000565 0.000000052 -0.000000078 38 1 -0.000000104 0.000000066 0.000000009 39 1 0.000000407 0.000000160 0.000000131 40 1 0.000001453 0.000000238 0.000000305 41 1 0.000000936 0.000000124 0.000000188 42 1 0.000000078 -0.000000706 -0.000000248 43 1 -0.000000398 -0.000000828 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001505 RMS 0.000000475 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 0.000000009 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 17 114 DE= -4.32D-11 DEPred=-1.22D-11 R= 3.55D+00 Trust test= 3.55D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00094 0.00418 0.00591 0.00715 0.01179 Eigenvalues --- 0.01218 0.01524 0.01611 0.01681 0.01842 Eigenvalues --- 0.01878 0.01936 0.02079 0.02110 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02220 Eigenvalues --- 0.02228 0.02234 0.02254 0.02259 0.02306 Eigenvalues --- 0.02364 0.02417 0.02428 0.02515 0.02543 Eigenvalues --- 0.02671 0.03180 0.03682 0.04433 0.05504 Eigenvalues --- 0.05607 0.06084 0.06264 0.07001 0.07692 Eigenvalues --- 0.08060 0.08286 0.09238 0.12806 0.13385 Eigenvalues --- 0.15294 0.15761 0.15849 0.15956 0.15978 Eigenvalues --- 0.16001 0.16005 0.16012 0.16028 0.16117 Eigenvalues --- 0.16262 0.16807 0.20743 0.21765 0.22064 Eigenvalues --- 0.22737 0.22975 0.23383 0.23621 0.23869 Eigenvalues --- 0.23991 0.24438 0.24801 0.24921 0.25014 Eigenvalues --- 0.25212 0.25452 0.25853 0.26218 0.26977 Eigenvalues --- 0.27734 0.30529 0.32842 0.34193 0.34655 Eigenvalues --- 0.34937 0.35440 0.35500 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35974 0.36078 0.36296 Eigenvalues --- 0.36382 0.36478 0.36954 0.38008 0.40337 Eigenvalues --- 0.40918 0.41489 0.41966 0.42568 0.42987 Eigenvalues --- 0.43885 0.44737 0.45492 0.46162 0.46318 Eigenvalues --- 0.47240 0.47293 0.47396 0.48496 0.49430 Eigenvalues --- 0.50250 0.51881 0.52343 0.52706 0.53494 Eigenvalues --- 0.53804 0.54512 0.55436 0.56809 0.60465 Eigenvalues --- 0.62363 0.68167 1.28988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.91215696D-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= 9.37537907D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 0.00000 0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 -0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A7 2.25719 -0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 0.00000 0.00000 0.00000 0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A29 2.07457 -0.00000 0.00000 -0.00000 -0.00000 2.07457 A30 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 -0.00000 0.00000 -0.00000 -0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 -0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 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2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 -0.00000 0.00000 -0.00000 -0.00000 2.09047 A69 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 -0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 0.00000 0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 -0.00000 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0.00000 0.00832 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 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D63 -3.10333 0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96019 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12254 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05520 0.00000 0.00000 0.00001 0.00001 -3.05519 D80 0.08596 0.00000 0.00000 0.00001 0.00001 0.08597 D81 0.09918 0.00000 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0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.291532D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229528 5.328495 7.763831 2 9 0 -0.197826 7.355236 1.466900 3 9 0 3.059955 10.104032 4.835244 4 8 0 2.796899 5.893055 5.092815 5 1 0 1.849054 5.717087 5.063909 6 7 0 4.816671 6.251637 1.482632 7 7 0 4.790275 8.247129 2.541871 8 7 0 4.713039 7.232801 3.431502 9 7 0 1.925695 7.700853 8.772245 10 7 0 -0.170287 9.202914 15.904722 11 6 0 4.854873 7.605712 1.393747 12 6 0 4.716544 6.055244 2.779320 13 6 0 4.480672 7.502126 4.824286 14 6 0 2.996152 7.285830 5.186105 15 6 0 2.089119 8.057259 4.171784 16 6 0 1.295020 7.348529 3.271151 17 6 0 0.562167 8.047810 2.329088 18 6 0 0.533561 9.442846 2.311030 19 6 0 1.361799 10.105883 3.179706 20 6 0 2.146564 9.442788 4.069954 21 6 0 2.645193 7.810112 6.511781 22 6 0 2.261036 7.093777 7.631286 23 6 0 1.761908 5.489021 9.381825 24 6 0 1.653997 6.826239 9.752529 25 6 0 1.265335 7.314880 11.081500 26 6 0 1.073387 6.442488 12.155693 27 6 0 0.703917 6.924036 13.397263 28 6 0 0.521514 8.297123 13.582490 29 6 0 0.714215 9.178108 12.514749 30 6 0 1.083317 8.686673 11.277185 31 6 0 0.139713 8.798050 14.864291 32 1 0 4.938615 8.132764 0.458307 33 1 0 4.646403 5.110374 3.289491 34 1 0 1.287030 6.270077 3.235116 35 1 0 -0.182612 9.943213 1.668749 36 1 0 2.664571 8.883027 6.637771 37 1 0 1.578537 4.616985 9.986527 38 1 0 1.218514 5.378689 12.031847 39 1 0 0.557744 6.246523 14.225645 40 1 0 0.572846 10.238828 12.662269 41 1 0 1.235056 9.356940 10.444262 42 1 0 4.766971 8.530567 5.010633 43 1 0 5.078317 6.830243 5.437951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046351 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227039 0.000000 5 H 2.754151 4.451036 4.556737 0.964474 0.000000 6 N 6.855579 5.134526 5.400648 4.152286 4.681670 7 N 6.507282 5.179979 3.420768 4.002815 4.627372 8 N 5.344463 5.290675 3.598214 2.868182 3.628299 9 N 2.595630 7.615566 4.749925 4.191102 4.206300 10 N 9.329755 14.555595 11.566322 11.690025 11.565118 11 C 7.256455 5.059432 4.615976 4.566350 5.106069 12 C 5.617719 5.250091 4.833611 3.010582 3.681875 13 C 4.293395 5.760378 2.964535 2.344420 3.188918 14 C 3.326191 4.902938 2.840674 1.410045 1.947235 15 C 4.513167 3.611004 2.360504 2.456223 2.515934 16 C 5.013783 2.341784 3.626869 2.773536 2.486471 17 C 6.301683 1.341870 4.092409 4.156342 3.816751 18 C 7.038269 2.367615 3.632009 5.045992 4.815615 19 C 6.677619 3.596136 2.371612 4.844317 4.800955 20 C 5.529830 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808657 2.871388 2.389893 2.666632 22 C 1.770532 6.641838 4.185421 2.858797 2.942182 23 C 1.691845 8.364768 6.607166 4.430582 4.324813 24 C 2.555267 8.506511 6.074564 4.887739 4.821973 25 C 3.985263 9.725379 7.072181 6.342841 6.253405 26 C 4.676120 10.802749 8.422727 7.290859 7.170863 27 C 6.050520 11.972160 9.432468 8.625970 8.497814 28 C 6.751803 12.173418 9.285629 9.112162 8.999176 29 C 6.299755 11.234306 8.082984 8.379394 8.293464 30 C 4.993477 9.982772 6.885826 6.999078 6.928896 31 C 8.174452 13.479085 10.526879 10.534770 10.414493 32 H 8.280928 5.291960 5.154885 5.575115 6.049170 33 H 5.090048 5.641613 5.462855 2.699117 3.367762 34 H 4.720608 2.551265 4.516955 2.423406 1.991520 35 H 8.016488 2.595881 4.535063 6.083214 5.789207 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123460 7.670593 5.202036 5.051294 38 H 4.386414 10.841165 8.804025 7.134847 7.004588 39 H 6.737409 12.829096 10.455671 9.409960 9.267427 40 H 7.130965 11.586428 8.213781 9.007152 8.933640 41 H 4.939843 9.308759 5.945544 6.563219 6.524854 42 H 4.926661 6.211976 2.328187 3.293085 4.053733 43 H 3.972476 6.624390 3.892908 2.490444 3.436156 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974736 6.879084 6.042507 0.000000 10 N 15.542730 14.285884 13.539181 7.584297 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354968 13 C 3.583750 2.420806 1.437490 4.706780 12.136727 14 C 4.254357 3.336907 2.455431 3.765437 11.339766 15 C 4.234542 3.160524 2.848281 4.617139 12.003303 16 C 4.099268 3.681867 3.423735 5.548326 12.852742 17 C 4.695053 4.238148 4.371418 6.594987 13.644361 18 C 5.405098 4.427487 4.858785 6.835194 13.614016 19 C 5.447147 3.951740 4.421404 6.113807 12.848683 20 C 4.899709 3.279306 3.446514 5.019428 12.061801 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865165 1.335208 8.877473 23 C 8.503552 7.972649 6.867043 2.300133 7.750778 24 C 8.872647 7.990542 7.034089 1.341539 6.842958 25 C 10.289837 9.285449 8.391416 2.432634 5.374862 26 C 11.312066 10.464109 9.485946 3.709129 4.818909 27 C 12.622412 11.674264 10.746384 4.846336 3.499266 28 C 13.001497 11.837233 11.033775 5.046357 2.586853 29 C 12.128560 10.813847 10.113367 4.201941 3.503552 30 C 10.761068 9.499497 8.766035 2.820668 4.822046 31 C 14.402324 13.182310 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646309 14.110047 34 H 3.940800 4.081918 3.564119 5.754546 13.086031 35 H 6.217331 5.326222 5.866944 7.741627 14.255214 36 H 6.175047 4.658259 4.147243 2.549403 9.696140 37 H 9.245205 8.883474 7.722431 3.332453 7.688573 38 H 11.180103 10.537793 9.466539 4.064180 5.617172 39 H 13.435879 12.586792 11.608305 5.807404 3.477006 40 H 12.605238 11.143430 10.553883 4.837748 3.484087 41 H 10.138130 8.736078 8.110927 2.452601 5.640508 42 H 4.200331 2.485089 2.044691 4.786543 11.979555 43 H 4.005970 3.236946 2.078778 4.670599 11.946995 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540365 1.564180 0.000000 16 C 4.032784 3.690706 3.547421 2.562193 1.394286 17 C 4.415613 4.629457 4.677442 3.829810 2.393157 18 C 4.784371 5.403007 5.065820 4.356963 2.793209 19 C 4.652104 5.274684 4.383099 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572947 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774730 5.536213 3.601775 2.560506 3.595276 23 C 8.823616 7.255588 5.675863 4.728207 5.817855 24 C 8.984566 7.655016 5.721406 4.781718 5.731445 25 C 10.335470 9.078751 7.037484 6.144286 6.998137 26 C 11.466134 10.066724 8.153647 7.278971 8.208655 27 C 12.719258 11.384054 9.385840 8.532780 9.397470 28 C 12.954594 11.803930 9.644329 8.811686 9.543391 29 C 11.970554 10.979504 8.725728 7.905503 8.529463 30 C 10.633695 9.609291 7.388171 6.536249 7.203786 31 C 14.321661 13.210485 11.014765 10.203594 10.893974 32 H 1.076961 3.122900 4.434996 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231320 3.466335 3.773957 2.785537 2.171339 35 H 5.560197 6.352275 6.136981 5.434889 3.870758 36 H 5.824839 5.205247 2.914419 2.183647 2.663481 37 H 9.669681 7.991215 6.587500 5.672426 6.775502 38 H 11.460886 9.914797 8.191434 7.325392 8.349449 39 H 13.600380 12.179925 10.264085 9.420153 10.329763 40 H 12.338908 11.504142 9.175763 8.395572 8.896441 41 H 9.903621 9.042859 6.749703 5.919389 6.462398 42 H 3.734294 3.332945 1.083690 2.171626 2.845800 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395446 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540863 4.678720 4.977059 4.245043 2.979392 22 C 4.473127 5.648862 6.066912 5.449585 4.267791 23 C 6.404380 7.597886 8.193760 7.742207 6.632963 24 C 6.512289 7.602092 7.967303 7.351425 6.275397 25 C 7.810478 8.811149 9.054550 8.380773 7.380131 26 C 8.933372 9.969984 10.305870 9.699072 8.690954 27 C 10.152228 11.125981 11.370047 10.721726 9.768522 28 C 10.383730 11.256236 11.329547 10.592242 9.718110 29 C 9.440805 10.249311 10.208751 9.403359 8.569494 30 C 8.119854 8.985999 9.014764 8.225623 7.324369 31 C 11.740390 12.564738 12.575979 11.820891 10.998220 32 H 4.669358 4.760287 4.955139 4.908444 4.749286 33 H 4.030067 5.121707 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855439 3.892403 2.678683 37 H 7.255204 8.452215 9.126564 8.746873 7.656165 38 H 8.979751 10.084569 10.558448 10.036299 8.987208 39 H 11.034443 12.032154 12.335928 11.728339 10.764688 40 H 9.852333 10.562921 10.381873 9.516256 8.771439 41 H 7.449217 8.247585 8.163880 7.304161 6.439722 42 H 4.059244 5.010400 5.103123 4.174818 2.929771 43 H 4.390556 5.616325 6.103944 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016204 4.722811 3.012890 2.501914 1.397070 27 C 7.208574 5.974941 4.393444 3.767798 2.414685 28 C 7.398791 6.315916 5.202845 4.256127 2.788013 29 C 6.452574 5.530398 4.951993 3.747578 2.414447 30 C 5.090863 4.149327 3.778604 2.472138 1.397583 31 C 8.775983 7.727931 6.605954 5.684295 4.216198 32 H 6.481392 7.726614 9.834125 9.943757 11.270056 33 H 4.655812 5.336202 6.751312 7.325950 8.775356 34 H 3.866891 4.577497 6.214305 6.551385 7.915670 35 H 6.000130 7.045747 9.116607 8.856419 9.879502 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928430 38 H 6.198254 4.836664 2.707410 2.735021 2.157357 39 H 8.142847 6.863280 5.048407 4.641833 3.395250 40 H 6.929775 6.168640 5.893712 4.613159 3.395267 41 H 4.454837 3.753315 4.045632 2.656775 2.139391 42 H 2.697118 3.900243 6.114632 5.922915 7.113000 43 H 2.834316 3.580117 5.324620 5.508317 6.828129 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434866 13.667856 13.848537 12.817804 11.498620 33 H 9.651452 10.999983 11.537586 10.821920 9.449273 34 H 8.924801 10.199848 10.571805 9.741475 8.399780 35 H 11.126932 12.143286 12.047515 10.909876 9.772590 36 H 6.239837 7.305651 7.291440 6.199180 4.905414 37 H 2.879744 4.209580 5.252777 5.286096 4.298070 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383661 3.862814 3.388336 2.142468 1.079834 42 H 8.309905 9.456474 9.568444 8.553122 7.270719 43 H 7.830573 9.082665 9.447205 8.639382 7.314575 31 32 33 34 35 31 C 0.000000 32 H 15.198831 0.000000 33 H 12.957053 4.151606 0.000000 34 H 11.955948 4.951197 3.554329 0.000000 35 H 13.249061 5.565057 7.021575 4.255030 0.000000 36 H 8.605682 6.627213 5.419552 4.505906 5.824227 37 H 6.583624 10.697561 7.382786 6.956956 10.032736 38 H 4.569308 12.464787 9.394212 8.842044 11.410164 39 H 2.663251 14.570159 11.730620 11.014724 13.110656 40 H 2.666899 13.131342 11.434329 10.253402 11.023411 41 H 4.587896 10.720740 8.992295 7.842398 8.908599 42 H 10.889336 4.572897 3.830742 4.513565 6.136948 43 H 10.822105 5.149072 2.785746 4.420422 7.181562 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592991 2.212046 0.000000 39 H 8.304560 4.654840 2.450000 0.000000 40 H 6.519823 6.306832 4.943204 4.287525 0.000000 41 H 4.093591 4.774377 4.283360 4.942904 2.477055 42 H 2.681770 7.088142 8.474864 10.385129 8.891365 43 H 3.388164 6.151139 7.777181 9.899488 9.171068 41 42 43 41 H 0.000000 42 H 6.533119 0.000000 43 H 6.798382 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371197 0.0584496 0.0557219 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144779477 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792191547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2845. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2974 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2851 2708. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000563 -0.000000106 -0.000000212 2 9 -0.000000642 0.000001021 0.000000310 3 9 0.000000513 -0.000000215 -0.000000028 4 8 -0.000000662 -0.000000104 -0.000000161 5 1 -0.000000836 0.000000176 -0.000000038 6 7 -0.000001020 -0.000000554 -0.000000357 7 7 -0.000000303 -0.000000608 -0.000000291 8 7 -0.000000497 -0.000000624 -0.000000313 9 7 0.000000219 0.000000139 0.000000063 10 7 0.000001492 0.000000320 0.000000363 11 6 -0.000000608 -0.000000558 -0.000000290 12 6 -0.000000932 -0.000000599 -0.000000358 13 6 -0.000000278 -0.000000630 -0.000000286 14 6 -0.000000216 -0.000000200 -0.000000244 15 6 -0.000000229 0.000000248 -0.000000022 16 6 -0.000000528 0.000000431 0.000000043 17 6 -0.000000327 0.000000801 0.000000207 18 6 0.000000202 0.000000965 0.000000436 19 6 0.000000313 -0.000000292 0.000000171 20 6 0.000000122 0.000000439 -0.000000039 21 6 0.000000068 -0.000000084 -0.000000167 22 6 -0.000000099 -0.000000147 0.000000013 23 6 -0.000000384 -0.000000001 0.000000029 24 6 0.000000065 -0.000000059 0.000000123 25 6 0.000000382 0.000000095 0.000000080 26 6 0.000000226 0.000000102 0.000000080 27 6 0.000000518 0.000000110 0.000000127 28 6 0.000000969 0.000000194 0.000000201 29 6 0.000001129 0.000000227 0.000000213 30 6 0.000000834 0.000000135 0.000000174 31 6 0.000001253 0.000000275 0.000000320 32 1 -0.000000557 -0.000000571 -0.000000270 33 1 -0.000001167 -0.000000607 -0.000000383 34 1 -0.000000812 0.000000428 0.000000048 35 1 0.000000177 0.000000897 0.000000425 36 1 0.000000361 -0.000000056 0.000000023 37 1 -0.000000577 -0.000000019 -0.000000035 38 1 -0.000000115 0.000000026 0.000000000 39 1 0.000000390 0.000000150 0.000000136 40 1 0.000001467 0.000000248 0.000000310 41 1 0.000000956 0.000000147 0.000000166 42 1 0.000000076 -0.000000692 -0.000000237 43 1 -0.000000379 -0.000000849 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000060 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 17 115 Trust test= 0.00D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00071 0.00426 0.00592 0.00723 0.01179 Eigenvalues --- 0.01226 0.01531 0.01613 0.01684 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02115 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02366 0.02425 0.02439 0.02515 0.02544 Eigenvalues --- 0.02687 0.03180 0.03686 0.04434 0.05507 Eigenvalues --- 0.05605 0.06089 0.06286 0.06996 0.07707 Eigenvalues --- 0.08061 0.08287 0.09244 0.12806 0.13405 Eigenvalues --- 0.15356 0.15763 0.15851 0.15959 0.15978 Eigenvalues --- 0.16001 0.16005 0.16013 0.16030 0.16119 Eigenvalues --- 0.16273 0.16857 0.20789 0.21814 0.22069 Eigenvalues --- 0.22740 0.22975 0.23401 0.23624 0.23871 Eigenvalues --- 0.23989 0.24433 0.24805 0.24921 0.25012 Eigenvalues --- 0.25214 0.25457 0.25855 0.26231 0.26980 Eigenvalues --- 0.27734 0.30532 0.32837 0.34202 0.34684 Eigenvalues --- 0.34937 0.35464 0.35508 0.35797 0.35873 Eigenvalues --- 0.35929 0.35943 0.35977 0.36078 0.36292 Eigenvalues --- 0.36389 0.36481 0.36965 0.38034 0.40359 Eigenvalues --- 0.40916 0.41497 0.41976 0.42576 0.42991 Eigenvalues --- 0.43913 0.44828 0.45534 0.46168 0.46323 Eigenvalues --- 0.47240 0.47300 0.47408 0.48489 0.49437 Eigenvalues --- 0.50239 0.51855 0.52339 0.52711 0.53487 Eigenvalues --- 0.53903 0.54517 0.55579 0.56830 0.60474 Eigenvalues --- 0.62395 0.68182 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.81687162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.06160989D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 0.00000 0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 -0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59119 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 0.00000 0.00000 2.61439 R32 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 0.00000 0.00000 0.00000 0.00000 2.64105 R38 2.61158 0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 0.00000 0.00000 0.00000 0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 0.00000 0.00000 -0.00000 -0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 0.00000 0.00000 0.00000 0.00000 1.95936 A9 2.01243 0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 -0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A13 2.21863 0.00000 0.00000 0.00000 0.00000 2.21863 A14 2.13915 0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 -0.00000 0.00000 -0.00000 -0.00000 1.93522 A16 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 -0.00000 0.00000 0.00000 0.00000 1.92500 A19 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 0.00000 0.00000 0.00000 0.00000 1.95918 A24 1.91416 0.00000 0.00000 0.00000 0.00000 1.91417 A25 1.97318 -0.00000 0.00000 0.00000 0.00000 1.97318 A26 1.84502 -0.00000 0.00000 -0.00000 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D82 -3.04283 -0.00000 0.00000 -0.00010 -0.00010 -3.04294 D83 -3.13838 0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.01111 -0.00000 0.00000 -0.00001 -0.00001 0.01110 D85 0.00364 0.00000 0.00000 -0.00000 -0.00000 0.00364 D86 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D87 3.13861 0.00000 0.00000 0.00000 0.00000 3.13861 D88 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D90 3.13924 -0.00000 0.00000 0.00000 0.00000 3.13924 D91 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00130 D92 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D93 3.13252 0.00000 0.00000 0.00001 0.00001 3.13253 D94 -0.00634 0.00000 0.00000 0.00001 0.00001 -0.00633 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00130 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D106 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.743514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229566 5.328495 7.763839 2 9 0 -0.197837 7.355190 1.466918 3 9 0 3.059928 10.104035 4.835235 4 8 0 2.796927 5.893056 5.092818 5 1 0 1.849083 5.717075 5.063919 6 7 0 4.816680 6.251659 1.482627 7 7 0 4.790263 8.247152 2.541863 8 7 0 4.713042 7.232824 3.431496 9 7 0 1.925698 7.700851 8.772244 10 7 0 -0.170298 9.202923 15.904713 11 6 0 4.854867 7.605734 1.393740 12 6 0 4.716560 6.055267 2.779315 13 6 0 4.480677 7.502147 4.824280 14 6 0 2.996162 7.285834 5.186105 15 6 0 2.089114 8.057249 4.171787 16 6 0 1.295018 7.348506 3.271160 17 6 0 0.562152 8.047775 2.329099 18 6 0 0.533527 9.442811 2.311040 19 6 0 1.361761 10.105859 3.179709 20 6 0 2.146540 9.442778 4.069954 21 6 0 2.645198 7.810114 6.511781 22 6 0 2.261050 7.093777 7.631288 23 6 0 1.761940 5.489019 9.381830 24 6 0 1.654008 6.826236 9.752531 25 6 0 1.265338 7.314879 11.081499 26 6 0 1.073281 6.442479 12.155667 27 6 0 0.703807 6.924030 13.397234 28 6 0 0.521510 8.297127 13.582485 29 6 0 0.714317 9.178120 12.514770 30 6 0 1.083421 8.686682 11.277208 31 6 0 0.139704 8.798057 14.864285 32 1 0 4.938599 8.132787 0.458299 33 1 0 4.646431 5.110396 3.289487 34 1 0 1.287041 6.270054 3.235129 35 1 0 -0.182659 9.943167 1.668764 36 1 0 2.664562 8.883030 6.637768 37 1 0 1.578589 4.616980 9.986535 38 1 0 1.218317 5.378670 12.031802 39 1 0 0.557548 6.246510 14.225596 40 1 0 0.573029 10.238848 12.662308 41 1 0 1.235241 9.356954 10.444305 42 1 0 4.766965 8.530592 5.010625 43 1 0 5.078333 6.830273 5.437945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046346 0.000000 3 F 5.663215 5.432748 0.000000 4 O 2.788365 4.924794 4.227040 0.000000 5 H 2.754147 4.451036 4.556738 0.964474 0.000000 6 N 6.855583 5.134532 5.400645 4.152286 4.681674 7 N 6.507285 5.179986 3.420764 4.002816 4.627375 8 N 5.344465 5.290678 3.598211 2.868182 3.628300 9 N 2.595629 7.615555 4.749928 4.191103 4.206294 10 N 9.329758 14.555577 11.566318 11.690027 11.565114 11 C 7.256458 5.059441 4.615972 4.566351 5.106073 12 C 5.617723 5.250094 4.833608 3.010582 3.681876 13 C 4.293398 5.760380 2.964535 2.344419 3.188917 14 C 3.326192 4.902938 2.840675 1.410046 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515935 16 C 5.013780 2.341784 3.626869 2.773536 2.486472 17 C 6.301678 1.341870 4.092409 4.156342 3.816752 18 C 7.038265 2.367614 3.632008 5.045992 4.815615 19 C 6.677615 3.596134 2.371612 4.844316 4.800954 20 C 5.529829 4.077981 1.362789 3.750971 3.867468 21 C 2.810486 5.808653 2.871390 2.389893 2.666630 22 C 1.770532 6.641832 4.185424 2.858799 2.942178 23 C 1.691845 8.364757 6.607169 4.430584 4.324808 24 C 2.555268 8.506498 6.074568 4.887741 4.821968 25 C 3.985264 9.725363 7.072183 6.342843 6.253400 26 C 4.676122 10.802692 8.422737 7.290862 7.170842 27 C 6.050522 11.972105 9.432474 8.625972 8.497796 28 C 6.751806 12.173400 9.285627 9.112164 8.999171 29 C 6.299757 11.234328 8.082974 8.379396 8.293473 30 C 4.993479 9.982799 6.885818 6.999080 6.928907 31 C 8.174455 13.479067 10.526876 10.534772 10.414489 32 H 8.280931 5.291970 5.154881 5.575117 6.049174 33 H 5.090052 5.641613 5.462853 2.699116 3.367762 34 H 4.720604 2.551265 4.516955 2.423405 1.991520 35 H 8.016481 2.595881 4.535062 6.083213 5.789207 36 H 3.753928 6.104532 2.212757 3.368135 3.628398 37 H 2.422892 9.123451 7.670596 5.202037 5.051289 38 H 4.386417 10.841075 8.804044 7.134851 7.004554 39 H 6.737411 12.829016 10.455682 9.409962 9.267399 40 H 7.130967 11.586478 8.213764 9.007153 8.933659 41 H 4.939845 9.308827 5.945526 6.563221 6.524881 42 H 4.926663 6.211980 2.328188 3.293084 4.053733 43 H 3.972479 6.624391 3.892908 2.490442 3.436154 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351397 0.000000 9 N 7.974739 6.879086 6.042510 0.000000 10 N 15.542731 14.285882 13.539182 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939232 15.439289 12 C 1.315292 2.205942 1.346103 6.812640 14.354972 13 C 3.583751 2.420807 1.437490 4.706784 12.136730 14 C 4.254358 3.336907 2.455431 3.765438 11.339765 15 C 4.234543 3.160526 2.848281 4.617135 12.003295 16 C 4.099272 3.681872 3.423737 5.548318 12.852731 17 C 4.695057 4.238154 4.371420 6.594978 13.644345 18 C 5.405102 4.427492 4.858788 6.835184 13.613996 19 C 5.447147 3.951742 4.421404 6.113800 12.848667 20 C 4.899709 3.279307 3.446514 5.019424 12.061792 21 C 5.695306 4.533492 3.754650 2.374724 9.904248 22 C 6.711665 5.799090 4.865167 1.335207 8.877472 23 C 8.503557 7.972653 6.867047 2.300133 7.750782 24 C 8.872652 7.990546 7.034094 1.341539 6.842959 25 C 10.289841 9.285452 8.391421 2.432634 5.374863 26 C 11.312084 10.464131 9.485972 3.709133 4.818909 27 C 12.622428 11.674282 10.746406 4.846339 3.499267 28 C 13.001500 11.837233 11.033778 5.046356 2.586853 29 C 12.128551 10.813829 10.113350 4.201936 3.503552 30 C 10.761058 9.499479 8.766016 2.820662 4.822046 31 C 14.402327 13.182309 12.412656 6.442561 1.158667 32 H 2.145403 2.091967 3.114597 8.853577 16.304532 33 H 2.143877 3.227827 2.128216 6.646312 14.110053 34 H 3.940806 4.081924 3.564122 5.754538 13.086021 35 H 6.217337 5.326230 5.866948 7.741614 14.255187 36 H 6.175047 4.658259 4.147244 2.549403 9.696136 37 H 9.245208 8.883476 7.722433 3.332453 7.688583 38 H 11.180136 10.537833 9.466586 4.064189 5.617171 39 H 13.435903 12.586821 11.608339 5.807408 3.477006 40 H 12.605218 11.143398 10.553852 4.837741 3.484088 41 H 10.138108 8.736042 8.110889 2.452590 5.640508 42 H 4.200331 2.485089 2.044691 4.786548 11.979556 43 H 4.005970 3.236946 2.078778 4.670607 11.947002 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516146 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945985 3.584743 2.540366 1.564181 0.000000 16 C 4.032790 3.690709 3.547423 2.562194 1.394286 17 C 4.415620 4.629459 4.677444 3.829810 2.393157 18 C 4.784378 5.403010 5.065822 4.356963 2.793209 19 C 4.652106 5.274684 4.383100 3.827458 2.389574 20 C 4.227515 4.443645 3.127819 2.572948 1.390453 21 C 5.578418 4.615337 2.512267 1.468149 2.417825 22 C 6.774732 5.536216 3.601778 2.560507 3.595274 23 C 8.823620 7.255593 5.675868 4.728209 5.817852 24 C 8.984570 7.655022 5.721413 4.781720 5.731441 25 C 10.335473 9.078757 7.037490 6.144287 6.998132 26 C 11.466152 10.066747 8.153679 7.278977 8.208639 27 C 12.719272 11.384074 9.385867 8.532785 9.397454 28 C 12.954594 11.803935 9.644332 8.811686 9.543384 29 C 11.970541 10.979492 8.725708 7.905497 8.529466 30 C 10.633682 9.609278 7.388149 6.536244 7.203792 31 C 14.321661 13.210488 11.014768 10.203594 10.893967 32 H 1.076961 3.122900 4.434997 5.180979 4.681374 33 H 3.140703 1.076092 2.846671 3.324617 4.000283 34 H 4.231327 3.466338 3.773959 2.785537 2.171339 35 H 5.560206 6.352279 6.136983 5.434889 3.870757 36 H 5.824839 5.205247 2.914421 2.183648 2.663479 37 H 9.669684 7.991218 6.587502 5.672426 6.775499 38 H 11.460920 9.914838 8.191490 7.325406 8.349426 39 H 13.600403 12.179955 10.264127 9.420160 10.329741 40 H 12.338884 11.504119 9.175725 8.395563 8.896451 41 H 9.903595 9.042831 6.749655 5.919379 6.462416 42 H 3.734294 3.332945 1.083690 2.171626 2.845802 43 H 4.123939 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759676 2.366140 1.371201 0.000000 20 C 2.397736 2.736219 2.386544 1.359445 0.000000 21 C 3.540860 4.678716 4.977055 4.245039 2.979391 22 C 4.473122 5.648856 6.066906 5.449580 4.267789 23 C 6.404374 7.597877 8.193751 7.742200 6.632960 24 C 6.512281 7.602081 7.967291 7.351417 6.275393 25 C 7.810468 8.811136 9.054535 8.380762 7.380125 26 C 8.933338 9.969938 10.305825 9.699042 8.690940 27 C 10.152196 11.125937 11.370003 10.721696 9.768507 28 C 10.383719 11.256221 11.329529 10.592228 9.718101 29 C 9.440817 10.249328 10.208764 9.403364 8.569494 30 C 8.119870 8.986021 9.014782 8.225633 7.324371 31 C 11.740379 12.564722 12.575960 11.820875 10.998211 32 H 4.669365 4.760296 4.955147 4.908447 4.749286 33 H 4.030067 5.121707 6.053360 5.979612 5.062422 34 H 1.079083 2.122886 3.389412 3.836933 3.391437 35 H 3.388727 2.140864 1.084341 2.166715 3.382495 36 H 3.945182 4.866457 4.855434 3.892400 2.678681 37 H 7.255199 8.452208 9.126557 8.746868 7.656163 38 H 8.979699 10.084499 10.558381 10.036257 8.987191 39 H 11.034398 12.032091 12.335865 11.728298 10.764669 40 H 9.852361 10.562960 10.381907 9.516274 8.771444 41 H 7.449258 8.247639 8.163932 7.304192 6.439735 42 H 4.059246 5.010404 5.103127 4.174821 2.929773 43 H 4.390557 5.616326 6.103946 5.444446 4.158364 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528872 2.222554 1.391839 0.000000 25 C 4.799125 3.597817 2.543472 1.468330 0.000000 26 C 6.016212 4.722816 3.012890 2.501915 1.397070 27 C 7.208579 5.974943 4.393446 3.767799 2.414686 28 C 7.398790 6.315916 5.202849 4.256128 2.788014 29 C 6.452567 5.530394 4.951998 3.747578 2.414447 30 C 5.090856 4.149323 3.778609 2.472138 1.397583 31 C 8.775981 7.727931 6.605958 5.684296 4.216199 32 H 6.481393 7.726616 9.834129 9.943760 11.270058 33 H 4.655812 5.336205 6.751318 7.325957 8.775363 34 H 3.866888 4.577492 6.214297 6.551376 7.915659 35 H 6.000125 7.045738 9.116594 8.856404 9.879482 36 H 1.080461 2.085984 4.456895 3.866959 4.915656 37 H 4.838148 3.485321 1.076911 2.222894 2.928435 38 H 6.198270 4.836673 2.707407 2.735023 2.157358 39 H 8.142855 6.863284 5.048407 4.641834 3.395250 40 H 6.929763 6.168634 5.893718 4.613159 3.395268 41 H 4.454822 3.753307 4.045638 2.656774 2.139391 42 H 2.697119 3.900246 6.114636 5.922922 7.113007 43 H 2.834318 3.580122 5.324628 5.508328 6.828139 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434881 13.667868 13.848536 12.817791 11.498608 33 H 9.651476 11.000005 11.537592 10.821910 9.449261 34 H 8.924765 10.199815 10.571795 9.741489 8.399797 35 H 11.126875 12.143229 12.047491 10.909890 9.772610 36 H 6.239846 7.305657 7.291437 6.199168 4.905401 37 H 2.879742 4.209583 5.252785 5.286107 4.298081 38 H 1.080772 2.125385 3.377507 3.863042 3.395667 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309942 9.456506 9.568447 8.553095 7.270689 43 H 7.830621 9.082707 9.447213 8.639356 7.314545 31 32 33 34 35 31 C 0.000000 32 H 15.198829 0.000000 33 H 12.957059 4.151606 0.000000 34 H 11.955938 4.951205 3.554330 0.000000 35 H 13.249036 5.565069 7.021576 4.255030 0.000000 36 H 8.605679 6.627213 5.419553 4.505903 5.824221 37 H 6.583634 10.697563 7.382789 6.956949 10.032725 38 H 4.569307 12.464816 9.394254 8.841988 11.410080 39 H 2.663251 14.570179 11.730652 11.014676 13.110576 40 H 2.666899 13.131319 11.434308 10.253431 11.023452 41 H 4.587896 10.720717 8.992268 7.842439 8.908659 42 H 10.889338 4.572897 3.830742 4.513567 6.136952 43 H 10.822112 5.149072 2.785747 4.420423 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.593009 2.212032 0.000000 39 H 8.304570 4.654839 2.449999 0.000000 40 H 6.519804 6.306846 4.943204 4.287525 0.000000 41 H 4.093567 4.774390 4.283361 4.942903 2.477055 42 H 2.681772 7.088144 8.474930 10.385177 8.891315 43 H 3.388167 6.151142 7.777264 9.899550 9.171018 41 42 43 41 H 0.000000 42 H 6.533056 0.000000 43 H 6.798317 1.780628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371190 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144454151 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6791866275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000090 -0.000051 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2767 96. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2418 1985. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000593 0.000000034 -0.000000032 2 9 -0.000000761 0.000000907 0.000000175 3 9 0.000000615 -0.000000143 0.000000093 4 8 -0.000000874 -0.000000031 -0.000000100 5 1 -0.000000629 0.000000197 -0.000000055 6 7 -0.000000991 -0.000000575 -0.000000353 7 7 -0.000000247 -0.000000572 -0.000000166 8 7 -0.000000451 -0.000000538 -0.000000260 9 7 0.000000237 -0.000000142 0.000000255 10 7 0.000001512 0.000000301 0.000000314 11 6 -0.000000671 -0.000000713 -0.000000333 12 6 -0.000000962 -0.000000604 -0.000000386 13 6 -0.000000203 -0.000000549 -0.000000278 14 6 -0.000000528 -0.000000455 0.000000026 15 6 -0.000000029 0.000000270 0.000000049 16 6 -0.000000442 0.000000332 0.000000169 17 6 -0.000000444 0.000000627 0.000000184 18 6 -0.000000199 0.000000414 -0.000000003 19 6 0.000000490 0.000001138 0.000000336 20 6 0.000000384 -0.000000240 0.000000216 21 6 0.000000027 -0.000000150 0.000000300 22 6 -0.000000026 -0.000000115 -0.000000305 23 6 -0.000000428 0.000000042 -0.000000062 24 6 0.000000148 0.000000198 -0.000000267 25 6 0.000000399 0.000000054 0.000000104 26 6 0.000000259 0.000000140 0.000000012 27 6 0.000000548 0.000000136 0.000000133 28 6 0.000000959 0.000000227 0.000000227 29 6 0.000001090 0.000000159 0.000000217 30 6 0.000000816 0.000000060 0.000000140 31 6 0.000001258 0.000000263 0.000000297 32 1 -0.000000553 -0.000000527 -0.000000300 33 1 -0.000001152 -0.000000592 -0.000000414 34 1 -0.000000803 0.000000467 -0.000000010 35 1 0.000000092 0.000001020 0.000000269 36 1 0.000000384 -0.000000226 -0.000000038 37 1 -0.000000567 0.000000126 -0.000000112 38 1 -0.000000063 0.000000096 0.000000003 39 1 0.000000425 0.000000192 0.000000120 40 1 0.000001438 0.000000204 0.000000306 41 1 0.000000914 0.000000094 0.000000197 42 1 0.000000071 -0.000000713 -0.000000265 43 1 -0.000000447 -0.000000811 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001512 RMS 0.000000489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000082 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 17 116 DE= 5.91D-12 DEPred=-1.74D-11 R=-3.39D-01 Trust test=-3.39D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00403 0.00592 0.00714 0.01179 Eigenvalues --- 0.01221 0.01530 0.01610 0.01681 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02116 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02425 0.02431 0.02516 0.02543 Eigenvalues --- 0.02694 0.03181 0.03678 0.04385 0.05507 Eigenvalues --- 0.05607 0.06065 0.06251 0.06933 0.07714 Eigenvalues --- 0.08060 0.08288 0.09243 0.12807 0.13418 Eigenvalues --- 0.15339 0.15755 0.15851 0.15956 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16119 Eigenvalues --- 0.16266 0.16825 0.20792 0.21704 0.22054 Eigenvalues --- 0.22739 0.22974 0.23402 0.23623 0.23870 Eigenvalues --- 0.23988 0.24435 0.24803 0.24923 0.25017 Eigenvalues --- 0.25212 0.25455 0.25854 0.26228 0.26981 Eigenvalues --- 0.27733 0.30443 0.32836 0.34171 0.34655 Eigenvalues --- 0.34938 0.35451 0.35503 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35975 0.36079 0.36297 Eigenvalues --- 0.36390 0.36479 0.36952 0.37974 0.40366 Eigenvalues --- 0.40825 0.41479 0.41931 0.42577 0.42985 Eigenvalues --- 0.43896 0.44805 0.45541 0.46168 0.46324 Eigenvalues --- 0.47238 0.47286 0.47418 0.48534 0.49439 Eigenvalues --- 0.50280 0.51820 0.52340 0.52698 0.53477 Eigenvalues --- 0.53898 0.54520 0.55490 0.56807 0.60425 Eigenvalues --- 0.62427 0.68177 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.50211776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31514 0.68486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 -0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 -0.00000 0.00000 -0.00000 3.19712 R3 2.53577 0.00000 0.00000 -0.00000 0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 0.00000 2.57530 R5 1.82259 -0.00000 -0.00000 0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 -0.00000 0.00000 2.03516 R17 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 -0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 0.00000 -0.00000 2.05728 R21 2.95587 0.00000 -0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 -0.00000 0.00000 -0.00000 2.77440 R23 2.63482 0.00000 -0.00000 0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 0.00000 2.61408 R26 2.03917 -0.00000 -0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59119 0.00000 0.00000 -0.00000 0.00000 2.59119 R29 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R30 2.56898 0.00000 0.00000 -0.00000 0.00000 2.56898 R31 2.61439 -0.00000 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Maximum Force 0.000001 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=-3.704227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229540 5.328494 7.763834 2 9 0 -0.197831 7.355221 1.466909 3 9 0 3.059949 10.104032 4.835240 4 8 0 2.796910 5.893055 5.092816 5 1 0 1.849065 5.717083 5.063913 6 7 0 4.816673 6.251645 1.482629 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713041 7.232808 3.431499 9 7 0 1.925697 7.700852 8.772245 10 7 0 -0.170292 9.202917 15.904718 11 6 0 4.854869 7.605720 1.393743 12 6 0 4.716550 6.055252 2.779317 13 6 0 4.480675 7.502132 4.824283 14 6 0 2.996157 7.285831 5.186105 15 6 0 2.089118 8.057256 4.171785 16 6 0 1.295019 7.348521 3.271156 17 6 0 0.562161 8.047798 2.329094 18 6 0 0.533549 9.442835 2.311035 19 6 0 1.361788 10.105874 3.179708 20 6 0 2.146558 9.442784 4.069955 21 6 0 2.645197 7.810112 6.511781 22 6 0 2.261042 7.093777 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265335 7.314880 11.081499 26 6 0 1.073352 6.442486 12.155685 27 6 0 0.703880 6.924035 13.397253 28 6 0 0.521512 8.297125 13.582487 29 6 0 0.714247 9.178112 12.514755 30 6 0 1.083351 8.686676 11.277192 31 6 0 0.139709 8.798053 14.864288 32 1 0 4.938607 8.132773 0.458303 33 1 0 4.646414 5.110382 3.289488 34 1 0 1.287033 6.270070 3.235122 35 1 0 -0.182628 9.943198 1.668757 36 1 0 2.664572 8.883028 6.637770 37 1 0 1.578551 4.616983 9.986529 38 1 0 1.218450 5.378683 12.031833 39 1 0 0.557679 6.246519 14.225629 40 1 0 0.572905 10.238835 12.662281 41 1 0 1.235116 9.356944 10.444276 42 1 0 4.766971 8.530575 5.010630 43 1 0 5.078324 6.830252 5.437948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663215 5.432748 0.000000 4 O 2.788364 4.924794 4.227040 0.000000 5 H 2.754148 4.451036 4.556738 0.964474 0.000000 6 N 6.855581 5.134528 5.400646 4.152286 4.681671 7 N 6.507284 5.179982 3.420765 4.002815 4.627373 8 N 5.344465 5.290677 3.598212 2.868182 3.628299 9 N 2.595630 7.615560 4.749927 4.191102 4.206297 10 N 9.329756 14.555585 11.566322 11.690026 11.565116 11 C 7.256456 5.059436 4.615973 4.566350 5.106070 12 C 5.617722 5.250093 4.833609 3.010582 3.681876 13 C 4.293398 5.760379 2.964535 2.344420 3.188918 14 C 3.326192 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515935 16 C 5.013780 2.341784 3.626869 2.773536 2.486471 17 C 6.301679 1.341870 4.092409 4.156342 3.816752 18 C 7.038266 2.367614 3.632009 5.045992 4.815615 19 C 6.677616 3.596135 2.371612 4.844317 4.800954 20 C 5.529829 4.077981 1.362789 3.750971 3.867468 21 C 2.810486 5.808655 2.871389 2.389893 2.666631 22 C 1.770532 6.641834 4.185423 2.858798 2.942180 23 C 1.691845 8.364761 6.607168 4.430583 4.324810 24 C 2.555268 8.506504 6.074566 4.887740 4.821970 25 C 3.985263 9.725370 7.072182 6.342842 6.253403 26 C 4.676121 10.802727 8.422731 7.290860 7.170855 27 C 6.050521 11.972139 9.432471 8.625971 8.497808 28 C 6.751804 12.173408 9.285629 9.112163 8.999174 29 C 6.299756 11.234310 8.082981 8.379395 8.293466 30 C 4.993478 9.982777 6.885824 6.999079 6.928899 31 C 8.174453 13.479075 10.526879 10.534771 10.414491 32 H 8.280930 5.291963 5.154881 5.575115 6.049171 33 H 5.090051 5.641614 5.462854 2.699117 3.367763 34 H 4.720605 2.551265 4.516955 2.423405 1.991520 35 H 8.016483 2.595881 4.535062 6.083213 5.789207 36 H 3.753928 6.104535 2.212756 3.368135 3.628400 37 H 2.422893 9.123453 7.670595 5.202037 5.051291 38 H 4.386415 10.841133 8.804032 7.134849 7.004576 39 H 6.737409 12.829066 10.455676 9.409961 9.267417 40 H 7.130965 11.586441 8.213776 9.007153 8.933645 41 H 4.939844 9.308778 5.945539 6.563220 6.524862 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542731 14.285884 13.539182 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354971 13 C 3.583750 2.420807 1.437490 4.706782 12.136729 14 C 4.254357 3.336907 2.455431 3.765438 11.339765 15 C 4.234542 3.160524 2.848281 4.617137 12.003299 16 C 4.099269 3.681869 3.423737 5.548322 12.852736 17 C 4.695055 4.238150 4.371419 6.594982 13.644353 18 C 5.405099 4.427488 4.858786 6.835189 13.614006 19 C 5.447145 3.951739 4.421403 6.113804 12.848676 20 C 4.899708 3.279305 3.446513 5.019426 12.061797 21 C 5.695305 4.533492 3.754650 2.374724 9.904249 22 C 6.711664 5.799089 4.865167 1.335208 8.877473 23 C 8.503555 7.972651 6.867046 2.300133 7.750779 24 C 8.872649 7.990544 7.034092 1.341539 6.842958 25 C 10.289839 9.285450 8.391419 2.432634 5.374863 26 C 11.312073 10.464116 9.485956 3.709130 4.818909 27 C 12.622418 11.674270 10.746393 4.846337 3.499267 28 C 13.001499 11.837233 11.033777 5.046356 2.586853 29 C 12.128557 10.813841 10.113362 4.201939 3.503552 30 C 10.761065 9.499492 8.766029 2.820666 4.822046 31 C 14.402326 13.182310 12.412656 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646311 14.110051 34 H 3.940803 4.081920 3.564121 5.754542 13.086025 35 H 6.217332 5.326224 5.866945 7.741621 14.255201 36 H 6.175046 4.658258 4.147243 2.549403 9.696139 37 H 9.245207 8.883476 7.722434 3.332453 7.688577 38 H 11.180115 10.537807 9.466556 4.064182 5.617171 39 H 13.435888 12.586802 11.608317 5.807405 3.477006 40 H 12.605232 11.143419 10.553874 4.837746 3.484088 41 H 10.138123 8.736066 8.110915 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786546 11.979556 43 H 4.005970 3.236946 2.078778 4.670603 11.946999 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235463 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540366 1.564181 0.000000 16 C 4.032786 3.690708 3.547422 2.562193 1.394286 17 C 4.415615 4.629458 4.677443 3.829810 2.393157 18 C 4.784372 5.403008 5.065821 4.356964 2.793209 19 C 4.652103 5.274683 4.383099 3.827459 2.389574 20 C 4.227513 4.443645 3.127818 2.572948 1.390452 21 C 5.578417 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601777 2.560506 3.595275 23 C 8.823618 7.255591 5.675866 4.728208 5.817853 24 C 8.984568 7.655019 5.721410 4.781719 5.731443 25 C 10.335471 9.078754 7.037487 6.144287 6.998135 26 C 11.466140 10.066733 8.153658 7.278973 8.208649 27 C 12.719263 11.384062 9.385850 8.532782 9.397464 28 C 12.954594 11.803933 9.644331 8.811686 9.543387 29 C 11.970550 10.979501 8.725723 7.905501 8.529463 30 C 10.633690 9.609288 7.388165 6.536247 7.203786 31 C 14.321661 13.210487 11.014767 10.203594 10.893971 32 H 1.076961 3.122900 4.434996 5.180978 4.681371 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466337 3.773958 2.785537 2.171339 35 H 5.560199 6.352276 6.136982 5.434889 3.870757 36 H 5.824838 5.205247 2.914419 2.183647 2.663480 37 H 9.669683 7.991218 6.587502 5.672426 6.775500 38 H 11.460898 9.914812 8.191454 7.325397 8.349440 39 H 13.600388 12.179936 10.264100 9.420155 10.329755 40 H 12.338900 11.504136 9.175751 8.395569 8.896443 41 H 9.903612 9.042851 6.749688 5.919386 6.462402 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470455 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759677 2.366141 1.371201 0.000000 20 C 2.397736 2.736219 2.386544 1.359445 0.000000 21 C 3.540862 4.678718 4.977058 4.245041 2.979392 22 C 4.473124 5.648858 6.066909 5.449582 4.267790 23 C 6.404376 7.597881 8.193755 7.742203 6.632961 24 C 6.512285 7.602086 7.967297 7.351421 6.275395 25 C 7.810473 8.811142 9.054543 8.380767 7.380128 26 C 8.933359 9.969966 10.305853 9.699060 8.690949 27 C 10.152216 11.125964 11.370030 10.721715 9.768516 28 C 10.383724 11.256229 11.329538 10.592236 9.718106 29 C 9.440807 10.249314 10.208753 9.403359 8.569493 30 C 8.119857 8.986003 9.014767 8.225624 7.324369 31 C 11.740384 12.564730 12.575970 11.820884 10.998216 32 H 4.669360 4.760289 4.955140 4.908443 4.749284 33 H 4.030068 5.121708 6.053360 5.979613 5.062422 34 H 1.079083 2.122886 3.389412 3.836933 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945184 4.866459 4.855438 3.892402 2.678683 37 H 7.255200 8.452210 9.126559 8.746869 7.656163 38 H 8.979732 10.084544 10.558424 10.036284 8.987202 39 H 11.034426 12.032131 12.335905 11.728324 10.764681 40 H 9.852340 10.562931 10.381881 9.516260 8.771439 41 H 7.449228 8.247600 8.163895 7.304169 6.439725 42 H 4.059245 5.010402 5.103125 4.174819 2.929771 43 H 4.390557 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 3.795367 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799125 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398791 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775983 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834127 9.943758 11.270056 33 H 4.655812 5.336204 6.751316 7.325954 8.775360 34 H 3.866890 4.577494 6.214300 6.551380 7.915664 35 H 6.000128 7.045743 9.116600 8.856412 9.879493 36 H 1.080461 2.085984 4.456895 3.866958 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114634 5.922918 7.113003 43 H 2.834317 3.580120 5.324625 5.508323 6.828134 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434870 13.667859 13.848536 12.817799 11.498616 33 H 9.651462 10.999992 11.537590 10.821918 9.449270 34 H 8.924787 10.199835 10.571800 9.741477 8.399783 35 H 11.126910 12.143264 12.047504 10.909877 9.772593 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568446 8.553114 7.270710 43 H 7.830591 9.082681 9.447210 8.639375 7.314567 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957056 4.151606 0.000000 34 H 11.955942 4.951200 3.554331 0.000000 35 H 13.249049 5.565059 7.021576 4.255030 0.000000 36 H 8.605681 6.627212 5.419553 4.505905 5.824226 37 H 6.583627 10.697562 7.382789 6.956951 10.032729 38 H 4.569308 12.464797 9.394227 8.842024 11.410134 39 H 2.663251 14.570166 11.730632 11.014706 13.110627 40 H 2.666899 13.131334 11.434323 10.253409 11.023421 41 H 4.587896 10.720732 8.992287 7.842409 8.908615 42 H 10.889338 4.572897 3.830742 4.513566 6.136950 43 H 10.822109 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942904 2.477055 42 H 2.681770 7.088144 8.474887 10.385145 8.891350 43 H 3.388165 6.151143 7.777210 9.899511 9.171054 41 42 43 41 H 0.000000 42 H 6.533099 0.000000 43 H 6.798363 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145046606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792458687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 932 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3139 515. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000631 -0.000000019 0.000000002 2 9 -0.000000722 0.000000917 0.000000200 3 9 0.000000639 -0.000000108 0.000000110 4 8 -0.000000770 -0.000000095 -0.000000132 5 1 -0.000000746 0.000000172 -0.000000059 6 7 -0.000001010 -0.000000568 -0.000000374 7 7 -0.000000287 -0.000000619 -0.000000239 8 7 -0.000000500 -0.000000608 -0.000000296 9 7 0.000000251 -0.000000098 0.000000025 10 7 0.000001514 0.000000299 0.000000309 11 6 -0.000000613 -0.000000599 -0.000000309 12 6 -0.000000937 -0.000000591 -0.000000346 13 6 -0.000000264 -0.000000607 -0.000000236 14 6 -0.000000325 -0.000000139 -0.000000048 15 6 -0.000000073 0.000000001 0.000000122 16 6 -0.000000441 0.000000413 0.000000124 17 6 -0.000000393 0.000000703 0.000000195 18 6 -0.000000052 0.000000549 0.000000160 19 6 0.000000343 0.000000903 0.000000176 20 6 0.000000257 -0.000000111 0.000000112 21 6 -0.000000006 -0.000000163 0.000000046 22 6 -0.000000056 -0.000000031 -0.000000066 23 6 -0.000000344 0.000000005 -0.000000123 24 6 0.000000109 0.000000077 -0.000000090 25 6 0.000000376 0.000000067 0.000000116 26 6 0.000000236 0.000000089 0.000000041 27 6 0.000000514 0.000000146 0.000000130 28 6 0.000000963 0.000000196 0.000000228 29 6 0.000001125 0.000000197 0.000000239 30 6 0.000000843 0.000000122 0.000000151 31 6 0.000001255 0.000000265 0.000000292 32 1 -0.000000555 -0.000000549 -0.000000297 33 1 -0.000001166 -0.000000597 -0.000000391 34 1 -0.000000819 0.000000443 0.000000031 35 1 0.000000116 0.000000985 0.000000343 36 1 0.000000368 -0.000000202 -0.000000013 37 1 -0.000000557 0.000000103 -0.000000107 38 1 -0.000000113 0.000000092 0.000000010 39 1 0.000000403 0.000000172 0.000000109 40 1 0.000001462 0.000000222 0.000000301 41 1 0.000000939 0.000000112 0.000000201 42 1 0.000000076 -0.000000735 -0.000000260 43 1 -0.000000410 -0.000000811 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001514 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000044 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 117 DE= -9.55D-12 DEPred=-3.70D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00104 0.00403 0.00592 0.00714 0.01179 Eigenvalues --- 0.01221 0.01530 0.01610 0.01681 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02116 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02425 0.02431 0.02516 0.02543 Eigenvalues --- 0.02694 0.03181 0.03678 0.04385 0.05507 Eigenvalues --- 0.05607 0.06065 0.06251 0.06933 0.07714 Eigenvalues --- 0.08060 0.08288 0.09243 0.12807 0.13418 Eigenvalues --- 0.15339 0.15755 0.15851 0.15956 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16119 Eigenvalues --- 0.16266 0.16825 0.20792 0.21704 0.22054 Eigenvalues --- 0.22739 0.22974 0.23402 0.23623 0.23870 Eigenvalues --- 0.23988 0.24435 0.24803 0.24923 0.25017 Eigenvalues --- 0.25212 0.25455 0.25854 0.26228 0.26981 Eigenvalues --- 0.27733 0.30443 0.32836 0.34171 0.34655 Eigenvalues --- 0.34938 0.35451 0.35503 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35975 0.36079 0.36297 Eigenvalues --- 0.36390 0.36479 0.36952 0.37974 0.40366 Eigenvalues --- 0.40825 0.41479 0.41931 0.42577 0.42985 Eigenvalues --- 0.43896 0.44805 0.45541 0.46168 0.46324 Eigenvalues --- 0.47238 0.47286 0.47418 0.48534 0.49439 Eigenvalues --- 0.50280 0.51820 0.52340 0.52698 0.53477 Eigenvalues --- 0.53898 0.54520 0.55490 0.56807 0.60425 Eigenvalues --- 0.62427 0.68177 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.30467488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84271 0.15729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 -0.00000 0.00000 -0.00000 -0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 0.00000 -0.00000 0.00000 0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 -0.00000 -0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 0.00000 0.00000 2.71646 R13 2.52318 -0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 -0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 -0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 0.00000 0.00000 2.63482 R24 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R25 2.61408 0.00000 -0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59119 0.00000 -0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 0.00000 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0.00000 3.13253 D94 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00633 D95 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D97 3.13757 0.00000 0.00000 -0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 -0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 -0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 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=-1.983855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229542 5.328495 7.763834 2 9 0 -0.197831 7.355215 1.466908 3 9 0 3.059943 10.104033 4.835241 4 8 0 2.796911 5.893055 5.092816 5 1 0 1.849067 5.717081 5.063912 6 7 0 4.816676 6.251646 1.482630 7 7 0 4.790270 8.247140 2.541868 8 7 0 4.713041 7.232811 3.431500 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605722 1.393744 12 6 0 4.716553 6.055254 2.779318 13 6 0 4.480674 7.502135 4.824284 14 6 0 2.996157 7.285832 5.186106 15 6 0 2.089117 8.057254 4.171785 16 6 0 1.295019 7.348518 3.271155 17 6 0 0.562160 8.047794 2.329093 18 6 0 0.533545 9.442830 2.311035 19 6 0 1.361782 10.105873 3.179708 20 6 0 2.146553 9.442783 4.069954 21 6 0 2.645196 7.810113 6.511781 22 6 0 2.261042 7.093778 7.631287 23 6 0 1.761919 5.489021 9.381826 24 6 0 1.654001 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073341 6.442484 12.155681 27 6 0 0.703869 6.924034 13.397250 28 6 0 0.521513 8.297125 13.582488 29 6 0 0.714260 9.178113 12.514758 30 6 0 1.083363 8.686677 11.277195 31 6 0 0.139710 8.798053 14.864289 32 1 0 4.938609 8.132774 0.458303 33 1 0 4.646417 5.110384 3.289490 34 1 0 1.287035 6.270067 3.235121 35 1 0 -0.182633 9.943192 1.668756 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578555 4.616983 9.986529 38 1 0 1.218428 5.378681 12.031827 39 1 0 0.557659 6.246517 14.225623 40 1 0 0.572927 10.238837 12.662287 41 1 0 1.235137 9.356946 10.444281 42 1 0 4.766968 8.530579 5.010630 43 1 0 5.078324 6.830257 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046346 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924794 4.227040 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855581 5.134529 5.400648 4.152286 4.681671 7 N 6.507284 5.179982 3.420767 4.002815 4.627373 8 N 5.344465 5.290677 3.598213 2.868182 3.628299 9 N 2.595629 7.615561 4.749925 4.191102 4.206299 10 N 9.329756 14.555588 11.566320 11.690026 11.565118 11 C 7.256456 5.059437 4.615975 4.566351 5.106070 12 C 5.617722 5.250093 4.833610 3.010582 3.681875 13 C 4.293398 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301678 1.341870 4.092409 4.156342 3.816751 18 C 7.038265 2.367615 3.632009 5.045992 4.815614 19 C 6.677616 3.596136 2.371612 4.844317 4.800954 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364761 6.607166 4.430582 4.324811 24 C 2.555267 8.506504 6.074564 4.887740 4.821971 25 C 3.985263 9.725371 7.072180 6.342841 6.253404 26 C 4.676120 10.802723 8.422730 7.290859 7.170854 27 C 6.050520 11.972135 9.432469 8.625970 8.497807 28 C 6.751804 12.173410 9.285627 9.112162 8.999175 29 C 6.299756 11.234316 8.082978 8.379395 8.293470 30 C 4.993478 9.982784 6.885821 6.999079 6.928902 31 C 8.174453 13.479077 10.526877 10.534771 10.414493 32 H 8.280930 5.291965 5.154884 5.575116 6.049171 33 H 5.090050 5.641614 5.462854 2.699117 3.367762 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016482 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104535 2.212755 3.368135 3.628400 37 H 2.422892 9.123453 7.670593 5.202036 5.051292 38 H 4.386415 10.841124 8.804032 7.134848 7.004574 39 H 6.737409 12.829060 10.455675 9.409960 9.267415 40 H 7.130966 11.586451 8.213773 9.007153 8.933650 41 H 4.939844 9.308789 5.945535 6.563220 6.524868 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548322 12.852737 17 C 4.695056 4.238151 4.371419 6.594982 13.644354 18 C 5.405101 4.427490 4.858787 6.835189 13.614007 19 C 5.447149 3.951741 4.421405 6.113803 12.848676 20 C 4.899710 3.279307 3.446514 5.019426 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904248 22 C 6.711664 5.799089 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750780 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312073 10.464118 9.485957 3.709130 4.818909 27 C 12.622418 11.674271 10.746393 4.846337 3.499266 28 C 13.001498 11.837232 11.033776 5.046356 2.586853 29 C 12.128556 10.813839 10.113359 4.201939 3.503552 30 C 10.761064 9.499489 8.766026 2.820666 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646311 14.110049 34 H 3.940803 4.081920 3.564121 5.754543 13.086027 35 H 6.217335 5.326226 5.866946 7.741621 14.255202 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245207 8.883475 7.722432 3.332453 7.688577 38 H 11.180116 10.537810 9.466559 4.064183 5.617171 39 H 13.435889 12.586804 11.608319 5.807405 3.477006 40 H 12.605230 11.143416 10.553869 4.837745 3.484088 41 H 10.138121 8.736062 8.110910 2.452596 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032787 3.690708 3.547422 2.562193 1.394286 17 C 4.415617 4.629459 4.677443 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356964 2.793209 19 C 4.652106 5.274686 4.383100 3.827459 2.389575 20 C 4.227515 4.443646 3.127819 2.572948 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595274 23 C 8.823618 7.255591 5.675866 4.728207 5.817852 24 C 8.984568 7.655019 5.721409 4.781719 5.731442 25 C 10.335471 9.078754 7.037486 6.144286 6.998134 26 C 11.466141 10.066734 8.153660 7.278973 8.208647 27 C 12.719264 11.384062 9.385851 8.532782 9.397462 28 C 12.954594 11.803932 9.644330 8.811686 9.543387 29 C 11.970549 10.979499 8.725719 7.905500 8.529464 30 C 10.633689 9.609285 7.388161 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466337 3.773958 2.785537 2.171339 35 H 5.560202 6.352278 6.136982 5.434889 3.870758 36 H 5.824838 5.205247 2.914418 2.183647 2.663480 37 H 9.669682 7.991217 6.587501 5.672426 6.775499 38 H 11.460900 9.914814 8.191458 7.325397 8.349437 39 H 13.600389 12.179938 10.264103 9.420155 10.329753 40 H 12.338898 11.504133 9.175746 8.395568 8.896446 41 H 9.903610 9.042847 6.749682 5.919385 6.462406 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792816 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245041 2.979392 22 C 4.473124 5.648858 6.066908 5.449582 4.267789 23 C 6.404375 7.597880 8.193754 7.742203 6.632960 24 C 6.512285 7.602086 7.967296 7.351420 6.275394 25 C 7.810473 8.811142 9.054542 8.380767 7.380127 26 C 8.933356 9.969963 10.305849 9.699057 8.690947 27 C 10.152214 11.125961 11.370027 10.721712 9.768514 28 C 10.383725 11.256229 11.329538 10.592235 9.718106 29 C 9.440810 10.249318 10.208756 9.403361 8.569494 30 C 8.119861 8.986008 9.014771 8.225626 7.324369 31 C 11.740385 12.564731 12.575970 11.820883 10.998216 32 H 4.669361 4.760292 4.955143 4.908447 4.749286 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892402 2.678683 37 H 7.255200 8.452209 9.126558 8.746869 7.656162 38 H 8.979727 10.084537 10.558417 10.036279 8.987199 39 H 11.034423 12.032125 12.335900 11.728320 10.764679 40 H 9.852346 10.562938 10.381888 9.516264 8.771441 41 H 7.449235 8.247609 8.163902 7.304174 6.439727 42 H 4.059245 5.010402 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016207 4.722813 3.012890 2.501914 1.397070 27 C 7.208576 5.974942 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090860 4.149325 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726615 9.834127 9.943758 11.270057 33 H 4.655812 5.336204 6.751315 7.325953 8.775359 34 H 3.866891 4.577495 6.214300 6.551381 7.915665 35 H 6.000128 7.045742 9.116599 8.856411 9.879493 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838147 3.485321 1.076911 2.222893 2.928432 38 H 6.198260 4.836667 2.707408 2.735022 2.157357 39 H 8.142850 6.863282 5.048407 4.641833 3.395250 40 H 6.929770 6.168637 5.893715 4.613159 3.395267 41 H 4.454830 3.753312 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114634 5.922917 7.113003 43 H 2.834316 3.580120 5.324625 5.508322 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434872 13.667860 13.848536 12.817799 11.498615 33 H 9.651462 10.999992 11.537589 10.821916 9.449268 34 H 8.924785 10.199834 10.571801 9.741482 8.399788 35 H 11.126906 12.143260 12.047504 10.909882 9.772598 36 H 6.239840 7.305653 7.291439 6.199175 4.905408 37 H 2.879743 4.209581 5.252780 5.286100 4.298074 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309921 9.456487 9.568445 8.553110 7.270705 43 H 7.830594 9.082683 9.447208 8.639370 7.314562 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955944 4.951200 3.554331 0.000000 35 H 13.249050 5.565063 7.021577 4.255030 0.000000 36 H 8.605681 6.627212 5.419552 4.505905 5.824226 37 H 6.583628 10.697562 7.382788 6.956951 10.032728 38 H 4.569308 12.464799 9.394230 8.842019 11.410126 39 H 2.663251 14.570167 11.730633 11.014703 13.110620 40 H 2.666899 13.131332 11.434320 10.253416 11.023429 41 H 4.587896 10.720730 8.992284 7.842417 8.908625 42 H 10.889336 4.572897 3.830742 4.513566 6.136950 43 H 10.822108 5.149072 2.785746 4.420422 7.181564 36 37 38 39 40 36 H 0.000000 37 H 5.531071 0.000000 38 H 6.592998 2.212039 0.000000 39 H 8.304564 4.654839 2.450000 0.000000 40 H 6.519815 6.306838 4.943204 4.287525 0.000000 41 H 4.093581 4.774382 4.283360 4.942903 2.477055 42 H 2.681770 7.088144 8.474892 10.385149 8.891343 43 H 3.388164 6.151142 7.777217 9.899515 9.171046 41 42 43 41 H 0.000000 42 H 6.533091 0.000000 43 H 6.798354 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145050246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792462347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2406 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2125 421. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000616 -0.000000122 -0.000000032 2 9 -0.000000651 0.000000997 0.000000293 3 9 0.000000690 -0.000000049 0.000000132 4 8 -0.000000718 -0.000000100 -0.000000139 5 1 -0.000000798 0.000000161 -0.000000056 6 7 -0.000001026 -0.000000569 -0.000000337 7 7 -0.000000265 -0.000000612 -0.000000277 8 7 -0.000000476 -0.000000606 -0.000000255 9 7 0.000000238 -0.000000064 0.000000084 10 7 0.000001518 0.000000285 0.000000277 11 6 -0.000000626 -0.000000567 -0.000000309 12 6 -0.000000943 -0.000000616 -0.000000384 13 6 -0.000000315 -0.000000630 -0.000000305 14 6 -0.000000281 -0.000000091 -0.000000120 15 6 -0.000000153 -0.000000042 0.000000017 16 6 -0.000000479 0.000000502 0.000000096 17 6 -0.000000365 0.000000780 0.000000217 18 6 -0.000000004 0.000000548 0.000000240 19 6 0.000000231 0.000000651 0.000000043 20 6 0.000000183 -0.000000095 0.000000071 21 6 0.000000054 -0.000000188 -0.000000088 22 6 -0.000000101 -0.000000010 0.000000034 23 6 -0.000000384 0.000000033 -0.000000033 24 6 0.000000124 0.000000014 -0.000000098 25 6 0.000000379 0.000000022 0.000000142 26 6 0.000000276 0.000000114 -0.000000013 27 6 0.000000592 -0.000000091 0.000000062 28 6 0.000000978 0.000000165 0.000000169 29 6 0.000001122 0.000000328 0.000000053 30 6 0.000000833 0.000000072 0.000000080 31 6 0.000001154 0.000000408 0.000000648 32 1 -0.000000555 -0.000000552 -0.000000285 33 1 -0.000001162 -0.000000611 -0.000000386 34 1 -0.000000811 0.000000454 0.000000034 35 1 0.000000194 0.000000952 0.000000404 36 1 0.000000367 -0.000000113 0.000000007 37 1 -0.000000563 0.000000101 -0.000000111 38 1 -0.000000088 0.000000103 0.000000031 39 1 0.000000418 0.000000163 0.000000177 40 1 0.000001419 0.000000281 0.000000327 41 1 0.000000911 0.000000128 0.000000190 42 1 0.000000090 -0.000000700 -0.000000244 43 1 -0.000000387 -0.000000834 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001518 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000055 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 118 DE= -7.73D-12 DEPred=-1.98D-12 R= 3.90D+00 Trust test= 3.90D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00104 0.00403 0.00592 0.00714 0.01179 Eigenvalues --- 0.01221 0.01530 0.01610 0.01681 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02116 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02425 0.02431 0.02516 0.02543 Eigenvalues --- 0.02694 0.03181 0.03678 0.04385 0.05507 Eigenvalues --- 0.05607 0.06065 0.06251 0.06933 0.07714 Eigenvalues --- 0.08060 0.08288 0.09243 0.12807 0.13418 Eigenvalues --- 0.15339 0.15755 0.15851 0.15956 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16119 Eigenvalues --- 0.16266 0.16825 0.20792 0.21704 0.22054 Eigenvalues --- 0.22739 0.22974 0.23402 0.23623 0.23870 Eigenvalues --- 0.23988 0.24435 0.24803 0.24923 0.25017 Eigenvalues --- 0.25212 0.25455 0.25854 0.26228 0.26981 Eigenvalues --- 0.27733 0.30443 0.32836 0.34171 0.34655 Eigenvalues --- 0.34938 0.35451 0.35503 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35975 0.36079 0.36297 Eigenvalues --- 0.36390 0.36479 0.36952 0.37974 0.40366 Eigenvalues --- 0.40825 0.41479 0.41931 0.42577 0.42985 Eigenvalues --- 0.43896 0.44805 0.45541 0.46168 0.46324 Eigenvalues --- 0.47238 0.47286 0.47418 0.48534 0.49439 Eigenvalues --- 0.50280 0.51820 0.52340 0.52698 0.53477 Eigenvalues --- 0.53898 0.54520 0.55490 0.56807 0.60425 Eigenvalues --- 0.62427 0.68177 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.99442897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18060 0.81940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 -0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 -0.00000 0.00000 -0.00000 2.53577 R4 2.57530 0.00000 -0.00000 0.00000 0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 -0.00000 0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 -0.00000 0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 -0.00000 0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 -0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 -0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R18 2.91624 -0.00000 0.00000 -0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 -0.00000 0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 -0.00000 0.00000 0.00000 2.62757 R25 2.61408 -0.00000 -0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 -0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R30 2.56898 0.00000 -0.00000 0.00000 0.00000 2.56898 R31 2.61439 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 0.000005 0.000004 NO Predicted change in Energy=-5.328969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763833 2 9 0 -0.197830 7.355219 1.466908 3 9 0 3.059945 10.104033 4.835242 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717082 5.063911 6 7 0 4.816675 6.251644 1.482630 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713041 7.232809 3.431500 9 7 0 1.925697 7.700852 8.772244 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605719 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996157 7.285832 5.186105 15 6 0 2.089118 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271155 17 6 0 0.562161 8.047797 2.329093 18 6 0 0.533548 9.442834 2.311035 19 6 0 1.361785 10.105875 3.179708 20 6 0 2.146555 9.442784 4.069955 21 6 0 2.645196 7.810113 6.511781 22 6 0 2.261041 7.093777 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081499 26 6 0 1.073350 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083353 8.686676 11.277193 31 6 0 0.139710 8.798052 14.864289 32 1 0 4.938610 8.132772 0.458304 33 1 0 4.646415 5.110382 3.289490 34 1 0 1.287034 6.270069 3.235120 35 1 0 -0.182630 9.943196 1.668756 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578551 4.616984 9.986528 38 1 0 1.218446 5.378683 12.031831 39 1 0 0.557676 6.246519 14.225628 40 1 0 0.572910 10.238835 12.662283 41 1 0 1.235120 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754150 4.451035 4.556737 0.964474 0.000000 6 N 6.855581 5.134529 5.400648 4.152286 4.681670 7 N 6.507284 5.179982 3.420767 4.002815 4.627372 8 N 5.344465 5.290677 3.598213 2.868182 3.628298 9 N 2.595630 7.615561 4.749925 4.191102 4.206299 10 N 9.329756 14.555588 11.566320 11.690026 11.565118 11 C 7.256456 5.059436 4.615976 4.566351 5.106070 12 C 5.617722 5.250093 4.833610 3.010582 3.681875 13 C 4.293398 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513165 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301679 1.341870 4.092409 4.156342 3.816750 18 C 7.038265 2.367615 3.632009 5.045992 4.815614 19 C 6.677616 3.596136 2.371612 4.844318 4.800954 20 C 5.529828 4.077980 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185421 2.858797 2.942181 23 C 1.691845 8.364761 6.607166 4.430582 4.324811 24 C 2.555267 8.506504 6.074564 4.887739 4.821972 25 C 3.985263 9.725372 7.072180 6.342841 6.253404 26 C 4.676120 10.802727 8.422729 7.290859 7.170856 27 C 6.050520 11.972139 9.432469 8.625970 8.497809 28 C 6.751804 12.173411 9.285627 9.112162 8.999175 29 C 6.299756 11.234313 8.082979 8.379395 8.293469 30 C 4.993478 9.982780 6.885822 6.999079 6.928901 31 C 8.174453 13.479077 10.526877 10.534771 10.414493 32 H 8.280930 5.291964 5.154885 5.575116 6.049171 33 H 5.090050 5.641614 5.462855 2.699117 3.367762 34 H 4.720606 2.551265 4.516955 2.423406 1.991519 35 H 8.016483 2.595881 4.535063 6.083213 5.789206 36 H 3.753928 6.104536 2.212755 3.368135 3.628401 37 H 2.422892 9.123453 7.670592 5.202036 5.051292 38 H 4.386414 10.841132 8.804030 7.134848 7.004577 39 H 6.737409 12.829066 10.455674 9.409960 9.267418 40 H 7.130965 11.586445 8.213774 9.007153 8.933648 41 H 4.939844 9.308782 5.945536 6.563220 6.524865 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879085 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354970 13 C 3.583751 2.420807 1.437490 4.706781 12.136728 14 C 4.254358 3.336907 2.455431 3.765437 11.339765 15 C 4.234543 3.160525 2.848281 4.617137 12.003299 16 C 4.099270 3.681869 3.423736 5.548322 12.852738 17 C 4.695056 4.238151 4.371419 6.594983 13.644354 18 C 5.405101 4.427490 4.858787 6.835189 13.614007 19 C 5.447149 3.951742 4.421405 6.113804 12.848677 20 C 4.899710 3.279307 3.446514 5.019426 12.061797 21 C 5.695306 4.533492 3.754650 2.374723 9.904249 22 C 6.711664 5.799089 4.865166 1.335208 8.877473 23 C 8.503554 7.972651 6.867045 2.300133 7.750779 24 C 8.872649 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674270 10.746392 4.846337 3.499267 28 C 13.001498 11.837233 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412655 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304534 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940803 4.081920 3.564120 5.754544 13.086028 35 H 6.217335 5.326226 5.866946 7.741621 14.255203 36 H 6.175047 4.658259 4.147243 2.549403 9.696138 37 H 9.245207 8.883475 7.722432 3.332453 7.688576 38 H 11.180114 10.537806 9.466555 4.064182 5.617171 39 H 13.435888 12.586802 11.608316 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484088 41 H 10.138123 8.736065 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945984 3.584744 2.540366 1.564180 0.000000 16 C 4.032786 3.690708 3.547422 2.562193 1.394286 17 C 4.415616 4.629459 4.677442 3.829810 2.393157 18 C 4.784375 5.403009 5.065821 4.356964 2.793209 19 C 4.652107 5.274686 4.383100 3.827459 2.389576 20 C 4.227515 4.443646 3.127819 2.572948 1.390453 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595274 23 C 8.823618 7.255590 5.675866 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731442 25 C 10.335471 9.078753 7.037486 6.144286 6.998134 26 C 11.466140 10.066732 8.153658 7.278972 8.208648 27 C 12.719263 11.384061 9.385849 8.532782 9.397463 28 C 12.954594 11.803932 9.644330 8.811686 9.543387 29 C 11.970550 10.979500 8.725721 7.905501 8.529463 30 C 10.633690 9.609287 7.388163 6.536247 7.203787 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681373 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231323 3.466336 3.773958 2.785537 2.171339 35 H 5.560202 6.352278 6.136982 5.434889 3.870758 36 H 5.824839 5.205247 2.914418 2.183647 2.663480 37 H 9.669682 7.991217 6.587501 5.672426 6.775499 38 H 11.460897 9.914811 8.191453 7.325396 8.349439 39 H 13.600388 12.179935 10.264100 9.420155 10.329754 40 H 12.338900 11.504135 9.175750 8.395569 8.896444 41 H 9.903612 9.042850 6.749686 5.919386 6.462403 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123938 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426483 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678718 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066909 5.449582 4.267789 23 C 6.404376 7.597880 8.193754 7.742203 6.632960 24 C 6.512285 7.602086 7.967297 7.351420 6.275394 25 C 7.810474 8.811143 9.054543 8.380767 7.380127 26 C 8.933359 9.969966 10.305852 9.699060 8.690948 27 C 10.152216 11.125964 11.370030 10.721714 9.768515 28 C 10.383725 11.256230 11.329539 10.592236 9.718106 29 C 9.440809 10.249316 10.208754 9.403359 8.569493 30 C 8.119859 8.986005 9.014768 8.225625 7.324369 31 C 11.740385 12.564732 12.575971 11.820884 10.998216 32 H 4.669361 4.760291 4.955143 4.908447 4.749287 33 H 4.030068 5.121708 6.053361 5.979615 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140863 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255200 8.452209 9.126558 8.746869 7.656162 38 H 8.979731 10.084543 10.558422 10.036283 8.987201 39 H 11.034426 12.032130 12.335904 11.728323 10.764680 40 H 9.852342 10.562934 10.381883 9.516261 8.771440 41 H 7.449231 8.247603 8.163897 7.304170 6.439726 42 H 4.059244 5.010401 5.103125 4.174820 2.929772 43 H 4.390556 5.616326 6.103945 5.444447 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222553 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090860 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726615 9.834127 9.943758 11.270057 33 H 4.655812 5.336203 6.751315 7.325953 8.775359 34 H 3.866891 4.577495 6.214301 6.551382 7.915666 35 H 6.000128 7.045743 9.116600 8.856412 9.879493 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198259 4.836666 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395268 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900245 6.114634 5.922917 7.113003 43 H 2.834316 3.580120 5.324624 5.508322 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397479 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404538 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448438 3.710812 32 H 12.434870 13.667860 13.848537 12.817800 11.498616 33 H 9.651460 10.999990 11.537588 10.821917 9.449269 34 H 8.924788 10.199836 10.571802 9.741480 8.399786 35 H 11.126910 12.143264 12.047505 10.909880 9.772595 36 H 6.239840 7.305653 7.291439 6.199176 4.905409 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397829 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568445 8.553113 7.270708 43 H 7.830590 9.082680 9.447208 8.639373 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955945 4.951200 3.554330 0.000000 35 H 13.249051 5.565063 7.021577 4.255030 0.000000 36 H 8.605681 6.627213 5.419552 4.505906 5.824226 37 H 6.583627 10.697562 7.382788 6.956952 10.032728 38 H 4.569308 12.464797 9.394226 8.842024 11.410132 39 H 2.663251 14.570166 11.730631 11.014707 13.110626 40 H 2.666899 13.131334 11.434322 10.253413 11.023424 41 H 4.587896 10.720732 8.992286 7.842413 8.908618 42 H 10.889337 4.572897 3.830742 4.513566 6.136949 43 H 10.822108 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531071 0.000000 38 H 6.592996 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519816 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942904 2.477055 42 H 2.681770 7.088144 8.474887 10.385145 8.891348 43 H 3.388164 6.151142 7.777210 9.899510 9.171051 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371194 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7144901620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792313722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= -0.000008 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3178 1047. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1928 1812. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000578 -0.000000056 -0.000000163 2 9 -0.000000676 0.000000981 0.000000261 3 9 0.000000436 -0.000000254 -0.000000075 4 8 -0.000000754 -0.000000160 -0.000000150 5 1 -0.000000744 0.000000201 -0.000000048 6 7 -0.000001019 -0.000000576 -0.000000314 7 7 -0.000000284 -0.000000587 -0.000000277 8 7 -0.000000485 -0.000000639 -0.000000288 9 7 0.000000247 -0.000000020 0.000000023 10 7 0.000001495 0.000000318 0.000000361 11 6 -0.000000620 -0.000000564 -0.000000305 12 6 -0.000000943 -0.000000621 -0.000000380 13 6 -0.000000245 -0.000000609 -0.000000288 14 6 -0.000000320 -0.000000204 -0.000000050 15 6 -0.000000193 0.000000291 -0.000000040 16 6 -0.000000480 0.000000440 0.000000102 17 6 -0.000000399 0.000000615 0.000000184 18 6 0.000000053 0.000000717 0.000000254 19 6 0.000000439 0.000000387 0.000000307 20 6 0.000000330 0.000000171 0.000000138 21 6 0.000000027 -0.000000122 -0.000000030 22 6 -0.000000056 -0.000000045 -0.000000094 23 6 -0.000000378 0.000000021 -0.000000030 24 6 0.000000073 0.000000044 0.000000074 25 6 0.000000386 0.000000102 0.000000077 26 6 0.000000225 0.000000112 0.000000103 27 6 0.000000512 0.000000234 0.000000156 28 6 0.000000956 0.000000233 0.000000242 29 6 0.000001105 0.000000130 0.000000284 30 6 0.000000809 0.000000150 0.000000218 31 6 0.000001307 0.000000199 0.000000130 32 1 -0.000000555 -0.000000556 -0.000000283 33 1 -0.000001162 -0.000000590 -0.000000394 34 1 -0.000000812 0.000000431 0.000000030 35 1 0.000000123 0.000000976 0.000000351 36 1 0.000000370 -0.000000150 -0.000000002 37 1 -0.000000578 0.000000008 -0.000000043 38 1 -0.000000101 0.000000034 0.000000001 39 1 0.000000410 0.000000165 0.000000101 40 1 0.000001465 0.000000201 0.000000289 41 1 0.000000941 0.000000124 0.000000180 42 1 0.000000074 -0.000000706 -0.000000248 43 1 -0.000000401 -0.000000825 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001495 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000023 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 119 DE= 1.82D-12 DEPred=-5.33D-12 R=-3.41D-01 Trust test=-3.41D-01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00104 0.00403 0.00592 0.00714 0.01179 Eigenvalues --- 0.01221 0.01530 0.01610 0.01681 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02116 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02425 0.02431 0.02516 0.02543 Eigenvalues --- 0.02694 0.03181 0.03678 0.04385 0.05507 Eigenvalues --- 0.05607 0.06065 0.06251 0.06933 0.07714 Eigenvalues --- 0.08060 0.08288 0.09243 0.12807 0.13418 Eigenvalues --- 0.15339 0.15755 0.15851 0.15956 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16119 Eigenvalues --- 0.16266 0.16825 0.20792 0.21704 0.22054 Eigenvalues --- 0.22739 0.22974 0.23402 0.23623 0.23870 Eigenvalues --- 0.23988 0.24435 0.24803 0.24923 0.25017 Eigenvalues --- 0.25212 0.25455 0.25854 0.26228 0.26981 Eigenvalues --- 0.27733 0.30443 0.32836 0.34171 0.34655 Eigenvalues --- 0.34938 0.35451 0.35503 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35975 0.36079 0.36297 Eigenvalues --- 0.36390 0.36479 0.36952 0.37974 0.40366 Eigenvalues --- 0.40825 0.41479 0.41931 0.42577 0.42985 Eigenvalues --- 0.43896 0.44805 0.45541 0.46168 0.46324 Eigenvalues --- 0.47238 0.47286 0.47418 0.48534 0.49439 Eigenvalues --- 0.50280 0.51820 0.52340 0.52698 0.53477 Eigenvalues --- 0.53898 0.54520 0.55490 0.56807 0.60425 Eigenvalues --- 0.62427 0.68177 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.82458354D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03795699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 -0.00000 0.00000 -0.00000 -0.00000 2.48554 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 0.00000 0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 0.00000 0.00000 0.00000 0.00000 2.03917 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 -0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 0.00000 0.00000 0.00000 0.00000 2.63020 R34 2.03507 0.00000 0.00000 0.00000 0.00000 2.03507 R35 2.77474 0.00000 0.00000 0.00000 0.00000 2.77474 R36 2.64008 0.00000 0.00000 0.00000 0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 -0.00000 0.00000 -0.00000 -0.00000 2.61158 R39 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 -0.00000 0.00000 -0.00000 -0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 -0.00000 0.00000 -0.00000 -0.00000 2.64112 R43 2.69888 -0.00000 0.00000 -0.00000 -0.00000 2.69888 R44 2.61118 -0.00000 0.00000 -0.00000 -0.00000 2.61118 R45 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R46 2.04059 0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 0.00000 0.00000 0.00000 0.00000 1.55271 A2 1.89766 -0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 0.00000 0.00000 0.00000 0.00000 1.78813 A4 1.78358 -0.00000 0.00000 -0.00000 -0.00000 1.78358 A5 1.91506 0.00000 0.00000 0.00000 0.00000 1.91506 A6 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.84502 A27 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07679 A31 2.13389 0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A35 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 -0.00000 0.00000 -0.00000 -0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 -0.00000 0.00000 0.00000 0.00000 2.11528 A42 2.10616 -0.00000 0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 -0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 -0.00000 0.00000 -0.00000 -0.00000 1.96587 A47 2.19169 -0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 0.00000 0.00000 0.00000 0.00000 2.12445 A49 1.94690 -0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23347 A52 1.99988 -0.00000 0.00000 -0.00000 -0.00000 1.99988 A53 2.09210 0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 -0.00000 0.00000 -0.00000 -0.00000 2.07987 A58 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 -0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A68 2.09047 -0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D1 -0.00289 0.00000 0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 -0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 -0.00000 0.00000 -0.00000 -0.00000 3.12900 D5 -2.86826 0.00000 0.00000 -0.00000 -0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 -0.00000 -0.00000 1.26450 D8 0.00419 0.00000 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-3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 -0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.046322D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229538 5.328495 7.763833 2 9 0 -0.197829 7.355221 1.466906 3 9 0 3.059946 10.104033 4.835242 4 8 0 2.796908 5.893055 5.092816 5 1 0 1.849063 5.717083 5.063911 6 7 0 4.816674 6.251644 1.482631 7 7 0 4.790271 8.247137 2.541869 8 7 0 4.713040 7.232808 3.431501 9 7 0 1.925696 7.700852 8.772245 10 7 0 -0.170289 9.202916 15.904720 11 6 0 4.854871 7.605719 1.393745 12 6 0 4.716550 6.055252 2.779319 13 6 0 4.480673 7.502133 4.824284 14 6 0 2.996156 7.285831 5.186105 15 6 0 2.089118 8.057256 4.171785 16 6 0 1.295019 7.348521 3.271154 17 6 0 0.562162 8.047798 2.329092 18 6 0 0.533550 9.442835 2.311033 19 6 0 1.361787 10.105875 3.179707 20 6 0 2.146556 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261040 7.093778 7.631287 23 6 0 1.761916 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073354 6.442486 12.155685 27 6 0 0.703883 6.924034 13.397253 28 6 0 0.521514 8.297124 13.582488 29 6 0 0.714247 9.178112 12.514756 30 6 0 1.083350 8.686676 11.277192 31 6 0 0.139711 8.798052 14.864289 32 1 0 4.938610 8.132772 0.458304 33 1 0 4.646413 5.110381 3.289490 34 1 0 1.287034 6.270070 3.235120 35 1 0 -0.182626 9.943198 1.668753 36 1 0 2.664569 8.883028 6.637770 37 1 0 1.578550 4.616984 9.986528 38 1 0 1.218453 5.378683 12.031833 39 1 0 0.557683 6.246519 14.225630 40 1 0 0.572904 10.238834 12.662282 41 1 0 1.235114 9.356944 10.444276 42 1 0 4.766969 8.530575 5.010631 43 1 0 5.078322 6.830253 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046348 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400647 4.152286 4.681671 7 N 6.507283 5.179981 3.420767 4.002815 4.627373 8 N 5.344464 5.290676 3.598213 2.868182 3.628299 9 N 2.595629 7.615563 4.749925 4.191102 4.206299 10 N 9.329756 14.555590 11.566321 11.690025 11.565117 11 C 7.256456 5.059435 4.615975 4.566351 5.106070 12 C 5.617721 5.250092 4.833610 3.010582 3.681875 13 C 4.293397 5.760378 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013781 2.341784 3.626869 2.773536 2.486470 17 C 6.301680 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529829 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808656 2.871388 2.389893 2.666632 22 C 1.770532 6.641836 4.185422 2.858797 2.942181 23 C 1.691845 8.364763 6.607166 4.430582 4.324811 24 C 2.555267 8.506506 6.074565 4.887739 4.821972 25 C 3.985263 9.725374 7.072181 6.342841 6.253404 26 C 4.676120 10.802731 8.422729 7.290859 7.170857 27 C 6.050520 11.972143 9.432469 8.625970 8.497809 28 C 6.751804 12.173413 9.285628 9.112162 8.999175 29 C 6.299756 11.234314 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885823 6.999079 6.928900 31 C 8.174453 13.479079 10.526878 10.534771 10.414493 32 H 8.280929 5.291963 5.154884 5.575116 6.049171 33 H 5.090050 5.641613 5.462854 2.699117 3.367763 34 H 4.720606 2.551265 4.516955 2.423406 1.991520 35 H 8.016484 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123455 7.670593 5.202036 5.051292 38 H 4.386415 10.841136 8.804030 7.134848 7.004578 39 H 6.737409 12.829071 10.455674 9.409960 9.267418 40 H 7.130965 11.586445 8.213776 9.007153 8.933647 41 H 4.939844 9.308781 5.945538 6.563220 6.524864 42 H 4.926662 6.211977 2.328187 3.293085 4.053733 43 H 3.972478 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042507 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812637 14.354969 13 C 3.583750 2.420806 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617138 12.003300 16 C 4.099269 3.681868 3.423736 5.548323 12.852739 17 C 4.695055 4.238150 4.371419 6.594984 13.644356 18 C 5.405100 4.427488 4.858786 6.835191 13.614010 19 C 5.447147 3.951740 4.421404 6.113805 12.848679 20 C 4.899709 3.279306 3.446514 5.019427 12.061798 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503554 7.972650 6.867044 2.300133 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285449 8.391418 2.432634 5.374863 26 C 11.312071 10.464115 9.485954 3.709130 4.818909 27 C 12.622416 11.674269 10.746391 4.846337 3.499266 28 C 13.001498 11.837232 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766029 2.820666 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081919 3.564120 5.754544 13.086028 35 H 6.217333 5.326224 5.866945 7.741623 14.255206 36 H 6.175046 4.658259 4.147243 2.549403 9.696139 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180113 10.537805 9.466553 4.064182 5.617171 39 H 13.435887 12.586800 11.608315 5.807405 3.477006 40 H 12.605232 11.143420 10.553873 4.837746 3.484087 41 H 10.138124 8.736066 8.110915 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786544 11.979555 43 H 4.005970 3.236946 2.078778 4.670601 11.946996 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690707 3.547422 2.562193 1.394286 17 C 4.415615 4.629458 4.677442 3.829810 2.393157 18 C 4.784373 5.403008 5.065821 4.356964 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417827 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721408 4.781719 5.731443 25 C 10.335470 9.078753 7.037486 6.144286 6.998135 26 C 11.466139 10.066731 8.153656 7.278972 8.208649 27 C 12.719262 11.384060 9.385848 8.532782 9.397465 28 C 12.954594 11.803932 9.644329 8.811686 9.543388 29 C 11.970550 10.979500 8.725722 7.905501 8.529464 30 C 10.633691 9.609287 7.388164 6.536247 7.203788 31 C 14.321661 13.210486 11.014765 10.203594 10.893972 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352276 6.136982 5.434889 3.870758 36 H 5.824838 5.205247 2.914418 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775500 38 H 11.460896 9.914810 8.191451 7.325396 8.349441 39 H 13.600387 12.179934 10.264098 9.420155 10.329756 40 H 12.338900 11.504135 9.175751 8.395569 8.896445 41 H 9.903613 9.042851 6.749688 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066910 5.449583 4.267790 23 C 6.404377 7.597882 8.193756 7.742204 6.632961 24 C 6.512286 7.602088 7.967299 7.351422 6.275395 25 C 7.810475 8.811144 9.054545 8.380769 7.380129 26 C 8.933361 9.969969 10.305856 9.699062 8.690949 27 C 10.152218 11.125967 11.370033 10.721717 9.768517 28 C 10.383727 11.256232 11.329541 10.592238 9.718107 29 C 9.440809 10.249317 10.208756 9.403361 8.569494 30 C 8.119859 8.986006 9.014769 8.225626 7.324370 31 C 11.740386 12.564733 12.575973 11.820886 10.998217 32 H 4.669360 4.760290 4.955141 4.908445 4.749285 33 H 4.030068 5.121708 6.053360 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255201 8.452211 9.126560 8.746870 7.656163 38 H 8.979734 10.084546 10.558426 10.036285 8.987202 39 H 11.034429 12.032134 12.335908 11.728326 10.764682 40 H 9.852342 10.562934 10.381884 9.516262 8.771441 41 H 7.449231 8.247602 8.163897 7.304171 6.439726 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616325 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452572 5.530397 4.951994 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751315 7.325952 8.775358 34 H 3.866891 4.577496 6.214302 6.551382 7.915667 35 H 6.000129 7.045744 9.116602 8.856414 9.879496 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928431 38 H 6.198259 4.836666 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929772 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114633 5.922917 7.113002 43 H 2.834316 3.580119 5.324623 5.508321 6.828132 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848536 12.817800 11.498616 33 H 9.651459 10.999989 11.537588 10.821917 9.449269 34 H 8.924790 10.199838 10.571802 9.741480 8.399786 35 H 11.126914 12.143268 12.047508 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199177 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309916 9.456484 9.568444 8.553113 7.270709 43 H 7.830588 9.082678 9.447207 8.639374 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957054 4.151606 0.000000 34 H 11.955945 4.951199 3.554330 0.000000 35 H 13.249054 5.565060 7.021576 4.255030 0.000000 36 H 8.605681 6.627212 5.419552 4.505905 5.824227 37 H 6.583627 10.697562 7.382788 6.956953 10.032731 38 H 4.569308 12.464796 9.394225 8.842026 11.410137 39 H 2.663251 14.570165 11.730630 11.014709 13.110631 40 H 2.666899 13.131335 11.434323 10.253412 11.023425 41 H 4.587896 10.720733 8.992287 7.842412 8.908618 42 H 10.889336 4.572897 3.830742 4.513565 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592996 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306836 4.943204 4.287525 0.000000 41 H 4.093584 4.774380 4.283360 4.942903 2.477055 42 H 2.681770 7.088143 8.474884 10.385143 8.891349 43 H 3.388164 6.151141 7.777207 9.899507 9.171052 41 42 43 41 H 0.000000 42 H 6.533099 0.000000 43 H 6.798362 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145150790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792562871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3329 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3073 504. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000586 -0.000000092 -0.000000119 2 9 -0.000000671 0.000000994 0.000000290 3 9 0.000000574 -0.000000159 0.000000017 4 8 -0.000000717 -0.000000093 -0.000000139 5 1 -0.000000789 0.000000168 -0.000000056 6 7 -0.000001008 -0.000000573 -0.000000370 7 7 -0.000000303 -0.000000636 -0.000000263 8 7 -0.000000498 -0.000000618 -0.000000295 9 7 0.000000237 0.000000039 0.000000048 10 7 0.000001488 0.000000320 0.000000340 11 6 -0.000000618 -0.000000566 -0.000000305 12 6 -0.000000928 -0.000000575 -0.000000348 13 6 -0.000000264 -0.000000615 -0.000000282 14 6 -0.000000266 -0.000000160 -0.000000160 15 6 -0.000000186 0.000000131 -0.000000016 16 6 -0.000000465 0.000000450 0.000000077 17 6 -0.000000339 0.000000760 0.000000204 18 6 0.000000059 0.000000721 0.000000333 19 6 0.000000284 0.000000292 0.000000154 20 6 0.000000207 0.000000139 0.000000070 21 6 0.000000047 -0.000000125 -0.000000077 22 6 -0.000000079 -0.000000083 -0.000000001 23 6 -0.000000377 -0.000000014 -0.000000035 24 6 0.000000077 0.000000022 0.000000010 25 6 0.000000381 0.000000075 0.000000087 26 6 0.000000157 0.000000072 0.000000067 27 6 0.000000442 0.000000133 0.000000111 28 6 0.000000956 0.000000201 0.000000241 29 6 0.000001193 0.000000215 0.000000255 30 6 0.000000912 0.000000158 0.000000177 31 6 0.000001273 0.000000255 0.000000287 32 1 -0.000000557 -0.000000564 -0.000000283 33 1 -0.000001163 -0.000000599 -0.000000389 34 1 -0.000000810 0.000000447 0.000000035 35 1 0.000000151 0.000000937 0.000000405 36 1 0.000000368 -0.000000121 0.000000007 37 1 -0.000000570 0.000000029 -0.000000065 38 1 -0.000000151 0.000000051 -0.000000010 39 1 0.000000360 0.000000155 0.000000105 40 1 0.000001502 0.000000241 0.000000307 41 1 0.000000988 0.000000134 0.000000184 42 1 0.000000077 -0.000000715 -0.000000245 43 1 -0.000000390 -0.000000833 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000085 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 Trust test= 0.00D+00 RLast= 7.01D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00104 0.00403 0.00592 0.00714 0.01179 Eigenvalues --- 0.01221 0.01530 0.01610 0.01681 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02116 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02425 0.02431 0.02516 0.02543 Eigenvalues --- 0.02694 0.03181 0.03678 0.04385 0.05507 Eigenvalues --- 0.05607 0.06065 0.06251 0.06933 0.07714 Eigenvalues --- 0.08060 0.08288 0.09243 0.12807 0.13418 Eigenvalues --- 0.15339 0.15755 0.15851 0.15956 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16119 Eigenvalues --- 0.16266 0.16825 0.20792 0.21704 0.22054 Eigenvalues --- 0.22739 0.22974 0.23402 0.23623 0.23870 Eigenvalues --- 0.23988 0.24435 0.24803 0.24923 0.25017 Eigenvalues --- 0.25212 0.25455 0.25854 0.26228 0.26981 Eigenvalues --- 0.27733 0.30443 0.32836 0.34171 0.34655 Eigenvalues --- 0.34938 0.35451 0.35503 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35975 0.36079 0.36297 Eigenvalues --- 0.36390 0.36479 0.36952 0.37974 0.40366 Eigenvalues --- 0.40825 0.41479 0.41931 0.42577 0.42985 Eigenvalues --- 0.43896 0.44805 0.45541 0.46168 0.46324 Eigenvalues --- 0.47238 0.47286 0.47418 0.48534 0.49439 Eigenvalues --- 0.50280 0.51820 0.52340 0.52698 0.53477 Eigenvalues --- 0.53898 0.54520 0.55490 0.56807 0.60425 Eigenvalues --- 0.62427 0.68177 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.28911320D-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: 0.01060 0.98940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 -0.00000 0.00000 -0.00000 3.34582 R2 3.19712 0.00000 -0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 0.00000 0.00000 -0.00000 0.00000 1.82259 R6 2.66460 -0.00000 -0.00000 0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 -0.00000 0.00000 -0.00000 2.56535 R8 2.48554 0.00000 0.00000 -0.00000 0.00000 2.48554 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48826 -0.00000 0.00000 -0.00000 0.00000 2.48826 R11 2.54377 -0.00000 -0.00000 0.00000 -0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 0.00000 2.71646 R13 2.52318 0.00000 -0.00000 0.00000 -0.00000 2.52318 R14 2.53514 0.00000 -0.00000 0.00000 0.00000 2.53514 R15 2.18956 0.00000 -0.00000 0.00000 -0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 -0.00000 0.00000 -0.00000 2.91624 R19 2.04788 0.00000 -0.00000 0.00000 -0.00000 2.04788 R20 2.05728 0.00000 0.00000 -0.00000 0.00000 2.05728 R21 2.95587 -0.00000 -0.00000 0.00000 0.00000 2.95587 R22 2.77440 0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 0.00000 2.63482 R24 2.62757 -0.00000 0.00000 -0.00000 0.00000 2.62757 R25 2.61408 -0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 -0.00000 0.00000 0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 0.00000 0.00000 2.63701 R28 2.59120 -0.00000 -0.00000 0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 0.00000 0.00000 2.04911 R30 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R31 2.61439 0.00000 0.00000 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0.09109 D59 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D60 -0.07021 -0.00000 -0.00000 0.00000 -0.00000 -0.07021 D61 0.07647 -0.00000 -0.00000 0.00000 -0.00000 0.07647 D62 -3.13457 -0.00000 -0.00000 0.00000 -0.00000 -3.13457 D63 -3.10333 -0.00000 0.00000 -0.00000 0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 0.00000 0.00000 0.11110 D65 0.10858 0.00000 0.00000 -0.00000 0.00000 0.10858 D66 -2.96018 0.00000 0.00000 -0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 -0.00000 0.00000 -0.00000 -0.04681 D68 3.01833 -0.00000 -0.00000 0.00000 -0.00000 3.01833 D69 3.02758 0.00000 -0.00000 0.00000 -0.00000 3.02758 D70 -0.05221 -0.00000 -0.00000 -0.00000 -0.00000 -0.05221 D71 0.09397 -0.00000 0.00000 -0.00000 0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 0.00000 -3.10360 D73 -3.07183 -0.00000 -0.00000 0.00000 0.00000 -3.07183 D74 0.01378 -0.00000 0.00000 0.00000 0.00000 0.01378 D75 0.00869 0.00000 -0.00000 0.00000 -0.00000 0.00869 D76 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D77 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-0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D96 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D98 -0.00271 0.00000 0.00000 0.00000 0.00000 -0.00271 D99 0.00154 0.00000 -0.00000 -0.00000 -0.00000 0.00154 D100 -3.14088 0.00000 -0.00000 0.00000 -0.00000 -3.14088 D101 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D103 0.00084 -0.00000 -0.00000 -0.00000 -0.00000 0.00084 D104 3.14137 -0.00000 -0.00000 0.00000 -0.00000 3.14137 D105 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D106 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.989715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763833 2 9 0 -0.197830 7.355219 1.466907 3 9 0 3.059946 10.104033 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482631 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925697 7.700852 8.772245 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186106 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271154 17 6 0 0.562162 8.047797 2.329092 18 6 0 0.533549 9.442834 2.311034 19 6 0 1.361786 10.105875 3.179707 20 6 0 2.146555 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073350 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083353 8.686676 11.277193 31 6 0 0.139711 8.798052 14.864289 32 1 0 4.938609 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289490 34 1 0 1.287034 6.270069 3.235120 35 1 0 -0.182628 9.943196 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578551 4.616984 9.986528 38 1 0 1.218446 5.378683 12.031831 39 1 0 0.557677 6.246519 14.225628 40 1 0 0.572910 10.238835 12.662283 41 1 0 1.235120 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400647 4.152286 4.681671 7 N 6.507284 5.179982 3.420767 4.002815 4.627373 8 N 5.344464 5.290677 3.598213 2.868182 3.628299 9 N 2.595629 7.615562 4.749925 4.191102 4.206299 10 N 9.329756 14.555589 11.566320 11.690026 11.565117 11 C 7.256456 5.059435 4.615975 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301679 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529828 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364762 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887740 4.821972 25 C 3.985263 9.725373 7.072181 6.342841 6.253404 26 C 4.676120 10.802728 8.422729 7.290859 7.170856 27 C 6.050520 11.972140 9.432469 8.625970 8.497809 28 C 6.751804 12.173411 9.285628 9.112162 8.999175 29 C 6.299756 11.234314 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885823 6.999079 6.928901 31 C 8.174453 13.479078 10.526878 10.534771 10.414493 32 H 8.280929 5.291963 5.154884 5.575116 6.049171 33 H 5.090050 5.641614 5.462854 2.699117 3.367763 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123454 7.670593 5.202036 5.051292 38 H 4.386415 10.841133 8.804031 7.134848 7.004577 39 H 6.737409 12.829067 10.455674 9.409960 9.267418 40 H 7.130965 11.586446 8.213775 9.007153 8.933648 41 H 4.939844 9.308782 5.945537 6.563220 6.524865 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583750 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617137 12.003300 16 C 4.099269 3.681868 3.423736 5.548323 12.852738 17 C 4.695055 4.238150 4.371419 6.594984 13.644355 18 C 5.405100 4.427489 4.858786 6.835190 13.614009 19 C 5.447147 3.951740 4.421404 6.113804 12.848678 20 C 4.899709 3.279306 3.446514 5.019426 12.061798 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674269 10.746392 4.846337 3.499266 28 C 13.001498 11.837232 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081920 3.564120 5.754544 13.086028 35 H 6.217333 5.326225 5.866945 7.741622 14.255205 36 H 6.175046 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180114 10.537806 9.466555 4.064182 5.617171 39 H 13.435887 12.586801 11.608316 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138123 8.736065 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690708 3.547422 2.562193 1.394286 17 C 4.415615 4.629459 4.677442 3.829810 2.393157 18 C 4.784373 5.403009 5.065821 4.356964 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335470 9.078753 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278972 8.208649 27 C 12.719262 11.384061 9.385849 8.532782 9.397464 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979500 8.725721 7.905501 8.529464 30 C 10.633690 9.609287 7.388163 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352277 6.136982 5.434889 3.870758 36 H 5.824838 5.205246 2.914418 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775499 38 H 11.460897 9.914811 8.191453 7.325396 8.349440 39 H 13.600387 12.179935 10.264099 9.420155 10.329755 40 H 12.338900 11.504135 9.175749 8.395569 8.896445 41 H 9.903612 9.042850 6.749686 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404376 7.597881 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275395 25 C 7.810474 8.811144 9.054544 8.380768 7.380128 26 C 8.933359 9.969967 10.305853 9.699061 8.690949 27 C 10.152216 11.125965 11.370031 10.721715 9.768516 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440809 10.249317 10.208755 9.403360 8.569494 30 C 8.119859 8.986006 9.014770 8.225626 7.324369 31 C 11.740386 12.564732 12.575972 11.820885 10.998217 32 H 4.669360 4.760290 4.955141 4.908445 4.749285 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255200 8.452210 9.126559 8.746870 7.656163 38 H 8.979732 10.084544 10.558424 10.036284 8.987201 39 H 11.034427 12.032131 12.335906 11.728324 10.764681 40 H 9.852343 10.562935 10.381885 9.516262 8.771441 41 H 7.449232 8.247604 8.163898 7.304171 6.439727 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751315 7.325953 8.775359 34 H 3.866891 4.577495 6.214301 6.551382 7.915666 35 H 6.000129 7.045744 9.116601 8.856413 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114634 5.922917 7.113002 43 H 2.834316 3.580119 5.324624 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848536 12.817800 11.498616 33 H 9.651460 10.999990 11.537588 10.821917 9.449269 34 H 8.924788 10.199837 10.571802 9.741480 8.399786 35 H 11.126911 12.143266 12.047507 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568445 8.553112 7.270708 43 H 7.830590 9.082679 9.447208 8.639373 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955945 4.951199 3.554331 0.000000 35 H 13.249053 5.565061 7.021576 4.255030 0.000000 36 H 8.605681 6.627212 5.419552 4.505905 5.824226 37 H 6.583627 10.697562 7.382788 6.956952 10.032730 38 H 4.569308 12.464797 9.394226 8.842024 11.410134 39 H 2.663251 14.570166 11.730631 11.014707 13.110628 40 H 2.666899 13.131334 11.434322 10.253413 11.023426 41 H 4.587896 10.720732 8.992286 7.842413 8.908620 42 H 10.889336 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681769 7.088143 8.474887 10.385145 8.891348 43 H 3.388164 6.151142 7.777210 9.899509 9.171051 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145209331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792621415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3097 2944. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000599 -0.000000070 -0.000000110 2 9 -0.000000678 0.000000981 0.000000262 3 9 0.000000533 -0.000000185 0.000000009 4 8 -0.000000744 -0.000000111 -0.000000143 5 1 -0.000000766 0.000000179 -0.000000054 6 7 -0.000001017 -0.000000572 -0.000000359 7 7 -0.000000286 -0.000000614 -0.000000266 8 7 -0.000000490 -0.000000623 -0.000000277 9 7 0.000000244 0.000000001 0.000000038 10 7 0.000001500 0.000000311 0.000000341 11 6 -0.000000614 -0.000000578 -0.000000307 12 6 -0.000000939 -0.000000590 -0.000000372 13 6 -0.000000258 -0.000000611 -0.000000271 14 6 -0.000000300 -0.000000172 -0.000000088 15 6 -0.000000178 0.000000164 -0.000000001 16 6 -0.000000468 0.000000433 0.000000103 17 6 -0.000000379 0.000000710 0.000000190 18 6 0.000000049 0.000000693 0.000000271 19 6 0.000000340 0.000000427 0.000000181 20 6 0.000000273 0.000000110 0.000000119 21 6 0.000000029 -0.000000137 -0.000000031 22 6 -0.000000069 -0.000000062 -0.000000040 23 6 -0.000000370 -0.000000004 -0.000000051 24 6 0.000000088 0.000000042 0.000000011 25 6 0.000000385 0.000000085 0.000000081 26 6 0.000000240 0.000000081 0.000000076 27 6 0.000000525 0.000000159 0.000000141 28 6 0.000000957 0.000000213 0.000000238 29 6 0.000001109 0.000000188 0.000000239 30 6 0.000000823 0.000000145 0.000000165 31 6 0.000001270 0.000000252 0.000000263 32 1 -0.000000555 -0.000000560 -0.000000284 33 1 -0.000001166 -0.000000597 -0.000000388 34 1 -0.000000816 0.000000440 0.000000035 35 1 0.000000146 0.000000957 0.000000370 36 1 0.000000368 -0.000000146 -0.000000001 37 1 -0.000000570 0.000000038 -0.000000069 38 1 -0.000000097 0.000000059 0.000000004 39 1 0.000000415 0.000000160 0.000000115 40 1 0.000001453 0.000000226 0.000000293 41 1 0.000000933 0.000000123 0.000000178 42 1 0.000000078 -0.000000717 -0.000000249 43 1 -0.000000400 -0.000000827 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001500 RMS 0.000000475 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 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.68D-11 DEPred=-4.99D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 6.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00104 0.00403 0.00592 0.00714 0.01179 Eigenvalues --- 0.01221 0.01530 0.01610 0.01681 0.01842 Eigenvalues --- 0.01878 0.01942 0.02079 0.02116 0.02118 Eigenvalues --- 0.02121 0.02128 0.02182 0.02189 0.02221 Eigenvalues --- 0.02228 0.02235 0.02254 0.02259 0.02306 Eigenvalues --- 0.02363 0.02425 0.02431 0.02516 0.02543 Eigenvalues --- 0.02694 0.03181 0.03678 0.04385 0.05507 Eigenvalues --- 0.05607 0.06065 0.06251 0.06933 0.07714 Eigenvalues --- 0.08060 0.08288 0.09243 0.12807 0.13418 Eigenvalues --- 0.15339 0.15755 0.15851 0.15956 0.15978 Eigenvalues --- 0.16000 0.16005 0.16013 0.16027 0.16119 Eigenvalues --- 0.16266 0.16825 0.20792 0.21704 0.22054 Eigenvalues --- 0.22739 0.22974 0.23402 0.23623 0.23870 Eigenvalues --- 0.23988 0.24435 0.24803 0.24923 0.25017 Eigenvalues --- 0.25212 0.25455 0.25854 0.26228 0.26981 Eigenvalues --- 0.27733 0.30443 0.32836 0.34171 0.34655 Eigenvalues --- 0.34938 0.35451 0.35503 0.35796 0.35873 Eigenvalues --- 0.35929 0.35943 0.35975 0.36079 0.36297 Eigenvalues --- 0.36390 0.36479 0.36952 0.37974 0.40366 Eigenvalues --- 0.40825 0.41479 0.41931 0.42577 0.42985 Eigenvalues --- 0.43896 0.44805 0.45541 0.46168 0.46324 Eigenvalues --- 0.47238 0.47286 0.47418 0.48534 0.49439 Eigenvalues --- 0.50280 0.51820 0.52340 0.52698 0.53477 Eigenvalues --- 0.53898 0.54520 0.55490 0.56807 0.60425 Eigenvalues --- 0.62427 0.68177 1.28990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.27088162D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90270 0.09730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 0.00000 -0.00000 0.00000 0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 -0.00000 0.00000 -0.00000 -0.00000 2.57530 R5 1.82259 -0.00000 -0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 0.00000 0.00000 -0.00000 -0.00000 2.66460 R7 2.56535 -0.00000 0.00000 -0.00000 -0.00000 2.56535 R8 2.48554 -0.00000 -0.00000 0.00000 0.00000 2.48554 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 -0.00000 0.00000 0.00000 2.48826 R11 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 -0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 -0.00000 -0.00000 2.52318 R14 2.53514 -0.00000 -0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 0.00000 0.00000 2.18956 R16 2.03516 -0.00000 0.00000 -0.00000 -0.00000 2.03516 R17 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R18 2.91624 0.00000 0.00000 -0.00000 -0.00000 2.91624 R19 2.04788 -0.00000 0.00000 -0.00000 -0.00000 2.04788 R20 2.05728 -0.00000 -0.00000 -0.00000 -0.00000 2.05728 R21 2.95587 0.00000 -0.00000 0.00000 0.00000 2.95587 R22 2.77440 -0.00000 0.00000 -0.00000 -0.00000 2.77440 R23 2.63482 -0.00000 -0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 -0.00000 -0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 0.00000 0.00000 -0.00000 -0.00000 2.61408 R26 2.03917 -0.00000 -0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 -0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 -0.00000 0.00000 -0.00000 -0.00000 2.59120 R29 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 -0.00000 -0.00000 0.00000 0.00000 2.61439 R32 2.04177 -0.00000 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1.91506 -0.00000 -0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 -0.00000 0.00000 0.00000 2.10185 A7 2.25719 0.00000 0.00000 -0.00000 -0.00000 2.25719 A8 1.95936 -0.00000 -0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 -0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 0.00000 0.00000 2.14982 A11 2.12092 -0.00000 -0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 -0.00000 0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 -0.00000 -0.00000 2.13915 A15 1.93522 0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 -0.00000 0.00000 0.00000 1.87728 A17 1.91961 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A18 1.92500 0.00000 -0.00000 0.00000 0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A21 1.83264 -0.00000 0.00000 0.00000 0.00000 1.83264 A22 1.94153 0.00000 0.00000 -0.00000 -0.00000 1.94153 A23 1.95918 -0.00000 -0.00000 0.00000 0.00000 1.95918 A24 1.91416 -0.00000 -0.00000 0.00000 0.00000 1.91417 A25 1.97318 0.00000 -0.00000 0.00000 0.00000 1.97318 A26 1.84502 0.00000 0.00000 -0.00000 -0.00000 1.84502 A27 2.09260 0.00000 -0.00000 -0.00000 -0.00000 2.09260 A28 2.11177 -0.00000 -0.00000 0.00000 0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 -0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 0.00000 -0.00000 0.00000 0.00000 2.13389 A32 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A33 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 -0.00000 -0.00000 2.12356 A36 2.05197 0.00000 -0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A38 2.15442 -0.00000 -0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A40 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 A41 2.11528 0.00000 -0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 -0.00000 -0.00000 -0.00000 -0.00000 2.10616 A43 2.22957 0.00000 -0.00000 0.00000 0.00000 2.22957 A44 2.04386 -0.00000 0.00000 -0.00000 -0.00000 2.04386 A45 2.00952 -0.00000 0.00000 -0.00000 -0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 0.00000 0.00000 2.19169 A48 2.12445 -0.00000 -0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 -0.00000 -0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 0.00000 -0.00000 0.00000 0.00000 2.23347 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 -0.00000 -0.00000 2.09210 A54 2.19114 -0.00000 -0.00000 0.00000 0.00000 2.19114 A55 2.12290 0.00000 -0.00000 0.00000 0.00000 2.12290 A56 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 -0.00000 -0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 -0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 -0.00000 0.00000 0.00000 2.09017 A62 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A63 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A65 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09263 A66 2.09605 0.00000 -0.00000 0.00000 0.00000 2.09605 A67 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A68 2.09047 0.00000 -0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A70 2.10515 -0.00000 -0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 -0.00000 0.00000 0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 -0.00000 0.00000 0.00000 -0.00289 D2 3.08712 -0.00000 -0.00000 0.00000 0.00000 3.08712 D3 -0.00312 0.00000 -0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 -0.00000 -0.00000 -0.00000 3.12900 D5 -2.86826 0.00000 -0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 -0.00000 0.00000 0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 -0.00000 0.00000 0.00000 0.00419 D9 3.13883 -0.00000 -0.00000 0.00000 0.00000 3.13883 D10 -0.01344 -0.00000 0.00000 -0.00000 -0.00000 -0.01344 D11 3.12943 0.00000 0.00000 0.00000 0.00000 3.12943 D12 -0.01462 -0.00000 -0.00000 -0.00000 -0.00000 -0.01462 D13 -3.02474 0.00000 0.00000 0.00000 0.00000 -3.02474 D14 0.00647 -0.00000 0.00000 0.00000 0.00000 0.00647 D15 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D16 0.01861 0.00000 0.00000 0.00000 0.00000 0.01861 D17 -3.12419 -0.00000 -0.00000 -0.00000 -0.00000 -3.12419 D18 3.01355 0.00000 -0.00000 -0.00000 -0.00000 3.01355 D19 -0.12926 -0.00000 -0.00000 -0.00000 -0.00000 -0.12926 D20 1.73793 0.00000 -0.00000 -0.00000 -0.00000 1.73793 D21 -0.36814 -0.00000 0.00000 -0.00000 -0.00000 -0.36814 D22 -2.46107 -0.00000 0.00000 -0.00000 -0.00000 -2.46107 D23 -1.24345 0.00000 0.00000 0.00000 0.00000 -1.24345 D24 2.93366 0.00000 0.00000 -0.00000 -0.00000 2.93366 D25 0.84073 0.00000 0.00000 -0.00000 -0.00000 0.84073 D26 0.00831 0.00000 0.00000 -0.00000 -0.00000 0.00831 D27 -3.08395 0.00000 0.00000 -0.00000 -0.00000 -3.08395 D28 -0.01097 -0.00000 -0.00000 0.00000 0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 -0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 -0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 -0.00000 -0.00000 -0.00000 -2.93176 D33 -2.99562 0.00000 -0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 -0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 -0.00000 -0.00000 0.00000 0.00000 -0.85421 D36 -0.89459 0.00000 -0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 -0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 -0.00000 0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 -0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 -0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 -0.00000 0.00000 0.00000 1.94695 D42 -1.09469 -0.00000 -0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 -0.00000 0.00000 0.00000 -2.20376 D44 1.03779 -0.00000 -0.00000 -0.00000 -0.00000 1.03779 D45 0.08902 0.00000 0.00000 -0.00000 -0.00000 0.08901 D46 -3.02796 0.00000 0.00000 -0.00000 -0.00000 -3.02796 D47 -1.98029 0.00000 0.00000 -0.00000 -0.00000 -1.98029 D48 1.18592 0.00000 0.00000 -0.00000 -0.00000 1.18592 D49 2.20871 0.00000 0.00000 -0.00000 -0.00000 2.20871 D50 -0.90826 0.00000 0.00000 -0.00000 -0.00000 -0.90826 D51 -3.07392 0.00000 0.00000 -0.00000 -0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 -0.00000 -0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 -0.00000 -0.00000 -0.03016 D54 3.03123 -0.00000 -0.00000 -0.00000 -0.00000 3.03123 D55 0.05203 -0.00000 -0.00000 0.00000 0.00000 0.05203 D56 3.13374 -0.00000 -0.00000 0.00000 0.00000 3.13374 D57 -2.99061 0.00000 -0.00000 0.00000 0.00000 -2.99061 D58 0.09109 -0.00000 -0.00000 0.00000 0.00000 0.09109 D59 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D60 -0.07021 0.00000 0.00000 -0.00000 -0.00000 -0.07021 D61 0.07647 0.00000 0.00000 0.00000 0.00000 0.07647 D62 -3.13457 0.00000 0.00000 -0.00000 -0.00000 -3.13457 D63 -3.10333 -0.00000 -0.00000 0.00000 0.00000 -3.10333 D64 0.11110 -0.00000 -0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 -0.00000 -0.00000 0.00000 0.00000 0.10858 D66 -2.96018 -0.00000 -0.00000 0.00000 0.00000 -2.96018 D67 -0.04681 -0.00000 0.00000 -0.00000 -0.00000 -0.04681 D68 3.01833 0.00000 0.00000 -0.00000 -0.00000 3.01833 D69 3.02758 -0.00000 0.00000 -0.00000 -0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 -0.00000 0.00000 0.00000 0.09397 D72 -3.10360 0.00000 -0.00000 0.00000 0.00000 -3.10360 D73 -3.07183 0.00000 -0.00000 -0.00000 -0.00000 -3.07183 D74 0.01378 0.00000 -0.00000 0.00000 0.00000 0.01378 D75 0.00869 -0.00000 0.00000 -0.00000 -0.00000 0.00869 D76 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12254 D78 0.00686 0.00000 0.00000 -0.00000 -0.00000 0.00686 D79 -3.05523 0.00000 0.00000 0.00000 0.00000 -3.05523 D80 0.08593 0.00000 0.00000 0.00000 0.00000 0.08593 D81 0.09916 0.00000 0.00000 0.00000 0.00000 0.09916 D82 -3.04287 0.00000 0.00000 0.00000 0.00000 -3.04287 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13006 D87 3.13861 -0.00000 -0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D89 -0.00340 -0.00000 -0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 -0.00000 0.00000 0.00000 3.13924 D91 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 -0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D97 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 -0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 -0.00000 -0.00000 -3.14088 D101 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D102 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.950828D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7705 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6918 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3419 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3628 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9645 -DE/DX = 0.0 ! ! R6 R(4,14) 1.41 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3575 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3153 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3167 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3461 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4375 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3352 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3415 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1587 -DE/DX = 0.0 ! ! R16 R(11,32) 1.077 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0761 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5432 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0837 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0887 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5642 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4681 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3943 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3833 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0791 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3712 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0843 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3594 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0805 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3918 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0769 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4683 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3976 -DE/DX = 0.0 ! ! R38 R(26,27) 1.382 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0808 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3975 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0801 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3976 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4282 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3818 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0802 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0798 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9635 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7278 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4523 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1918 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7248 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.4273 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3272 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2628 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3038 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1754 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5195 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3176 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.118 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5644 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.8797 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5602 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9857 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2941 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0249 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1047 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.0028 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2414 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2526 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.6736 -DE/DX = 0.0 ! ! A25 A(13,14,21) 113.0549 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.712 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8973 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.9955 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.8642 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9912 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2627 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5909 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4712 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.739 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6707 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5693 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8499 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.4393 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.8495 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0381 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.1968 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.6739 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.745 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1044 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1371 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6362 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5747 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7218 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5494 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4798 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9681 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5849 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8686 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5429 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.633 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1992 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1678 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.658 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5361 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8044 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7578 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.44 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.802 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0059 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.899 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.095 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7939 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7748 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4313 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6161 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8787 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.5052 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.92 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.1653 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8789 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1785 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2784 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.3392 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.7765 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.4504 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2398 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8415 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7701 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3032 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8374 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3048 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3705 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2384 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0662 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0032 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.6636 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.4058 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.5761 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.0928 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0089 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2446 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.0866 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.1705 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4764 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6974 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6285 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9727 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.3284 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.2856 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -167.9777 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6364 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.7496 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -48.9426 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2565 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.8705 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.4374 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.1651 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.4379 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 111.5519 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7208 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.266 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 59.4612 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.1002 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4892 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -113.4624 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 67.9482 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 126.5498 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0396 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.1228 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.7179 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.7283 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.6766 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9813 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.55 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.3495 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 5.2192 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9565 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -4.0227 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.3814 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5978 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.8075 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.3653 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 6.2211 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.6061 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.6822 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 172.9375 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.4677 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.9916 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.3841 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -177.8234 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.003 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7896 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.498 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7991 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9083 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3928 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.0517 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.9236 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.6812 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.3435 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8162 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6363 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2085 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.339 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8292 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1108 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.195 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.8651 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0748 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9182 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4804 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.363 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0748 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9995 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7696 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1551 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0881 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9591 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9873 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0345 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.048 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.987 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9044 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763833 2 9 0 -0.197830 7.355219 1.466907 3 9 0 3.059946 10.104033 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482631 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925697 7.700852 8.772245 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186106 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271154 17 6 0 0.562162 8.047797 2.329092 18 6 0 0.533549 9.442834 2.311034 19 6 0 1.361786 10.105875 3.179707 20 6 0 2.146555 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073350 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083353 8.686676 11.277193 31 6 0 0.139711 8.798052 14.864289 32 1 0 4.938609 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289490 34 1 0 1.287034 6.270069 3.235120 35 1 0 -0.182628 9.943196 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578551 4.616984 9.986528 38 1 0 1.218446 5.378683 12.031831 39 1 0 0.557677 6.246519 14.225628 40 1 0 0.572910 10.238835 12.662283 41 1 0 1.235120 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400647 4.152286 4.681671 7 N 6.507284 5.179982 3.420767 4.002815 4.627373 8 N 5.344464 5.290677 3.598213 2.868182 3.628299 9 N 2.595629 7.615562 4.749925 4.191102 4.206299 10 N 9.329756 14.555589 11.566320 11.690026 11.565117 11 C 7.256456 5.059435 4.615975 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301679 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529828 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364762 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887740 4.821972 25 C 3.985263 9.725373 7.072181 6.342841 6.253404 26 C 4.676120 10.802728 8.422729 7.290859 7.170856 27 C 6.050520 11.972140 9.432469 8.625970 8.497809 28 C 6.751804 12.173411 9.285628 9.112162 8.999175 29 C 6.299756 11.234314 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885823 6.999079 6.928901 31 C 8.174453 13.479078 10.526878 10.534771 10.414493 32 H 8.280929 5.291963 5.154884 5.575116 6.049171 33 H 5.090050 5.641614 5.462854 2.699117 3.367763 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123454 7.670593 5.202036 5.051292 38 H 4.386415 10.841133 8.804031 7.134848 7.004577 39 H 6.737409 12.829067 10.455674 9.409960 9.267418 40 H 7.130965 11.586446 8.213775 9.007153 8.933648 41 H 4.939844 9.308782 5.945537 6.563220 6.524865 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583750 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617137 12.003300 16 C 4.099269 3.681868 3.423736 5.548323 12.852738 17 C 4.695055 4.238150 4.371419 6.594984 13.644355 18 C 5.405100 4.427489 4.858786 6.835190 13.614009 19 C 5.447147 3.951740 4.421404 6.113804 12.848678 20 C 4.899709 3.279306 3.446514 5.019426 12.061798 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674269 10.746392 4.846337 3.499266 28 C 13.001498 11.837232 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081920 3.564120 5.754544 13.086028 35 H 6.217333 5.326225 5.866945 7.741622 14.255205 36 H 6.175046 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180114 10.537806 9.466555 4.064182 5.617171 39 H 13.435887 12.586801 11.608316 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138123 8.736065 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690708 3.547422 2.562193 1.394286 17 C 4.415615 4.629459 4.677442 3.829810 2.393157 18 C 4.784373 5.403009 5.065821 4.356964 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335470 9.078753 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278972 8.208649 27 C 12.719262 11.384061 9.385849 8.532782 9.397464 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979500 8.725721 7.905501 8.529464 30 C 10.633690 9.609287 7.388163 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352277 6.136982 5.434889 3.870758 36 H 5.824838 5.205246 2.914418 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775499 38 H 11.460897 9.914811 8.191453 7.325396 8.349440 39 H 13.600387 12.179935 10.264099 9.420155 10.329755 40 H 12.338900 11.504135 9.175749 8.395569 8.896445 41 H 9.903612 9.042850 6.749686 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404376 7.597881 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275395 25 C 7.810474 8.811144 9.054544 8.380768 7.380128 26 C 8.933359 9.969967 10.305853 9.699061 8.690949 27 C 10.152216 11.125965 11.370031 10.721715 9.768516 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440809 10.249317 10.208755 9.403360 8.569494 30 C 8.119859 8.986006 9.014770 8.225626 7.324369 31 C 11.740386 12.564732 12.575972 11.820885 10.998217 32 H 4.669360 4.760290 4.955141 4.908445 4.749285 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255200 8.452210 9.126559 8.746870 7.656163 38 H 8.979732 10.084544 10.558424 10.036284 8.987201 39 H 11.034427 12.032131 12.335906 11.728324 10.764681 40 H 9.852343 10.562935 10.381885 9.516262 8.771441 41 H 7.449232 8.247604 8.163898 7.304171 6.439727 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751315 7.325953 8.775359 34 H 3.866891 4.577495 6.214301 6.551382 7.915666 35 H 6.000129 7.045744 9.116601 8.856413 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114634 5.922917 7.113002 43 H 2.834316 3.580119 5.324624 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848536 12.817800 11.498616 33 H 9.651460 10.999990 11.537588 10.821917 9.449269 34 H 8.924788 10.199837 10.571802 9.741480 8.399786 35 H 11.126911 12.143266 12.047507 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568445 8.553112 7.270708 43 H 7.830590 9.082679 9.447208 8.639373 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955945 4.951199 3.554331 0.000000 35 H 13.249053 5.565061 7.021576 4.255030 0.000000 36 H 8.605681 6.627212 5.419552 4.505905 5.824226 37 H 6.583627 10.697562 7.382788 6.956952 10.032730 38 H 4.569308 12.464797 9.394226 8.842024 11.410134 39 H 2.663251 14.570166 11.730631 11.014707 13.110628 40 H 2.666899 13.131334 11.434322 10.253413 11.023426 41 H 4.587896 10.720732 8.992286 7.842413 8.908620 42 H 10.889336 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681769 7.088143 8.474887 10.385145 8.891348 43 H 3.388164 6.151142 7.777210 9.899509 9.171051 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33543 -24.89990 -24.89894 -19.36778 -14.57241 Alpha occ. eigenvalues -- -14.51731 -14.50402 -14.49029 -14.47071 -10.42569 Alpha occ. eigenvalues -- -10.41341 -10.40132 -10.39507 -10.39108 -10.38633 Alpha occ. eigenvalues -- -10.37507 -10.37441 -10.37310 -10.37085 -10.35855 Alpha occ. eigenvalues -- -10.35845 -10.35338 -10.35174 -10.34915 -10.34728 Alpha occ. eigenvalues -- -10.34606 -10.33944 -10.32937 -10.32244 -10.30683 Alpha occ. eigenvalues -- -8.12199 -6.05858 -6.05510 -6.05289 -1.26124 Alpha occ. eigenvalues -- -1.25440 -1.12004 -1.10929 -1.03375 -0.94638 Alpha occ. eigenvalues -- -0.93968 -0.92015 -0.90413 -0.87839 -0.86644 Alpha occ. eigenvalues -- -0.86498 -0.83723 -0.80619 -0.80312 -0.77863 Alpha occ. eigenvalues -- -0.77060 -0.74749 -0.69834 -0.68864 -0.66238 Alpha occ. eigenvalues -- -0.65761 -0.64272 -0.63712 -0.62831 -0.61715 Alpha occ. eigenvalues -- -0.60436 -0.59540 -0.57773 -0.56942 -0.55873 Alpha occ. eigenvalues -- -0.54974 -0.54260 -0.52974 -0.52268 -0.51743 Alpha occ. eigenvalues -- -0.50299 -0.49282 -0.48921 -0.48462 -0.48158 Alpha occ. eigenvalues -- -0.47702 -0.46898 -0.46487 -0.45840 -0.45679 Alpha occ. eigenvalues -- -0.44756 -0.44660 -0.44100 -0.43621 -0.43353 Alpha occ. eigenvalues -- -0.42765 -0.41111 -0.40766 -0.39782 -0.39435 Alpha occ. eigenvalues -- -0.38767 -0.38599 -0.38234 -0.37120 -0.35711 Alpha occ. eigenvalues -- -0.34967 -0.34557 -0.34197 -0.33344 -0.32822 Alpha occ. eigenvalues -- -0.30685 -0.29963 -0.29621 -0.28343 -0.27771 Alpha occ. eigenvalues -- -0.27300 -0.25271 -0.19897 Alpha virt. eigenvalues -- -0.15627 -0.07263 -0.02537 -0.01466 0.00340 Alpha virt. eigenvalues -- 0.00737 0.01477 0.01659 0.03957 0.04023 Alpha virt. eigenvalues -- 0.06046 0.06751 0.08031 0.10277 0.10680 Alpha virt. eigenvalues -- 0.10887 0.11595 0.12738 0.14214 0.14425 Alpha virt. eigenvalues -- 0.14843 0.15355 0.15986 0.16967 0.17151 Alpha virt. eigenvalues -- 0.17838 0.17995 0.18033 0.18627 0.19450 Alpha virt. eigenvalues -- 0.20011 0.20702 0.20998 0.22174 0.22731 Alpha virt. eigenvalues -- 0.23618 0.24278 0.25389 0.26134 0.27459 Alpha virt. eigenvalues -- 0.27763 0.28840 0.29816 0.30400 0.31447 Alpha virt. eigenvalues -- 0.32378 0.33226 0.34355 0.34837 0.35374 Alpha virt. eigenvalues -- 0.36403 0.37296 0.39055 0.40490 0.40905 Alpha virt. eigenvalues -- 0.41760 0.44116 0.44808 0.45273 0.46863 Alpha virt. eigenvalues -- 0.47818 0.48675 0.49411 0.49788 0.50125 Alpha virt. eigenvalues -- 0.50539 0.51543 0.52309 0.53066 0.53340 Alpha virt. eigenvalues -- 0.53599 0.54261 0.54858 0.55172 0.55845 Alpha virt. eigenvalues -- 0.56186 0.56537 0.57181 0.57587 0.57700 Alpha virt. eigenvalues -- 0.58545 0.59409 0.59816 0.60117 0.60304 Alpha virt. eigenvalues -- 0.61277 0.61587 0.62512 0.62606 0.63081 Alpha virt. eigenvalues -- 0.64050 0.64432 0.65168 0.66308 0.66698 Alpha virt. eigenvalues -- 0.67122 0.67217 0.67383 0.67970 0.68895 Alpha virt. eigenvalues -- 0.70586 0.70807 0.71468 0.71815 0.72705 Alpha virt. eigenvalues -- 0.72948 0.73025 0.73839 0.74765 0.76040 Alpha virt. eigenvalues -- 0.76616 0.76935 0.77490 0.77739 0.78497 Alpha virt. eigenvalues -- 0.78951 0.79130 0.79846 0.80134 0.81121 Alpha virt. eigenvalues -- 0.81970 0.82654 0.82997 0.83713 0.84407 Alpha virt. eigenvalues -- 0.84766 0.85100 0.85649 0.86338 0.86867 Alpha virt. eigenvalues -- 0.87257 0.87864 0.88562 0.88679 0.88997 Alpha virt. eigenvalues -- 0.90054 0.90459 0.90628 0.91695 0.92759 Alpha virt. eigenvalues -- 0.93154 0.94001 0.94495 0.95350 0.96234 Alpha virt. eigenvalues -- 0.97734 0.98946 0.99113 1.00320 1.01390 Alpha virt. eigenvalues -- 1.01651 1.02950 1.04279 1.05050 1.06173 Alpha virt. eigenvalues -- 1.07585 1.10390 1.10763 1.11660 1.13154 Alpha virt. eigenvalues -- 1.13420 1.15528 1.16228 1.16967 1.17982 Alpha virt. eigenvalues -- 1.19401 1.21103 1.21828 1.22610 1.22913 Alpha virt. eigenvalues -- 1.23636 1.24508 1.24919 1.25406 1.27137 Alpha virt. eigenvalues -- 1.27866 1.29455 1.30017 1.30507 1.31304 Alpha virt. eigenvalues -- 1.32062 1.33599 1.34976 1.35729 1.36066 Alpha virt. eigenvalues -- 1.36128 1.36742 1.37097 1.37623 1.38412 Alpha virt. eigenvalues -- 1.38956 1.40408 1.41469 1.42566 1.43383 Alpha virt. eigenvalues -- 1.43788 1.44555 1.46172 1.47228 1.47544 Alpha virt. eigenvalues -- 1.47610 1.49086 1.49840 1.50303 1.51055 Alpha virt. eigenvalues -- 1.52077 1.53086 1.53357 1.54376 1.56485 Alpha virt. eigenvalues -- 1.57999 1.59360 1.61579 1.62459 1.63401 Alpha virt. eigenvalues -- 1.66726 1.67000 1.68602 1.70177 1.71689 Alpha virt. eigenvalues -- 1.72574 1.74403 1.75806 1.75955 1.76735 Alpha virt. eigenvalues -- 1.77167 1.78172 1.78933 1.79490 1.80535 Alpha virt. eigenvalues -- 1.82105 1.82342 1.83356 1.84160 1.84595 Alpha virt. eigenvalues -- 1.85465 1.87170 1.88081 1.88613 1.88659 Alpha virt. eigenvalues -- 1.89386 1.90690 1.91134 1.91785 1.91911 Alpha virt. eigenvalues -- 1.92599 1.92948 1.94609 1.95764 1.95886 Alpha virt. eigenvalues -- 1.95973 1.96477 1.97137 1.98416 1.99632 Alpha virt. eigenvalues -- 1.99812 2.00811 2.01667 2.02621 2.03155 Alpha virt. eigenvalues -- 2.04016 2.05117 2.05681 2.06095 2.06826 Alpha virt. eigenvalues -- 2.07884 2.08987 2.09999 2.10476 2.11129 Alpha virt. eigenvalues -- 2.12517 2.13761 2.15351 2.16528 2.16804 Alpha virt. eigenvalues -- 2.19126 2.19727 2.21183 2.22903 2.23955 Alpha virt. eigenvalues -- 2.24044 2.24680 2.25960 2.26909 2.27276 Alpha virt. eigenvalues -- 2.27665 2.29826 2.30220 2.30558 2.31455 Alpha virt. eigenvalues -- 2.32118 2.32187 2.34593 2.35713 2.36223 Alpha virt. eigenvalues -- 2.37492 2.38127 2.38656 2.39130 2.39557 Alpha virt. eigenvalues -- 2.41184 2.42450 2.43065 2.43786 2.44470 Alpha virt. eigenvalues -- 2.46391 2.46617 2.47745 2.48191 2.49157 Alpha virt. eigenvalues -- 2.49746 2.50954 2.51536 2.52562 2.52865 Alpha virt. eigenvalues -- 2.54407 2.54968 2.56451 2.57901 2.59038 Alpha virt. eigenvalues -- 2.59754 2.60313 2.61262 2.62704 2.62832 Alpha virt. eigenvalues -- 2.63473 2.63990 2.64240 2.65122 2.66002 Alpha virt. eigenvalues -- 2.66638 2.67375 2.69263 2.69830 2.70643 Alpha virt. eigenvalues -- 2.71472 2.73800 2.75843 2.76397 2.77838 Alpha virt. eigenvalues -- 2.79829 2.82081 2.82208 2.82607 2.82727 Alpha virt. eigenvalues -- 2.84044 2.87076 2.88587 2.89946 2.93130 Alpha virt. eigenvalues -- 2.94842 2.95469 2.96607 2.97909 3.03536 Alpha virt. eigenvalues -- 3.04343 3.05904 3.07292 3.09160 3.12011 Alpha virt. eigenvalues -- 3.14068 3.15642 3.17715 3.18107 3.20615 Alpha virt. eigenvalues -- 3.24261 3.25778 3.29612 3.32110 3.34808 Alpha virt. eigenvalues -- 3.37861 3.40144 3.40913 3.43243 3.43636 Alpha virt. eigenvalues -- 3.48542 3.50201 3.50570 3.56618 3.66346 Alpha virt. eigenvalues -- 3.81491 3.82052 3.92328 4.02529 4.04374 Alpha virt. eigenvalues -- 4.04666 4.09169 4.10316 4.11286 4.12767 Alpha virt. eigenvalues -- 4.14020 4.16107 4.17574 4.21177 4.23754 Alpha virt. eigenvalues -- 4.27439 4.32177 4.32765 4.38204 4.39820 Alpha virt. eigenvalues -- 4.40357 4.41346 4.45590 4.51227 4.60597 Alpha virt. eigenvalues -- 4.63568 4.69613 4.76849 4.88522 5.24657 Alpha virt. eigenvalues -- 5.55604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.285959 -0.000000 -0.000003 0.021548 0.000375 0.000000 2 F -0.000000 9.099897 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.137098 0.000012 0.000001 -0.000000 4 O 0.021548 0.000000 0.000012 8.210419 0.284571 -0.000054 5 H 0.000375 -0.000000 0.000001 0.284571 0.400077 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000054 0.000006 6.736252 7 N -0.000000 0.000000 0.000008 0.000150 0.000004 -0.064943 8 N -0.000023 -0.000000 -0.000629 -0.003221 -0.000189 -0.076065 9 N -0.077384 -0.000000 -0.000006 0.000246 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000026 0.000001 0.000003 0.451533 12 C 0.000003 -0.000000 -0.000017 0.003013 -0.000413 0.510908 13 C -0.000122 0.000000 -0.002298 -0.066976 0.008819 0.006044 14 C -0.002579 -0.000020 -0.001988 0.193553 -0.025553 -0.000094 15 C 0.000917 0.004399 -0.064389 -0.035754 -0.005408 -0.000233 16 C -0.000032 -0.041605 0.002095 -0.004959 0.004398 -0.000491 17 C -0.000011 0.277031 0.000095 0.000974 -0.000053 -0.000070 18 C 0.000001 -0.042967 0.001875 -0.000008 -0.000036 0.000000 19 C -0.000003 0.004122 -0.039019 -0.000086 0.000012 0.000004 20 C -0.000075 0.000066 0.247015 0.002668 0.000463 0.000032 21 C -0.077070 0.000000 -0.002712 -0.055748 -0.004284 -0.000002 22 C 0.271049 0.000000 0.000856 -0.008272 0.001653 0.000000 23 C 0.300523 0.000000 0.000000 0.000609 -0.000189 0.000000 24 C -0.069870 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002378 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000152 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000167 -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 -0.043089 33 H 0.000024 0.000000 0.000000 0.004972 -0.000201 -0.030874 34 H -0.000088 -0.000990 -0.000015 0.007411 0.001026 0.000053 35 H -0.000000 -0.000060 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004694 -0.000000 0.018220 0.002839 -0.000053 -0.000000 37 H -0.028758 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000018 -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 0.000107 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012228 0.003000 -0.000221 -0.000191 43 H 0.000882 -0.000000 0.000171 -0.001839 -0.000323 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000023 -0.077384 -0.000000 -0.000000 0.000003 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F 0.000008 -0.000629 -0.000006 0.000000 0.000026 -0.000017 4 O 0.000150 -0.003221 0.000246 0.000000 0.000001 0.003013 5 H 0.000004 -0.000189 0.000009 0.000000 0.000003 -0.000413 6 N -0.064943 -0.076065 -0.000000 0.000000 0.451533 0.510908 7 N 6.786167 0.273978 -0.000000 0.000000 0.469366 -0.103219 8 N 0.273978 6.756251 0.000000 0.000000 -0.111226 0.367005 9 N -0.000000 0.000000 6.929961 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.688520 0.000000 0.000000 11 C 0.469366 -0.111226 0.000000 0.000000 4.676624 -0.118862 12 C -0.103219 0.367005 0.000000 0.000000 -0.118862 4.685752 13 C -0.052017 0.247586 -0.000024 0.000000 0.009361 -0.043793 14 C -0.002862 -0.045340 0.002851 -0.000000 -0.000093 -0.000869 15 C 0.000097 -0.010683 -0.000085 -0.000000 0.000560 -0.000287 16 C -0.001210 0.004271 0.000000 0.000000 0.000530 0.003412 17 C 0.000183 -0.000212 -0.000000 0.000000 0.000403 0.000004 18 C -0.000166 0.000058 0.000000 0.000000 0.000002 0.000005 19 C 0.000122 -0.000299 -0.000001 0.000000 0.000003 -0.000035 20 C 0.004585 -0.002876 -0.000025 0.000000 0.000040 -0.000012 21 C -0.000146 0.005117 -0.048200 0.000000 -0.000010 0.000375 22 C -0.000001 -0.000024 0.384973 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.114244 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.459707 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064217 0.000014 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005364 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000035 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.096791 0.000000 0.000000 29 C -0.000000 0.000000 0.000687 0.000035 0.000000 -0.000000 30 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-0.012233 -0.000187 -0.000184 -0.012664 0.000000 25 C -0.006116 -0.037431 0.003012 0.003120 -0.039069 0.000000 26 C 0.002623 0.369303 -0.029901 0.000550 0.004778 0.000000 27 C 0.000102 -0.031855 0.377045 0.004322 0.000483 -0.000000 28 C 0.000001 0.003700 -0.038536 -0.039844 0.003705 0.000000 29 C 0.000002 0.000545 0.004263 0.378155 -0.033997 -0.000000 30 C -0.000216 0.004893 0.000588 -0.029494 0.375588 -0.000000 31 C 0.000000 -0.000228 -0.006222 -0.006417 -0.000194 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 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 0.000087 0.000800 37 H 0.485583 0.002640 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002640 0.578477 -0.004947 0.000016 -0.000141 0.000000 39 H -0.000002 -0.004947 0.549607 -0.000140 0.000015 0.000000 40 H 0.000000 0.000016 -0.000140 0.547419 -0.004614 0.000000 41 H -0.000010 -0.000141 0.000015 -0.004614 0.539905 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506802 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.018090 43 1 S 0.000882 2 F -0.000000 3 F 0.000171 4 O -0.001839 5 H -0.000323 6 N 0.000088 7 N 0.002802 8 N -0.036237 9 N -0.000019 10 N 0.000000 11 C -0.000247 12 C -0.000548 13 C 0.380698 14 C -0.040243 15 C 0.006394 16 C 0.000047 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C -0.000019 21 C -0.001625 22 C 0.000939 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001199 34 H -0.000008 35 H -0.000000 36 H 0.000049 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.018090 43 H 0.541634 Mulliken charges: 1 1 S 0.367230 2 F -0.299871 3 F -0.308616 4 O -0.559094 5 H 0.335510 6 N -0.488816 7 N -0.270798 8 N -0.299215 9 N -0.489788 10 N -0.482374 11 C 0.212901 12 C 0.295133 13 C -0.032983 14 C 0.148152 15 C -0.001423 16 C -0.195978 17 C 0.346274 18 C -0.188607 19 C -0.121130 20 C 0.313132 21 C -0.065414 22 C 0.048946 23 C -0.338538 24 C 0.280302 25 C 0.061863 26 C -0.126490 27 C -0.089435 28 C 0.057851 29 C -0.082590 30 C -0.111350 31 C 0.252650 32 H 0.137369 33 H 0.153997 34 H 0.128616 35 H 0.133835 36 H 0.189073 37 H 0.184885 38 H 0.122550 39 H 0.144826 40 H 0.146576 41 H 0.149387 42 H 0.177157 43 H 0.164294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367230 2 F -0.299871 3 F -0.308616 4 O -0.223585 6 N -0.488816 7 N -0.270798 8 N -0.299215 9 N -0.489788 10 N -0.482374 11 C 0.350270 12 C 0.449130 13 C 0.308468 14 C 0.148152 15 C -0.001423 16 C -0.067362 17 C 0.346274 18 C -0.054772 19 C -0.121130 20 C 0.313132 21 C 0.123660 22 C 0.048946 23 C -0.153653 24 C 0.280302 25 C 0.061863 26 C -0.003940 27 C 0.055390 28 C 0.057851 29 C 0.063986 30 C 0.038037 31 C 0.252650 Electronic spatial extent (au): = 101748.0345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1853 Y= -6.7721 Z= 3.6129 Tot= 7.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.3883 YY= -274.1155 ZZ= -203.3166 XY= -7.3069 XZ= 30.6599 YZ= -40.5864 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8851 YY= -54.8420 ZZ= 15.9569 XY= -7.3069 XZ= 30.6599 YZ= -40.5864 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1130.9319 YYY= -5127.7332 ZZZ= -5189.3796 XYY= -499.7593 XXY= -1381.3240 XXZ= -1165.3756 XZZ= -12.8320 YZZ= -2318.5484 YYZ= -1954.6223 XYZ= 162.5473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7464.5925 YYYY= -74839.8661 ZZZZ= -107433.9472 XXXY= -8279.3619 XXXZ= -5433.6921 YYYX= -9826.5308 YYYZ= -36364.9213 ZZZX= -1594.9965 ZZZY= -50209.9733 XXYY= -12222.2916 XXZZ= -12573.8987 YYZZ= -34726.9611 XXYZ= -9068.0271 YYXZ= -1047.9381 ZZXY= -362.7396 N-N= 2.823679262141D+03 E-N=-9.756226420826D+03 KE= 1.743637647435D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\01-Jun-2023\0\\# PW6B95D3/6-31g(d,p) nosymm opt=vtight fre q int=ultrafine scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,2. 2295391008,5.3284950568,7.7638332436\F,-0.1978298464,7.3552190164,1.46 69068694\F,3.0599455439,10.1040326041,4.8352412579\O,2.7969089548,5.89 30552218,5.092816061\H,1.8490646468,5.7170824907,5.0639116729\N,4.8166 746932,6.2516445385,1.4826305712\N,4.7902708339,8.2471377558,2.5418682 85\N,4.7130404498,7.2328090492,3.4315003024\N,1.9256966805,7.700852257 6,8.772244537\N,-0.1702895668,9.2029166289,15.9047190953\C,4.854870793 7,7.6057197928,1.3937444043\C,4.7165508378,6.0552524708,2.7793182364\C ,4.4806737525,7.5021333508,4.8242841589\C,2.9961561739,7.285831509,5.1 861055266\C,2.0891174998,8.0572554405,4.1717848871\C,1.295019356,7.348 5202599,3.2711542783\C,0.5621617611,8.0477972398,2.3290924226\C,0.5335 488793,9.4428335604,2.3110335977\C,1.3617857353,10.1058745514,3.179707 103\C,2.1465554734,9.4427839718,4.0699541499\C,2.6451953151,7.81011290 09,6.5117812399\C,2.2610406445,7.0937775265,7.6312867813\C,1.761916667 7,5.4890211147,9.3818258714\C,1.6540000463,6.8262384137,9.7525291284\C ,1.2653356096,7.3148802208,11.0814995183\C,1.0733501774,6.4424852716,1 2.1556839736\C,0.7038789151,6.9240341507,13.3972524218\C,0.5215134204, 8.2971242865,13.5824879952\C,0.714250708,9.1781121444,12.5147563163\C, 1.0833532435,8.6866763002,11.2771928648\C,0.1397106182,8.7980520613,14 .8642889878\H,4.9386090712,8.1327723438,0.4583038841\H,4.6464144389,5. 1103821323,3.2894897172\H,1.2870340865,6.2700687514,3.2351204604\H,-0. 1826284137,9.9431964386,1.6687541771\H,2.6645696227,8.883027901,6.6377 700074\H,1.5785509335,4.6169836475,9.9865284935\H,1.2184459239,5.37868 28256,12.0318310857\H,0.5576766921,6.2465185685,14.2256278411\H,0.5729 099077,10.2388349547,12.6622829172\H,1.2351200069,9.3569449762,10.4442 772455\H,4.7669687001,8.5305762304,5.0106303617\H,5.0783229111,6.83025 40718,5.4379490497\\Version=ES64L-G16RevA.03\HF=-1756.7891468\RMSD=1.2 86e-09\RMSF=4.748e-07\Dipole=0.0729019,-2.6643591,1.4214049\Quadrupole =28.9101554,-40.7737181,11.8635627,-5.4325214,22.7948754,-30.1749656\P G=C01 [X(C21H13F2N5O1S1)]\\@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 21 hours 39 minutes 28.2 seconds. Elapsed time: 0 days 5 hours 25 minutes 18.1 seconds. File lengths (MBytes): RWF= 268 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 1 21:41:34 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPW6B95D3/6-31G(d,p) F req ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-76,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-77112.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2295391008,5.3284950568,7.7638332436 F,0,-0.1978298464,7.3552190164,1.4669068694 F,0,3.0599455439,10.1040326041,4.8352412579 O,0,2.7969089548,5.8930552218,5.092816061 H,0,1.8490646468,5.7170824907,5.0639116729 N,0,4.8166746932,6.2516445385,1.4826305712 N,0,4.7902708339,8.2471377558,2.541868285 N,0,4.7130404498,7.2328090492,3.4315003024 N,0,1.9256966805,7.7008522576,8.772244537 N,0,-0.1702895668,9.2029166289,15.9047190953 C,0,4.8548707937,7.6057197928,1.3937444043 C,0,4.7165508378,6.0552524708,2.7793182364 C,0,4.4806737525,7.5021333508,4.8242841589 C,0,2.9961561739,7.285831509,5.1861055266 C,0,2.0891174998,8.0572554405,4.1717848871 C,0,1.295019356,7.3485202599,3.2711542783 C,0,0.5621617611,8.0477972398,2.3290924226 C,0,0.5335488793,9.4428335604,2.3110335977 C,0,1.3617857353,10.1058745514,3.179707103 C,0,2.1465554734,9.4427839718,4.0699541499 C,0,2.6451953151,7.8101129009,6.5117812399 C,0,2.2610406445,7.0937775265,7.6312867813 C,0,1.7619166677,5.4890211147,9.3818258714 C,0,1.6540000463,6.8262384137,9.7525291284 C,0,1.2653356096,7.3148802208,11.0814995183 C,0,1.0733501774,6.4424852716,12.1556839736 C,0,0.7038789151,6.9240341507,13.3972524218 C,0,0.5215134204,8.2971242865,13.5824879952 C,0,0.714250708,9.1781121444,12.5147563163 C,0,1.0833532435,8.6866763002,11.2771928648 C,0,0.1397106182,8.7980520613,14.8642889878 H,0,4.9386090712,8.1327723438,0.4583038841 H,0,4.6464144389,5.1103821323,3.2894897172 H,0,1.2870340865,6.2700687514,3.2351204604 H,0,-0.1826284137,9.9431964386,1.6687541771 H,0,2.6645696227,8.883027901,6.6377700074 H,0,1.5785509335,4.6169836475,9.9865284935 H,0,1.2184459239,5.3786828256,12.0318310857 H,0,0.5576766921,6.2465185685,14.2256278411 H,0,0.5729099077,10.2388349547,12.6622829172 H,0,1.2351200069,9.3569449762,10.4442772455 H,0,4.7669687001,8.5305762304,5.0106303617 H,0,5.0783229111,6.8302540718,5.4379490497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7705 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6918 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3419 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3628 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9645 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.41 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3575 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3153 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3514 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3167 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3461 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4375 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3352 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3415 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1587 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.077 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0761 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5432 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0887 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5642 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4681 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3943 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3905 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3833 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0791 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3954 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3712 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0843 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3594 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3835 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0805 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.3918 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0769 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4683 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.3971 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.3976 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.382 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0808 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.3975 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0801 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.3976 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4282 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3818 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0802 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.9635 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 108.7278 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4523 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.1918 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7248 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.4273 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.3272 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2628 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.3038 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.1754 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5195 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3176 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.118 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5644 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.8797 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.5602 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.9857 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.2941 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.0249 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 110.1047 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.0028 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.2414 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.2526 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.6736 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 113.0549 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.712 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8973 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 120.9955 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.8642 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.9912 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.2627 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5909 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.4712 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.739 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.6707 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 117.5693 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.8499 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 123.4393 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 121.8495 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 118.0381 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 121.1968 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 120.6739 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.745 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.1044 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1371 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6362 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5747 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7218 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.5494 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.4798 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.9681 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.5849 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 119.8686 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.5429 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.633 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1992 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1678 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.658 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.5361 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.8044 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7578 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.44 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.802 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.0059 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.899 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.095 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.7939 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.7748 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4313 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6161 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 118.8787 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.5052 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.92 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9843 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.1653 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.8789 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) -0.1785 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.2784 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -164.3392 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.7765 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 72.4504 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.2398 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.8415 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.7701 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.3032 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.8374 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -173.3048 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3705 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2384 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 1.0662 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.0032 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 172.6636 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -7.4058 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 99.5761 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -21.0928 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -141.0089 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.2446 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 168.0866 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.1705 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.4764 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.6974 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.6285 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9727 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.3284 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.2856 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -167.9777 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.6364 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.7496 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -48.9426 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -51.2565 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -170.8705 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 71.4374 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -4.1651 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.4379 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 111.5519 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.7208 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -126.266 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 59.4612 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.1002 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.4892 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -113.4624 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 67.9482 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 126.5498 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -52.0396 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -176.1228 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.7179 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.7283 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 173.6766 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.9813 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 179.55 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -171.3495 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 5.2192 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9565 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -4.0227 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 4.3814 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.5978 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.8075 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 6.3653 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 6.2211 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -169.6061 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.6822 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 172.9375 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 173.4677 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.9916 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 5.3841 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -177.8234 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -176.003 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7896 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.498 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.7991 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -178.9083 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.3928 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -175.0517 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 4.9236 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 5.6812 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -174.3435 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8162 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.6363 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.2085 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.339 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8292 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.1108 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.195 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.8651 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0748 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9182 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.4804 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.363 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0748 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) -179.9995 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.7696 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1551 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0881 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9591 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9873 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0345 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.048 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.987 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9044 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) 0.0346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229539 5.328495 7.763833 2 9 0 -0.197830 7.355219 1.466907 3 9 0 3.059946 10.104033 4.835241 4 8 0 2.796909 5.893055 5.092816 5 1 0 1.849065 5.717082 5.063912 6 7 0 4.816675 6.251645 1.482631 7 7 0 4.790271 8.247138 2.541868 8 7 0 4.713040 7.232809 3.431500 9 7 0 1.925697 7.700852 8.772245 10 7 0 -0.170290 9.202917 15.904719 11 6 0 4.854871 7.605720 1.393744 12 6 0 4.716551 6.055252 2.779318 13 6 0 4.480674 7.502133 4.824284 14 6 0 2.996156 7.285832 5.186106 15 6 0 2.089117 8.057255 4.171785 16 6 0 1.295019 7.348520 3.271154 17 6 0 0.562162 8.047797 2.329092 18 6 0 0.533549 9.442834 2.311034 19 6 0 1.361786 10.105875 3.179707 20 6 0 2.146555 9.442784 4.069954 21 6 0 2.645195 7.810113 6.511781 22 6 0 2.261041 7.093778 7.631287 23 6 0 1.761917 5.489021 9.381826 24 6 0 1.654000 6.826238 9.752529 25 6 0 1.265336 7.314880 11.081500 26 6 0 1.073350 6.442485 12.155684 27 6 0 0.703879 6.924034 13.397252 28 6 0 0.521513 8.297124 13.582488 29 6 0 0.714251 9.178112 12.514756 30 6 0 1.083353 8.686676 11.277193 31 6 0 0.139711 8.798052 14.864289 32 1 0 4.938609 8.132772 0.458304 33 1 0 4.646414 5.110382 3.289490 34 1 0 1.287034 6.270069 3.235120 35 1 0 -0.182628 9.943196 1.668754 36 1 0 2.664570 8.883028 6.637770 37 1 0 1.578551 4.616984 9.986528 38 1 0 1.218446 5.378683 12.031831 39 1 0 0.557677 6.246519 14.225628 40 1 0 0.572910 10.238835 12.662283 41 1 0 1.235120 9.356945 10.444277 42 1 0 4.766969 8.530576 5.010630 43 1 0 5.078323 6.830254 5.437949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.046347 0.000000 3 F 5.663213 5.432748 0.000000 4 O 2.788363 4.924795 4.227040 0.000000 5 H 2.754149 4.451035 4.556737 0.964474 0.000000 6 N 6.855580 5.134528 5.400647 4.152286 4.681671 7 N 6.507284 5.179982 3.420767 4.002815 4.627373 8 N 5.344464 5.290677 3.598213 2.868182 3.628299 9 N 2.595629 7.615562 4.749925 4.191102 4.206299 10 N 9.329756 14.555589 11.566320 11.690026 11.565117 11 C 7.256456 5.059435 4.615975 4.566351 5.106070 12 C 5.617721 5.250093 4.833610 3.010582 3.681875 13 C 4.293397 5.760379 2.964535 2.344420 3.188917 14 C 3.326191 4.902938 2.840675 1.410045 1.947235 15 C 4.513166 3.611004 2.360504 2.456223 2.515934 16 C 5.013780 2.341784 3.626869 2.773536 2.486470 17 C 6.301679 1.341870 4.092409 4.156342 3.816751 18 C 7.038266 2.367615 3.632009 5.045992 4.815614 19 C 6.677617 3.596136 2.371612 4.844317 4.800954 20 C 5.529828 4.077981 1.362790 3.750971 3.867467 21 C 2.810486 5.808655 2.871388 2.389893 2.666632 22 C 1.770532 6.641835 4.185422 2.858797 2.942181 23 C 1.691845 8.364762 6.607166 4.430582 4.324811 24 C 2.555267 8.506505 6.074565 4.887740 4.821972 25 C 3.985263 9.725373 7.072181 6.342841 6.253404 26 C 4.676120 10.802728 8.422729 7.290859 7.170856 27 C 6.050520 11.972140 9.432469 8.625970 8.497809 28 C 6.751804 12.173411 9.285628 9.112162 8.999175 29 C 6.299756 11.234314 8.082980 8.379395 8.293468 30 C 4.993478 9.982781 6.885823 6.999079 6.928901 31 C 8.174453 13.479078 10.526878 10.534771 10.414493 32 H 8.280929 5.291963 5.154884 5.575116 6.049171 33 H 5.090050 5.641614 5.462854 2.699117 3.367763 34 H 4.720605 2.551265 4.516955 2.423406 1.991519 35 H 8.016484 2.595881 4.535063 6.083214 5.789206 36 H 3.753928 6.104536 2.212755 3.368135 3.628400 37 H 2.422893 9.123454 7.670593 5.202036 5.051292 38 H 4.386415 10.841133 8.804031 7.134848 7.004577 39 H 6.737409 12.829067 10.455674 9.409960 9.267418 40 H 7.130965 11.586446 8.213775 9.007153 8.933648 41 H 4.939844 9.308782 5.945537 6.563220 6.524865 42 H 4.926662 6.211978 2.328187 3.293085 4.053733 43 H 3.972479 6.624391 3.892908 2.490443 3.436155 6 7 8 9 10 6 N 0.000000 7 N 2.259353 0.000000 8 N 2.184380 1.351396 0.000000 9 N 7.974737 6.879084 6.042508 0.000000 10 N 15.542730 14.285883 13.539181 7.584296 0.000000 11 C 1.357527 1.316730 2.076446 7.939230 15.439290 12 C 1.315292 2.205942 1.346103 6.812638 14.354969 13 C 3.583750 2.420807 1.437490 4.706781 12.136728 14 C 4.254357 3.336907 2.455431 3.765437 11.339765 15 C 4.234542 3.160524 2.848281 4.617137 12.003300 16 C 4.099269 3.681868 3.423736 5.548323 12.852738 17 C 4.695055 4.238150 4.371419 6.594984 13.644355 18 C 5.405100 4.427489 4.858786 6.835190 13.614009 19 C 5.447147 3.951740 4.421404 6.113804 12.848678 20 C 4.899709 3.279306 3.446514 5.019426 12.061798 21 C 5.695305 4.533492 3.754650 2.374723 9.904249 22 C 6.711663 5.799088 4.865166 1.335208 8.877472 23 C 8.503554 7.972651 6.867045 2.300133 7.750779 24 C 8.872648 7.990543 7.034091 1.341539 6.842958 25 C 10.289838 9.285450 8.391418 2.432634 5.374863 26 C 11.312072 10.464116 9.485955 3.709130 4.818909 27 C 12.622417 11.674269 10.746392 4.846337 3.499266 28 C 13.001498 11.837232 11.033776 5.046356 2.586853 29 C 12.128557 10.813841 10.113361 4.201939 3.503552 30 C 10.761065 9.499491 8.766028 2.820666 4.822046 31 C 14.402325 13.182309 12.412654 6.442562 1.158667 32 H 2.145403 2.091967 3.114597 8.853576 16.304533 33 H 2.143877 3.227827 2.128216 6.646310 14.110049 34 H 3.940802 4.081920 3.564120 5.754544 13.086028 35 H 6.217333 5.326225 5.866945 7.741622 14.255205 36 H 6.175046 4.658259 4.147243 2.549403 9.696138 37 H 9.245206 8.883475 7.722432 3.332453 7.688576 38 H 11.180114 10.537806 9.466555 4.064182 5.617171 39 H 13.435887 12.586801 11.608316 5.807405 3.477006 40 H 12.605231 11.143419 10.553872 4.837746 3.484087 41 H 10.138123 8.736065 8.110914 2.452597 5.640508 42 H 4.200331 2.485089 2.044691 4.786545 11.979555 43 H 4.005970 3.236946 2.078778 4.670602 11.946997 11 12 13 14 15 11 C 0.000000 12 C 2.083962 0.000000 13 C 3.452442 2.516145 0.000000 14 C 4.235464 3.204170 1.543209 0.000000 15 C 3.945983 3.584743 2.540366 1.564180 0.000000 16 C 4.032786 3.690708 3.547422 2.562193 1.394286 17 C 4.415615 4.629459 4.677442 3.829810 2.393157 18 C 4.784373 5.403009 5.065821 4.356964 2.793209 19 C 4.652105 5.274685 4.383100 3.827459 2.389575 20 C 4.227514 4.443646 3.127818 2.572948 1.390452 21 C 5.578418 4.615336 2.512266 1.468149 2.417826 22 C 6.774731 5.536214 3.601776 2.560506 3.595275 23 C 8.823617 7.255590 5.675865 4.728207 5.817853 24 C 8.984567 7.655018 5.721409 4.781719 5.731443 25 C 10.335470 9.078753 7.037486 6.144286 6.998135 26 C 11.466140 10.066732 8.153658 7.278972 8.208649 27 C 12.719262 11.384061 9.385849 8.532782 9.397464 28 C 12.954594 11.803932 9.644330 8.811686 9.543388 29 C 11.970550 10.979500 8.725721 7.905501 8.529464 30 C 10.633690 9.609287 7.388163 6.536247 7.203788 31 C 14.321661 13.210486 11.014766 10.203594 10.893971 32 H 1.076961 3.122900 4.434997 5.180979 4.681372 33 H 3.140703 1.076092 2.846671 3.324618 4.000284 34 H 4.231322 3.466336 3.773958 2.785537 2.171339 35 H 5.560200 6.352277 6.136982 5.434889 3.870758 36 H 5.824838 5.205246 2.914418 2.183647 2.663480 37 H 9.669682 7.991216 6.587501 5.672426 6.775499 38 H 11.460897 9.914811 8.191453 7.325396 8.349440 39 H 13.600387 12.179935 10.264099 9.420155 10.329755 40 H 12.338900 11.504135 9.175749 8.395569 8.896445 41 H 9.903612 9.042850 6.749686 5.919386 6.462404 42 H 3.734294 3.332945 1.083690 2.171626 2.845801 43 H 4.123939 2.792817 1.088665 2.146251 3.470454 16 17 18 19 20 16 C 0.000000 17 C 1.383311 0.000000 18 C 2.426482 1.395447 0.000000 19 C 2.759678 2.366142 1.371201 0.000000 20 C 2.397735 2.736218 2.386544 1.359446 0.000000 21 C 3.540862 4.678719 4.977058 4.245042 2.979392 22 C 4.473125 5.648859 6.066909 5.449583 4.267790 23 C 6.404376 7.597881 8.193755 7.742204 6.632961 24 C 6.512286 7.602087 7.967298 7.351421 6.275395 25 C 7.810474 8.811144 9.054544 8.380768 7.380128 26 C 8.933359 9.969967 10.305853 9.699061 8.690949 27 C 10.152216 11.125965 11.370031 10.721715 9.768516 28 C 10.383726 11.256231 11.329540 10.592237 9.718107 29 C 9.440809 10.249317 10.208755 9.403360 8.569494 30 C 8.119859 8.986006 9.014770 8.225626 7.324369 31 C 11.740386 12.564732 12.575972 11.820885 10.998217 32 H 4.669360 4.760290 4.955141 4.908445 4.749285 33 H 4.030068 5.121708 6.053361 5.979614 5.062423 34 H 1.079083 2.122886 3.389412 3.836934 3.391437 35 H 3.388727 2.140864 1.084341 2.166716 3.382495 36 H 3.945185 4.866460 4.855438 3.892403 2.678683 37 H 7.255200 8.452210 9.126559 8.746870 7.656163 38 H 8.979732 10.084544 10.558424 10.036284 8.987201 39 H 11.034427 12.032131 12.335906 11.728324 10.764681 40 H 9.852343 10.562935 10.381885 9.516262 8.771441 41 H 7.449232 8.247604 8.163898 7.304171 6.439727 42 H 4.059244 5.010401 5.103124 4.174819 2.929771 43 H 4.390556 5.616326 6.103945 5.444446 4.158363 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 3.795366 2.426676 0.000000 24 C 3.528870 2.222554 1.391839 0.000000 25 C 4.799124 3.597816 2.543471 1.468330 0.000000 26 C 6.016206 4.722813 3.012890 2.501914 1.397070 27 C 7.208575 5.974941 4.393445 3.767798 2.414685 28 C 7.398790 6.315916 5.202846 4.256127 2.788013 29 C 6.452571 5.530396 4.951995 3.747578 2.414447 30 C 5.090861 4.149326 3.778606 2.472138 1.397583 31 C 8.775982 7.727931 6.605955 5.684295 4.216198 32 H 6.481392 7.726614 9.834126 9.943757 11.270056 33 H 4.655812 5.336203 6.751315 7.325953 8.775359 34 H 3.866891 4.577495 6.214301 6.551382 7.915666 35 H 6.000129 7.045744 9.116601 8.856413 9.879495 36 H 1.080461 2.085984 4.456894 3.866957 4.915656 37 H 4.838148 3.485321 1.076911 2.222893 2.928432 38 H 6.198259 4.836667 2.707409 2.735021 2.157357 39 H 8.142849 6.863281 5.048407 4.641833 3.395250 40 H 6.929771 6.168638 5.893714 4.613159 3.395267 41 H 4.454832 3.753313 4.045634 2.656775 2.139391 42 H 2.697118 3.900244 6.114634 5.922917 7.113002 43 H 2.834316 3.580119 5.324624 5.508321 6.828133 26 27 28 29 30 26 C 0.000000 27 C 1.381988 0.000000 28 C 2.404159 1.397478 0.000000 29 C 2.782362 2.420697 1.397619 0.000000 30 C 2.410029 2.783085 2.404537 1.381778 0.000000 31 C 3.709032 2.445900 1.428186 2.448437 3.710812 32 H 12.434870 13.667859 13.848536 12.817800 11.498616 33 H 9.651460 10.999990 11.537588 10.821917 9.449269 34 H 8.924788 10.199837 10.571802 9.741480 8.399786 35 H 11.126911 12.143266 12.047507 10.909881 9.772597 36 H 6.239840 7.305653 7.291439 6.199176 4.905410 37 H 2.879743 4.209581 5.252779 5.286099 4.298073 38 H 1.080772 2.125386 3.377507 3.863042 3.395666 39 H 2.142193 1.080096 2.149400 3.397917 3.863156 40 H 3.862558 3.397828 2.149339 1.080220 2.142014 41 H 3.383660 3.862814 3.388336 2.142468 1.079834 42 H 8.309918 9.456485 9.568445 8.553112 7.270708 43 H 7.830590 9.082679 9.447208 8.639373 7.314565 31 32 33 34 35 31 C 0.000000 32 H 15.198830 0.000000 33 H 12.957055 4.151606 0.000000 34 H 11.955945 4.951199 3.554331 0.000000 35 H 13.249053 5.565061 7.021576 4.255030 0.000000 36 H 8.605681 6.627212 5.419552 4.505905 5.824226 37 H 6.583627 10.697562 7.382788 6.956952 10.032730 38 H 4.569308 12.464797 9.394226 8.842024 11.410134 39 H 2.663251 14.570166 11.730631 11.014707 13.110628 40 H 2.666899 13.131334 11.434322 10.253413 11.023426 41 H 4.587896 10.720732 8.992286 7.842413 8.908620 42 H 10.889336 4.572897 3.830742 4.513566 6.136949 43 H 10.822107 5.149072 2.785746 4.420422 7.181563 36 37 38 39 40 36 H 0.000000 37 H 5.531072 0.000000 38 H 6.592997 2.212041 0.000000 39 H 8.304563 4.654840 2.450000 0.000000 40 H 6.519817 6.306837 4.943204 4.287525 0.000000 41 H 4.093583 4.774381 4.283360 4.942903 2.477055 42 H 2.681769 7.088143 8.474887 10.385145 8.891348 43 H 3.388164 6.151142 7.777210 9.899509 9.171051 41 42 43 41 H 0.000000 42 H 6.533097 0.000000 43 H 6.798360 1.780629 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3371195 0.0584496 0.0557220 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.7145209331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.6792621415 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.82D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-77112.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1691 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3097 2944. Error on total polarization charges = 0.00489 SCF Done: E(RPW6B95D3) = -1756.78914684 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0075 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.11168320D+02 **** Warning!!: The smallest alpha delta epsilon is 0.42695429D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8819, EpsInf= 1.8904) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.44D-14 1.00D-09 XBig12= 1.59D+03 1.97D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.44D-14 1.00D-09 XBig12= 3.31D+02 3.79D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 4.30D+00 3.16D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.86D-02 1.48D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 1.06D-04 8.42D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 2.16D-07 3.66D-05. 78 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 3.40D-10 1.27D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 5.07D-13 4.19D-08. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 8.82D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 858 with 132 vectors. Isotropic polarizability for W= 0.000000 471.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33543 -24.89990 -24.89894 -19.36778 -14.57241 Alpha occ. eigenvalues -- -14.51731 -14.50402 -14.49029 -14.47071 -10.42569 Alpha occ. eigenvalues -- -10.41341 -10.40132 -10.39507 -10.39108 -10.38633 Alpha occ. eigenvalues -- -10.37507 -10.37441 -10.37310 -10.37085 -10.35855 Alpha occ. eigenvalues -- -10.35845 -10.35338 -10.35174 -10.34915 -10.34728 Alpha occ. eigenvalues -- -10.34606 -10.33944 -10.32937 -10.32244 -10.30683 Alpha occ. eigenvalues -- -8.12199 -6.05858 -6.05510 -6.05289 -1.26124 Alpha occ. eigenvalues -- -1.25440 -1.12004 -1.10929 -1.03375 -0.94638 Alpha occ. eigenvalues -- -0.93968 -0.92015 -0.90413 -0.87839 -0.86644 Alpha occ. eigenvalues -- -0.86498 -0.83723 -0.80619 -0.80312 -0.77863 Alpha occ. eigenvalues -- -0.77060 -0.74749 -0.69834 -0.68864 -0.66238 Alpha occ. eigenvalues -- -0.65761 -0.64272 -0.63712 -0.62831 -0.61715 Alpha occ. eigenvalues -- -0.60436 -0.59540 -0.57773 -0.56942 -0.55873 Alpha occ. eigenvalues -- -0.54974 -0.54260 -0.52974 -0.52268 -0.51743 Alpha occ. eigenvalues -- -0.50299 -0.49282 -0.48921 -0.48462 -0.48158 Alpha occ. eigenvalues -- -0.47702 -0.46898 -0.46487 -0.45840 -0.45679 Alpha occ. eigenvalues -- -0.44756 -0.44660 -0.44100 -0.43621 -0.43353 Alpha occ. eigenvalues -- -0.42765 -0.41111 -0.40766 -0.39782 -0.39435 Alpha occ. eigenvalues -- -0.38767 -0.38599 -0.38234 -0.37120 -0.35711 Alpha occ. eigenvalues -- -0.34967 -0.34557 -0.34197 -0.33344 -0.32822 Alpha occ. eigenvalues -- -0.30685 -0.29963 -0.29621 -0.28343 -0.27771 Alpha occ. eigenvalues -- -0.27300 -0.25271 -0.19897 Alpha virt. eigenvalues -- -0.15627 -0.07263 -0.02537 -0.01466 0.00340 Alpha virt. eigenvalues -- 0.00737 0.01477 0.01659 0.03957 0.04023 Alpha virt. eigenvalues -- 0.06046 0.06751 0.08031 0.10277 0.10680 Alpha virt. eigenvalues -- 0.10887 0.11595 0.12738 0.14214 0.14425 Alpha virt. eigenvalues -- 0.14843 0.15355 0.15986 0.16967 0.17151 Alpha virt. eigenvalues -- 0.17838 0.17995 0.18033 0.18627 0.19450 Alpha virt. eigenvalues -- 0.20011 0.20702 0.20998 0.22174 0.22731 Alpha virt. eigenvalues -- 0.23618 0.24278 0.25389 0.26134 0.27459 Alpha virt. eigenvalues -- 0.27763 0.28840 0.29816 0.30400 0.31447 Alpha virt. eigenvalues -- 0.32378 0.33226 0.34355 0.34837 0.35374 Alpha virt. eigenvalues -- 0.36403 0.37296 0.39055 0.40490 0.40905 Alpha virt. eigenvalues -- 0.41760 0.44116 0.44808 0.45273 0.46863 Alpha virt. eigenvalues -- 0.47818 0.48675 0.49411 0.49788 0.50125 Alpha virt. eigenvalues -- 0.50539 0.51543 0.52309 0.53066 0.53340 Alpha virt. eigenvalues -- 0.53599 0.54261 0.54858 0.55172 0.55845 Alpha virt. eigenvalues -- 0.56186 0.56537 0.57181 0.57587 0.57700 Alpha virt. eigenvalues -- 0.58545 0.59409 0.59816 0.60117 0.60304 Alpha virt. eigenvalues -- 0.61277 0.61587 0.62512 0.62606 0.63081 Alpha virt. eigenvalues -- 0.64050 0.64432 0.65168 0.66308 0.66698 Alpha virt. eigenvalues -- 0.67122 0.67217 0.67383 0.67970 0.68895 Alpha virt. eigenvalues -- 0.70586 0.70807 0.71468 0.71815 0.72705 Alpha virt. eigenvalues -- 0.72948 0.73025 0.73839 0.74765 0.76040 Alpha virt. eigenvalues -- 0.76616 0.76935 0.77490 0.77739 0.78497 Alpha virt. eigenvalues -- 0.78951 0.79130 0.79846 0.80134 0.81121 Alpha virt. eigenvalues -- 0.81970 0.82654 0.82997 0.83713 0.84407 Alpha virt. eigenvalues -- 0.84766 0.85100 0.85649 0.86338 0.86867 Alpha virt. eigenvalues -- 0.87257 0.87864 0.88562 0.88679 0.88997 Alpha virt. eigenvalues -- 0.90054 0.90459 0.90628 0.91695 0.92759 Alpha virt. eigenvalues -- 0.93154 0.94001 0.94495 0.95350 0.96234 Alpha virt. eigenvalues -- 0.97734 0.98946 0.99113 1.00320 1.01390 Alpha virt. eigenvalues -- 1.01651 1.02950 1.04279 1.05050 1.06173 Alpha virt. eigenvalues -- 1.07585 1.10390 1.10763 1.11660 1.13154 Alpha virt. eigenvalues -- 1.13420 1.15528 1.16228 1.16967 1.17982 Alpha virt. eigenvalues -- 1.19401 1.21103 1.21828 1.22610 1.22913 Alpha virt. eigenvalues -- 1.23636 1.24508 1.24919 1.25406 1.27137 Alpha virt. eigenvalues -- 1.27866 1.29455 1.30017 1.30507 1.31304 Alpha virt. eigenvalues -- 1.32062 1.33599 1.34976 1.35729 1.36066 Alpha virt. eigenvalues -- 1.36128 1.36742 1.37097 1.37623 1.38412 Alpha virt. eigenvalues -- 1.38956 1.40408 1.41469 1.42566 1.43383 Alpha virt. eigenvalues -- 1.43788 1.44555 1.46172 1.47228 1.47544 Alpha virt. eigenvalues -- 1.47610 1.49086 1.49840 1.50303 1.51055 Alpha virt. eigenvalues -- 1.52077 1.53086 1.53357 1.54376 1.56485 Alpha virt. eigenvalues -- 1.57999 1.59360 1.61579 1.62459 1.63401 Alpha virt. eigenvalues -- 1.66726 1.67000 1.68602 1.70177 1.71689 Alpha virt. eigenvalues -- 1.72574 1.74403 1.75806 1.75955 1.76735 Alpha virt. eigenvalues -- 1.77167 1.78172 1.78933 1.79490 1.80535 Alpha virt. eigenvalues -- 1.82105 1.82342 1.83356 1.84160 1.84595 Alpha virt. eigenvalues -- 1.85465 1.87170 1.88081 1.88613 1.88659 Alpha virt. eigenvalues -- 1.89386 1.90690 1.91134 1.91785 1.91911 Alpha virt. eigenvalues -- 1.92599 1.92948 1.94609 1.95764 1.95886 Alpha virt. eigenvalues -- 1.95973 1.96477 1.97137 1.98416 1.99632 Alpha virt. eigenvalues -- 1.99812 2.00811 2.01667 2.02621 2.03155 Alpha virt. eigenvalues -- 2.04016 2.05117 2.05681 2.06095 2.06826 Alpha virt. eigenvalues -- 2.07884 2.08987 2.09999 2.10476 2.11129 Alpha virt. eigenvalues -- 2.12517 2.13761 2.15351 2.16528 2.16804 Alpha virt. eigenvalues -- 2.19126 2.19727 2.21183 2.22903 2.23955 Alpha virt. eigenvalues -- 2.24044 2.24680 2.25960 2.26909 2.27276 Alpha virt. eigenvalues -- 2.27665 2.29826 2.30220 2.30558 2.31455 Alpha virt. eigenvalues -- 2.32118 2.32187 2.34593 2.35713 2.36223 Alpha virt. eigenvalues -- 2.37492 2.38127 2.38656 2.39130 2.39557 Alpha virt. eigenvalues -- 2.41184 2.42450 2.43065 2.43786 2.44470 Alpha virt. eigenvalues -- 2.46391 2.46617 2.47745 2.48191 2.49157 Alpha virt. eigenvalues -- 2.49746 2.50954 2.51536 2.52562 2.52865 Alpha virt. eigenvalues -- 2.54407 2.54968 2.56451 2.57901 2.59038 Alpha virt. eigenvalues -- 2.59754 2.60313 2.61262 2.62704 2.62832 Alpha virt. eigenvalues -- 2.63473 2.63990 2.64240 2.65122 2.66002 Alpha virt. eigenvalues -- 2.66638 2.67375 2.69263 2.69830 2.70643 Alpha virt. eigenvalues -- 2.71472 2.73800 2.75843 2.76397 2.77838 Alpha virt. eigenvalues -- 2.79829 2.82081 2.82208 2.82607 2.82727 Alpha virt. eigenvalues -- 2.84044 2.87076 2.88587 2.89946 2.93130 Alpha virt. eigenvalues -- 2.94842 2.95469 2.96607 2.97909 3.03536 Alpha virt. eigenvalues -- 3.04343 3.05904 3.07292 3.09160 3.12011 Alpha virt. eigenvalues -- 3.14068 3.15642 3.17715 3.18107 3.20615 Alpha virt. eigenvalues -- 3.24261 3.25778 3.29612 3.32110 3.34808 Alpha virt. eigenvalues -- 3.37861 3.40144 3.40913 3.43243 3.43636 Alpha virt. eigenvalues -- 3.48542 3.50201 3.50570 3.56618 3.66346 Alpha virt. eigenvalues -- 3.81491 3.82052 3.92328 4.02529 4.04374 Alpha virt. eigenvalues -- 4.04666 4.09169 4.10316 4.11286 4.12767 Alpha virt. eigenvalues -- 4.14020 4.16107 4.17574 4.21177 4.23754 Alpha virt. eigenvalues -- 4.27439 4.32177 4.32765 4.38204 4.39820 Alpha virt. eigenvalues -- 4.40357 4.41346 4.45590 4.51227 4.60597 Alpha virt. eigenvalues -- 4.63568 4.69613 4.76849 4.88522 5.24657 Alpha virt. eigenvalues -- 5.55604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.285959 -0.000000 -0.000003 0.021548 0.000375 0.000000 2 F -0.000000 9.099897 0.000000 0.000000 -0.000000 0.000000 3 F -0.000003 0.000000 9.137098 0.000012 0.000001 -0.000000 4 O 0.021548 0.000000 0.000012 8.210418 0.284571 -0.000054 5 H 0.000375 -0.000000 0.000001 0.284571 0.400077 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000054 0.000006 6.736252 7 N -0.000000 0.000000 0.000008 0.000150 0.000004 -0.064943 8 N -0.000023 -0.000000 -0.000629 -0.003221 -0.000189 -0.076065 9 N -0.077384 -0.000000 -0.000006 0.000246 0.000009 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000026 0.000001 0.000003 0.451533 12 C 0.000003 -0.000000 -0.000017 0.003013 -0.000413 0.510908 13 C -0.000122 0.000000 -0.002298 -0.066976 0.008819 0.006044 14 C -0.002579 -0.000020 -0.001988 0.193553 -0.025553 -0.000094 15 C 0.000917 0.004399 -0.064389 -0.035754 -0.005408 -0.000233 16 C -0.000032 -0.041605 0.002095 -0.004959 0.004398 -0.000491 17 C -0.000011 0.277031 0.000095 0.000974 -0.000053 -0.000070 18 C 0.000001 -0.042967 0.001875 -0.000008 -0.000036 0.000000 19 C -0.000003 0.004122 -0.039019 -0.000086 0.000012 0.000004 20 C -0.000075 0.000066 0.247015 0.002668 0.000463 0.000032 21 C -0.077070 0.000000 -0.002712 -0.055748 -0.004284 -0.000002 22 C 0.271049 0.000000 0.000856 -0.008272 0.001653 0.000000 23 C 0.300523 0.000000 0.000000 0.000609 -0.000189 0.000000 24 C -0.069870 0.000000 -0.000000 0.000027 -0.000003 -0.000000 25 C 0.002378 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000152 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000167 -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 -0.043089 33 H 0.000024 0.000000 0.000000 0.004972 -0.000201 -0.030874 34 H -0.000088 -0.000990 -0.000015 0.007411 0.001026 0.000053 35 H -0.000000 -0.000060 -0.000009 -0.000000 -0.000000 0.000000 36 H 0.004694 -0.000000 0.018220 0.002839 -0.000053 -0.000000 37 H -0.028758 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000018 -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 0.000107 -0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000021 -0.000000 0.012228 0.003000 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0.000560 -0.000287 16 C -0.001210 0.004271 0.000000 0.000000 0.000530 0.003412 17 C 0.000183 -0.000212 -0.000000 0.000000 0.000403 0.000004 18 C -0.000166 0.000058 0.000000 0.000000 0.000002 0.000005 19 C 0.000122 -0.000299 -0.000001 0.000000 0.000003 -0.000035 20 C 0.004585 -0.002876 -0.000025 0.000000 0.000040 -0.000012 21 C -0.000146 0.005117 -0.048200 0.000000 -0.000010 0.000375 22 C -0.000001 -0.000024 0.384973 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.114244 -0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 0.459707 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.064217 0.000014 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005364 -0.000093 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000035 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000006 -0.096791 0.000000 0.000000 29 C -0.000000 0.000000 0.000687 0.000035 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010747 -0.000091 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.889707 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0.001330 0.005402 -0.039674 0.239521 -0.039932 0.004967 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000014 0.000000 -0.000000 0.000000 0.000000 -0.000007 37 H -0.006116 0.002623 0.000102 0.000001 0.000002 -0.000216 38 H -0.037431 0.369303 -0.031855 0.003700 0.000545 0.004893 39 H 0.003012 -0.029901 0.377045 -0.038536 0.004263 0.000588 40 H 0.003120 0.000550 0.004322 -0.039844 0.378155 -0.029494 41 H -0.039069 0.004778 0.000483 0.003705 -0.033997 0.375588 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000024 -0.000088 -0.000000 0.004694 2 F 0.000000 -0.000000 0.000000 -0.000990 -0.000060 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000009 0.018220 4 O 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-0.000010 0.003720 0.003037 0.000490 21 C 0.000000 -0.000000 0.000045 0.000626 0.000003 0.348175 22 C 0.000000 -0.000000 0.000000 -0.000019 -0.000000 -0.025154 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000450 25 C 0.001330 0.000000 -0.000000 -0.000000 0.000000 -0.000014 26 C 0.005402 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039674 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.239521 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039932 -0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.004967 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.699089 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.540595 -0.000127 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000127 0.514919 0.000133 0.000000 -0.000001 34 H -0.000000 0.000000 0.000133 0.569845 -0.000144 -0.000027 35 H 0.000000 0.000000 0.000000 -0.000144 0.569418 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000027 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0.016366 0.000001 10 N 0.000000 -0.000001 0.000573 0.000535 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000055 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.004175 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.371558 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028445 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006720 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000141 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001761 21 C -0.000092 0.000000 0.000000 -0.000000 -0.000046 -0.000463 22 C 0.002492 -0.000004 -0.000000 0.000000 -0.000309 0.000130 23 C 0.357939 0.004681 0.000006 0.000001 0.000622 0.000000 24 C -0.005442 -0.012233 -0.000187 -0.000184 -0.012664 0.000000 25 C -0.006116 -0.037431 0.003012 0.003120 -0.039069 0.000000 26 C 0.002623 0.369303 -0.029901 0.000550 0.004778 0.000000 27 C 0.000102 -0.031855 0.377045 0.004322 0.000483 -0.000000 28 C 0.000001 0.003700 -0.038536 -0.039844 0.003705 0.000000 29 C 0.000002 0.000545 0.004263 0.378155 -0.033997 -0.000000 30 C -0.000216 0.004893 0.000588 -0.029494 0.375588 -0.000000 31 C 0.000000 -0.000228 -0.006222 -0.006417 -0.000194 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000022 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000097 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 0.000087 0.000800 37 H 0.485583 0.002640 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002640 0.578477 -0.004947 0.000016 -0.000141 0.000000 39 H -0.000002 -0.004947 0.549607 -0.000140 0.000015 0.000000 40 H 0.000000 0.000016 -0.000140 0.547419 -0.004614 0.000000 41 H -0.000010 -0.000141 0.000015 -0.004614 0.539905 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506802 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.018090 43 1 S 0.000882 2 F -0.000000 3 F 0.000171 4 O -0.001839 5 H -0.000323 6 N 0.000088 7 N 0.002802 8 N -0.036237 9 N -0.000019 10 N 0.000000 11 C -0.000247 12 C -0.000548 13 C 0.380698 14 C -0.040243 15 C 0.006394 16 C 0.000047 17 C -0.000001 18 C -0.000000 19 C -0.000002 20 C -0.000019 21 C -0.001625 22 C 0.000939 23 C -0.000001 24 C -0.000001 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000006 33 H 0.001199 34 H -0.000008 35 H -0.000000 36 H 0.000049 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.018090 43 H 0.541634 Mulliken charges: 1 1 S 0.367230 2 F -0.299871 3 F -0.308616 4 O -0.559094 5 H 0.335510 6 N -0.488816 7 N -0.270798 8 N -0.299215 9 N -0.489788 10 N -0.482374 11 C 0.212901 12 C 0.295133 13 C -0.032983 14 C 0.148151 15 C -0.001423 16 C -0.195978 17 C 0.346274 18 C -0.188607 19 C -0.121130 20 C 0.313132 21 C -0.065414 22 C 0.048946 23 C -0.338538 24 C 0.280302 25 C 0.061863 26 C -0.126490 27 C -0.089435 28 C 0.057851 29 C -0.082590 30 C -0.111350 31 C 0.252650 32 H 0.137369 33 H 0.153997 34 H 0.128616 35 H 0.133835 36 H 0.189073 37 H 0.184885 38 H 0.122550 39 H 0.144826 40 H 0.146576 41 H 0.149387 42 H 0.177157 43 H 0.164294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.367230 2 F -0.299871 3 F -0.308616 4 O -0.223585 6 N -0.488816 7 N -0.270798 8 N -0.299215 9 N -0.489788 10 N -0.482374 11 C 0.350270 12 C 0.449130 13 C 0.308468 14 C 0.148151 15 C -0.001423 16 C -0.067362 17 C 0.346274 18 C -0.054772 19 C -0.121130 20 C 0.313132 21 C 0.123660 22 C 0.048946 23 C -0.153652 24 C 0.280302 25 C 0.061863 26 C -0.003940 27 C 0.055390 28 C 0.057851 29 C 0.063986 30 C 0.038037 31 C 0.252650 APT charges: 1 1 S 0.255627 2 F -0.707347 3 F -0.306818 4 O -0.443870 5 H 0.186490 6 N -0.523448 7 N -0.271077 8 N -0.374653 9 N -0.099468 10 N -0.485890 11 C 0.276379 12 C 0.367590 13 C 0.470483 14 C 0.130735 15 C 0.238370 16 C -0.232544 17 C 0.714085 18 C 0.431998 19 C -0.616195 20 C 0.144442 21 C 0.339452 22 C 0.045563 23 C -0.540630 24 C 0.024098 25 C 0.195211 26 C -0.158897 27 C 0.044950 28 C -0.048161 29 C 0.019361 30 C -0.184751 31 C 0.358351 32 H 0.067590 33 H 0.100426 34 H 0.096121 35 H -0.017541 36 H 0.059263 37 H 0.138114 38 H 0.070979 39 H 0.049641 40 H 0.052856 41 H 0.099285 42 H 0.049600 43 H -0.015770 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.255627 2 F -0.707347 3 F -0.306818 4 O -0.257381 6 N -0.523448 7 N -0.271077 8 N -0.374653 9 N -0.099468 10 N -0.485890 11 C 0.343968 12 C 0.468016 13 C 0.504313 14 C 0.130735 15 C 0.238370 16 C -0.136422 17 C 0.714085 18 C 0.414457 19 C -0.616195 20 C 0.144442 21 C 0.398715 22 C 0.045563 23 C -0.402516 24 C 0.024098 25 C 0.195211 26 C -0.087919 27 C 0.094591 28 C -0.048161 29 C 0.072217 30 C -0.085466 31 C 0.358351 Electronic spatial extent (au): = 101748.0345 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1853 Y= -6.7721 Z= 3.6129 Tot= 7.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.3883 YY= -274.1156 ZZ= -203.3164 XY= -7.3069 XZ= 30.6599 YZ= -40.5863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.8851 YY= -54.8422 ZZ= 15.9570 XY= -7.3069 XZ= 30.6599 YZ= -40.5863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1130.9319 YYY= -5127.7344 ZZZ= -5189.3780 XYY= -499.7595 XXY= -1381.3240 XXZ= -1165.3756 XZZ= -12.8319 YZZ= -2318.5476 YYZ= -1954.6223 XYZ= 162.5473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7464.5924 YYYY= -74839.8800 ZZZZ= -107433.9247 XXXY= -8279.3619 XXXZ= -5433.6919 YYYX= -9826.5330 YYYZ= -36364.9228 ZZZX= -1594.9959 ZZZY= -50209.9615 XXYY= -12222.2918 XXZZ= -12573.8983 YYZZ= -34726.9562 XXYZ= -9068.0269 YYXZ= -1047.9386 ZZXY= -362.7395 N-N= 2.823679262141D+03 E-N=-9.756226419960D+03 KE= 1.743637647087D+03 Exact polarizability: 190.058 -40.728 374.398 -8.947-157.951 850.611 Approx polarizability: 304.612-204.1931165.070 239.449-990.4162044.564 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0017 -0.0014 0.0016 1.7932 6.9143 9.5799 Low frequencies --- 14.8616 17.6816 28.2275 Diagonal vibrational polarizability: 153.8582505 107.2751206 169.7145828 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6079 17.6318 28.1680 Red. masses -- 9.0312 4.0226 8.8388 Frc consts -- 0.0011 0.0007 0.0041 IR Inten -- 0.4984 0.0316 1.7023 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.00 -0.01 -0.00 -0.00 0.20 0.04 0.06 2 9 -0.19 0.03 0.26 0.03 -0.06 -0.03 0.10 0.06 -0.13 3 9 0.15 -0.03 -0.03 -0.06 0.01 0.00 -0.05 0.05 0.03 4 8 0.11 -0.03 -0.00 0.02 0.00 0.00 -0.09 0.05 0.02 5 1 0.11 -0.03 0.04 0.02 -0.01 -0.01 -0.09 0.07 0.06 6 7 -0.08 0.03 -0.11 0.04 0.04 0.01 -0.16 -0.16 0.03 7 7 -0.02 0.01 -0.08 -0.00 0.04 0.01 -0.10 -0.11 -0.07 8 7 0.02 -0.00 -0.09 0.01 0.04 0.01 -0.08 -0.06 -0.02 9 7 0.11 -0.01 -0.00 -0.02 -0.01 -0.00 0.05 0.03 0.04 10 7 -0.22 0.04 -0.11 0.07 0.02 0.02 -0.24 -0.09 -0.02 11 6 -0.08 0.03 -0.09 0.01 0.04 0.01 -0.15 -0.16 -0.04 12 6 -0.02 0.01 -0.11 0.03 0.04 0.01 -0.12 -0.09 0.04 13 6 0.09 -0.03 -0.07 -0.00 0.03 0.01 -0.06 0.01 -0.02 14 6 0.11 -0.03 -0.00 -0.00 0.01 0.00 -0.06 0.05 0.00 15 6 0.05 -0.01 0.06 -0.01 -0.01 -0.01 -0.03 0.05 -0.01 16 6 -0.04 -0.00 0.13 0.01 -0.03 -0.01 0.01 0.06 -0.05 17 6 -0.11 0.01 0.19 0.01 -0.04 -0.02 0.06 0.06 -0.09 18 6 -0.09 0.01 0.20 -0.02 -0.05 -0.02 0.08 0.06 -0.10 19 6 0.00 -0.00 0.12 -0.04 -0.03 -0.01 0.04 0.05 -0.06 20 6 0.07 -0.02 0.05 -0.04 -0.01 -0.01 -0.02 0.05 -0.01 21 6 0.16 -0.03 0.01 -0.01 0.00 0.00 -0.03 0.05 0.01 22 6 0.12 -0.02 0.00 -0.01 -0.00 -0.00 0.06 0.04 0.03 23 6 0.04 -0.01 -0.01 -0.02 -0.01 -0.01 0.24 0.02 0.07 24 6 0.05 -0.00 -0.01 -0.02 -0.01 -0.00 0.14 0.02 0.05 25 6 0.01 0.00 -0.03 -0.02 -0.01 -0.00 0.09 0.00 0.05 26 6 -0.11 0.01 -0.05 -0.24 -0.02 -0.06 -0.01 -0.02 0.01 27 6 -0.16 0.01 -0.07 -0.22 -0.02 -0.05 -0.09 -0.04 -0.00 28 6 -0.10 0.02 -0.07 0.03 0.01 0.01 -0.06 -0.04 0.02 29 6 0.02 0.02 -0.05 0.24 0.02 0.06 0.06 -0.02 0.06 30 6 0.07 0.01 -0.03 0.22 0.02 0.06 0.13 0.00 0.07 31 6 -0.17 0.03 -0.09 0.05 0.01 0.01 -0.16 -0.06 0.00 32 1 -0.12 0.04 -0.09 0.01 0.04 0.01 -0.17 -0.21 -0.07 33 1 0.00 -0.00 -0.12 0.04 0.03 0.01 -0.12 -0.07 0.09 34 1 -0.06 -0.00 0.13 0.04 -0.03 -0.01 0.00 0.06 -0.04 35 1 -0.14 0.02 0.27 -0.02 -0.06 -0.03 0.13 0.06 -0.16 36 1 0.19 -0.03 0.01 -0.02 0.00 0.00 -0.08 0.05 -0.00 37 1 0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.34 0.02 0.09 38 1 -0.16 -0.00 -0.05 -0.44 -0.05 -0.10 -0.06 -0.02 -0.01 39 1 -0.26 0.01 -0.09 -0.39 -0.03 -0.09 -0.18 -0.06 -0.03 40 1 0.07 0.03 -0.05 0.43 0.04 0.11 0.09 -0.01 0.08 41 1 0.16 0.01 -0.01 0.38 0.03 0.10 0.21 0.02 0.10 42 1 0.11 -0.03 -0.07 -0.02 0.04 0.01 -0.04 0.01 -0.07 43 1 0.12 -0.04 -0.11 0.00 0.04 0.01 -0.06 0.03 -0.00 4 5 6 A A A Frequencies -- 33.3067 42.4793 47.2041 Red. masses -- 8.2113 7.0331 10.0098 Frc consts -- 0.0054 0.0075 0.0131 IR Inten -- 0.4467 1.0706 1.3027 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.06 -0.05 0.13 -0.07 0.05 0.01 -0.11 -0.01 2 9 -0.17 0.04 0.09 -0.15 0.10 -0.01 0.15 0.11 -0.12 3 9 -0.04 0.07 -0.05 0.02 -0.07 -0.03 -0.18 0.03 0.26 4 8 -0.00 0.07 -0.03 -0.14 -0.05 -0.05 0.03 -0.02 -0.06 5 1 -0.00 0.06 -0.04 -0.14 -0.04 0.01 0.04 -0.03 -0.08 6 7 0.30 -0.24 0.14 0.12 0.11 -0.01 0.07 -0.06 0.02 7 7 0.04 -0.13 -0.07 0.15 0.04 0.13 -0.10 -0.02 -0.06 8 7 0.05 -0.05 0.03 -0.02 -0.01 0.05 -0.00 0.01 -0.02 9 7 -0.02 0.04 -0.03 -0.08 -0.06 -0.02 0.03 -0.11 -0.00 10 7 0.01 -0.10 0.02 -0.04 0.12 -0.07 0.03 0.26 -0.15 11 6 0.19 -0.25 -0.00 0.23 0.12 0.09 -0.05 -0.06 -0.04 12 6 0.20 -0.11 0.15 -0.03 0.03 -0.03 0.10 -0.02 0.03 13 6 -0.01 0.08 -0.01 -0.09 -0.09 0.05 -0.00 0.04 -0.03 14 6 -0.02 0.07 -0.03 -0.12 -0.06 -0.03 0.01 -0.02 -0.01 15 6 -0.03 0.06 -0.03 -0.06 -0.02 -0.04 -0.01 0.02 0.05 16 6 -0.06 0.05 0.01 -0.11 0.02 -0.04 0.08 0.04 -0.06 17 6 -0.13 0.05 0.05 -0.09 0.06 -0.02 0.05 0.08 -0.00 18 6 -0.15 0.05 0.06 -0.02 0.06 -0.02 -0.09 0.08 0.16 19 6 -0.11 0.06 0.02 0.03 0.02 -0.03 -0.18 0.06 0.26 20 6 -0.06 0.06 -0.02 -0.00 -0.02 -0.04 -0.13 0.03 0.19 21 6 -0.03 0.07 -0.03 -0.14 -0.06 -0.03 0.03 -0.08 0.02 22 6 -0.01 0.06 -0.03 -0.06 -0.07 -0.01 0.03 -0.11 -0.00 23 6 0.02 0.04 -0.05 0.19 -0.06 0.07 0.01 -0.11 -0.00 24 6 0.00 0.03 -0.03 0.05 -0.06 0.02 0.02 -0.11 -0.01 25 6 0.00 0.01 -0.03 0.04 -0.03 0.01 0.01 -0.07 -0.02 26 6 -0.01 -0.02 -0.05 0.01 -0.00 0.03 0.01 -0.01 0.02 27 6 -0.00 -0.04 -0.03 -0.01 0.03 0.01 0.01 0.06 -0.00 28 6 0.01 -0.04 -0.00 0.01 0.04 -0.02 0.01 0.07 -0.08 29 6 0.02 -0.02 0.02 0.04 0.01 -0.04 0.01 0.01 -0.13 30 6 0.01 0.00 0.01 0.06 -0.02 -0.02 0.00 -0.05 -0.10 31 6 0.01 -0.07 0.01 -0.02 0.08 -0.05 0.02 0.16 -0.11 32 1 0.23 -0.34 -0.05 0.37 0.18 0.14 -0.11 -0.10 -0.06 33 1 0.24 -0.07 0.24 -0.15 0.00 -0.10 0.19 -0.00 0.07 34 1 -0.05 0.05 0.00 -0.17 0.02 -0.03 0.18 0.05 -0.17 35 1 -0.19 0.04 0.11 0.00 0.10 -0.02 -0.13 0.09 0.20 36 1 -0.04 0.07 -0.03 -0.21 -0.06 -0.05 0.02 -0.09 0.07 37 1 0.04 0.03 -0.05 0.32 -0.06 0.11 -0.01 -0.11 -0.00 38 1 -0.02 -0.01 -0.07 -0.02 -0.01 0.05 0.01 -0.02 0.07 39 1 -0.01 -0.06 -0.05 -0.04 0.05 0.02 0.02 0.10 0.03 40 1 0.03 -0.02 0.04 0.05 0.02 -0.07 0.00 0.02 -0.18 41 1 0.02 0.02 0.02 0.08 -0.05 -0.04 0.00 -0.10 -0.14 42 1 -0.05 0.10 -0.09 -0.06 -0.11 0.12 -0.06 0.06 -0.05 43 1 -0.02 0.15 0.07 -0.15 -0.14 0.05 0.05 0.09 -0.02 7 8 9 A A A Frequencies -- 59.0511 73.7233 92.2309 Red. masses -- 9.6267 6.1473 8.4349 Frc consts -- 0.0198 0.0197 0.0423 IR Inten -- 0.4810 0.9513 0.3412 Atom AN X Y Z X Y Z X Y Z 1 16 0.24 -0.01 0.04 0.06 0.04 0.02 0.03 0.01 0.11 2 9 -0.02 0.03 0.05 0.07 -0.03 -0.03 0.04 0.10 -0.12 3 9 0.08 0.00 -0.03 -0.08 0.03 0.06 0.04 -0.13 0.04 4 8 0.06 0.02 0.01 -0.01 0.00 0.02 -0.04 -0.11 -0.06 5 1 0.06 -0.00 0.07 -0.02 0.03 0.02 -0.04 -0.10 -0.01 6 7 -0.07 -0.04 0.04 -0.13 -0.02 -0.08 0.23 0.05 -0.13 7 7 -0.12 -0.01 -0.02 0.31 -0.05 -0.01 -0.18 0.01 -0.06 8 7 0.01 0.01 0.02 -0.01 -0.06 -0.05 -0.03 -0.03 -0.10 9 7 -0.21 -0.02 -0.06 0.00 0.05 -0.01 -0.02 0.07 -0.04 10 7 0.37 0.06 0.07 0.10 -0.08 0.07 0.01 -0.23 0.17 11 6 -0.16 -0.04 -0.00 0.22 -0.02 -0.03 -0.02 0.06 -0.08 12 6 0.03 -0.01 0.05 -0.26 -0.04 -0.09 0.21 -0.01 -0.14 13 6 0.03 0.04 0.02 0.02 -0.04 -0.04 -0.02 -0.12 -0.08 14 6 0.03 0.02 0.01 0.03 -0.00 -0.01 -0.02 -0.12 -0.05 15 6 0.02 0.02 0.02 0.02 -0.00 -0.00 -0.02 -0.08 -0.01 16 6 -0.01 0.02 0.04 0.07 -0.01 -0.04 -0.01 -0.03 -0.06 17 6 0.02 0.02 0.02 0.01 -0.02 0.01 0.00 0.03 -0.03 18 6 0.06 0.03 -0.01 -0.11 -0.02 0.10 -0.02 0.03 0.08 19 6 0.09 0.02 -0.03 -0.14 -0.00 0.12 -0.03 -0.02 0.12 20 6 0.06 0.02 -0.01 -0.06 0.00 0.06 -0.01 -0.08 0.05 21 6 -0.04 0.02 -0.00 0.05 0.02 -0.01 0.01 -0.08 -0.05 22 6 -0.04 -0.01 -0.01 0.04 0.04 -0.00 -0.00 -0.00 -0.00 23 6 0.12 -0.03 0.01 0.01 0.05 -0.00 0.02 0.10 0.09 24 6 -0.13 -0.03 -0.04 -0.02 0.05 -0.02 -0.01 0.12 0.01 25 6 -0.22 -0.04 -0.06 -0.06 0.04 -0.02 -0.03 0.14 0.01 26 6 -0.21 -0.03 -0.06 -0.06 0.02 -0.04 -0.03 0.11 -0.02 27 6 -0.13 -0.02 -0.04 -0.05 0.00 -0.03 -0.03 0.06 -0.00 28 6 -0.07 -0.01 -0.03 -0.04 -0.00 -0.00 -0.03 0.05 0.05 29 6 -0.15 -0.02 -0.06 -0.07 0.01 0.01 -0.04 0.09 0.07 30 6 -0.23 -0.04 -0.08 -0.08 0.04 -0.00 -0.04 0.13 0.05 31 6 0.15 0.02 0.02 0.03 -0.04 0.03 -0.02 -0.05 0.10 32 1 -0.26 -0.07 -0.02 0.41 -0.01 -0.00 -0.08 0.11 -0.06 33 1 0.13 0.00 0.09 -0.51 -0.04 -0.13 0.35 -0.04 -0.17 34 1 -0.04 0.02 0.07 0.15 -0.01 -0.09 -0.01 -0.03 -0.12 35 1 0.07 0.03 -0.01 -0.16 -0.04 0.15 -0.04 0.07 0.12 36 1 -0.14 0.02 -0.02 0.06 0.02 -0.02 0.02 -0.08 -0.09 37 1 0.25 -0.04 0.04 0.01 0.05 0.00 0.03 0.13 0.14 38 1 -0.24 -0.04 -0.06 -0.06 0.03 -0.06 -0.03 0.11 -0.04 39 1 -0.09 -0.01 -0.03 -0.04 -0.01 -0.04 -0.03 0.03 -0.03 40 1 -0.12 -0.02 -0.06 -0.07 0.01 0.03 -0.04 0.08 0.11 41 1 -0.25 -0.05 -0.09 -0.09 0.05 0.01 -0.04 0.16 0.08 42 1 0.02 0.04 0.00 0.04 -0.04 -0.08 -0.00 -0.14 -0.01 43 1 0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.17 -0.14 10 11 12 A A A Frequencies -- 100.7971 131.9433 137.7751 Red. masses -- 6.6208 8.5912 9.6727 Frc consts -- 0.0396 0.0881 0.1082 IR Inten -- 2.2310 2.2626 0.9598 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.04 -0.03 0.06 -0.04 -0.02 -0.04 -0.01 2 9 -0.04 -0.03 0.04 0.07 -0.01 -0.11 -0.17 0.03 0.06 3 9 -0.10 0.05 0.08 0.12 -0.00 -0.21 -0.19 -0.01 0.17 4 8 -0.02 0.02 0.01 -0.16 0.02 0.03 -0.03 -0.03 -0.03 5 1 -0.02 0.01 0.12 -0.18 0.10 -0.01 -0.03 -0.02 -0.08 6 7 0.17 -0.02 -0.10 0.06 0.04 -0.00 -0.10 0.02 0.11 7 7 -0.00 0.01 -0.15 -0.08 -0.01 0.09 0.02 0.01 0.13 8 7 -0.13 0.03 -0.14 -0.00 -0.05 0.04 0.11 -0.00 0.12 9 7 0.14 -0.03 0.09 0.27 0.04 0.12 0.28 -0.01 0.02 10 7 0.09 0.10 0.04 0.19 0.21 -0.01 0.17 -0.27 0.08 11 6 0.17 -0.02 -0.13 -0.04 0.05 0.06 -0.09 0.02 0.12 12 6 -0.01 0.02 -0.11 0.08 -0.02 -0.01 0.03 0.00 0.11 13 6 -0.06 0.06 -0.13 -0.02 -0.12 0.04 0.00 -0.02 0.10 14 6 -0.03 0.02 0.02 -0.05 0.01 -0.00 -0.03 -0.03 -0.02 15 6 -0.08 0.04 0.06 -0.00 0.01 -0.04 0.01 -0.03 -0.06 16 6 -0.10 0.02 0.09 0.01 0.01 -0.06 -0.00 -0.01 -0.07 17 6 -0.01 -0.00 -0.00 -0.03 0.00 -0.03 -0.03 0.01 -0.04 18 6 0.15 -0.01 -0.16 -0.16 0.00 0.07 0.08 0.00 -0.11 19 6 0.13 0.00 -0.15 -0.14 -0.00 0.05 0.06 -0.00 -0.08 20 6 -0.02 0.03 0.00 -0.01 0.01 -0.05 -0.03 -0.02 -0.01 21 6 0.11 -0.01 0.07 0.07 0.06 0.02 0.06 -0.05 -0.01 22 6 0.12 -0.02 0.08 0.15 0.07 0.06 0.16 -0.04 0.01 23 6 -0.06 -0.04 0.03 0.03 0.01 -0.02 0.01 0.01 -0.01 24 6 0.02 -0.04 0.06 0.16 0.00 0.06 0.16 0.02 -0.00 25 6 -0.03 -0.04 0.05 0.05 -0.05 0.05 0.07 0.07 -0.06 26 6 -0.06 -0.03 0.05 -0.04 -0.07 0.02 -0.01 0.08 -0.07 27 6 -0.07 -0.02 0.05 -0.14 -0.09 0.00 -0.10 0.10 -0.12 28 6 -0.07 -0.01 0.03 -0.16 -0.09 0.00 -0.11 0.10 -0.14 29 6 -0.08 -0.03 0.02 -0.15 -0.09 0.01 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.07 0.04 0.00 0.07 -0.11 31 6 -0.00 0.03 0.04 -0.03 -0.00 0.01 -0.01 -0.01 -0.08 32 1 0.29 -0.04 -0.13 -0.09 0.10 0.08 -0.18 0.03 0.12 33 1 -0.07 0.03 -0.09 0.14 -0.05 -0.05 0.06 -0.00 0.10 34 1 -0.17 0.02 0.17 0.07 0.01 -0.10 -0.04 -0.01 -0.06 35 1 0.28 0.00 -0.31 -0.23 -0.01 0.14 0.16 0.03 -0.18 36 1 0.14 -0.02 0.10 0.16 0.06 0.00 0.08 -0.05 0.01 37 1 -0.16 -0.04 -0.00 -0.07 -0.00 -0.08 -0.11 0.03 -0.01 38 1 -0.04 -0.03 0.07 0.01 -0.07 0.02 0.03 0.08 -0.05 39 1 -0.07 -0.01 0.05 -0.17 -0.10 -0.01 -0.14 0.12 -0.11 40 1 -0.09 -0.03 0.00 -0.19 -0.10 0.01 -0.12 0.09 -0.17 41 1 -0.06 -0.05 0.02 -0.01 -0.06 0.05 0.04 0.05 -0.12 42 1 -0.09 0.08 -0.18 0.07 -0.16 0.12 -0.03 -0.01 0.13 43 1 0.01 0.11 -0.15 -0.11 -0.21 0.02 -0.05 -0.01 0.15 13 14 15 A A A Frequencies -- 163.9270 166.9220 182.7542 Red. masses -- 9.6391 7.8490 8.1186 Frc consts -- 0.1526 0.1289 0.1598 IR Inten -- 10.7581 3.0319 2.9507 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.13 -0.04 -0.05 -0.09 0.09 0.06 -0.07 0.07 2 9 -0.17 0.06 0.06 -0.11 0.12 -0.10 -0.07 -0.08 0.11 3 9 -0.17 -0.12 0.26 0.03 -0.04 -0.11 -0.11 0.26 -0.04 4 8 0.04 -0.06 0.01 0.23 -0.03 -0.14 -0.14 0.02 -0.13 5 1 0.04 -0.07 -0.09 0.26 -0.16 -0.18 -0.17 0.14 0.04 6 7 -0.03 0.02 -0.04 -0.13 -0.05 0.05 -0.00 0.03 -0.08 7 7 0.02 -0.02 0.03 0.13 0.04 -0.10 -0.01 -0.05 0.07 8 7 0.09 -0.05 0.01 0.12 0.11 -0.01 0.11 -0.11 0.00 9 7 -0.03 0.14 -0.04 0.06 -0.05 0.02 0.00 -0.05 0.00 10 7 -0.01 0.32 -0.11 0.02 0.10 0.10 -0.12 0.02 0.03 11 6 -0.05 0.03 0.01 -0.02 -0.06 -0.05 -0.07 0.04 0.02 12 6 0.06 -0.03 -0.04 -0.03 0.06 0.08 0.11 -0.07 -0.09 13 6 0.05 -0.07 0.00 0.06 0.17 -0.03 0.06 -0.16 0.01 14 6 0.03 -0.06 -0.04 0.05 -0.01 -0.08 0.02 -0.01 -0.04 15 6 0.05 -0.10 -0.08 0.04 -0.04 -0.13 0.13 0.12 -0.10 16 6 0.06 -0.07 -0.12 0.02 0.00 -0.16 0.18 0.09 -0.11 17 6 0.01 -0.01 -0.04 -0.05 0.05 -0.09 0.02 0.02 -0.04 18 6 0.11 -0.01 -0.05 -0.08 0.05 -0.02 -0.07 0.01 -0.07 19 6 0.08 -0.03 -0.00 -0.04 -0.00 -0.03 -0.06 0.03 -0.09 20 6 -0.01 -0.09 0.03 0.02 -0.03 -0.10 0.02 0.13 -0.08 21 6 0.00 0.04 -0.07 -0.03 -0.10 -0.04 0.09 -0.06 0.01 22 6 -0.01 0.12 -0.04 0.02 -0.09 0.01 0.08 -0.06 0.02 23 6 0.01 0.12 -0.05 -0.02 -0.02 0.09 -0.11 -0.04 0.02 24 6 -0.01 0.12 -0.04 0.04 -0.01 0.06 -0.11 -0.03 -0.00 25 6 -0.01 0.03 -0.01 0.02 0.01 0.08 -0.11 -0.01 0.01 26 6 0.02 -0.06 -0.06 -0.01 0.01 0.09 -0.06 0.01 0.04 27 6 0.02 -0.18 -0.01 -0.06 -0.01 0.09 0.06 0.02 0.07 28 6 0.00 -0.19 0.09 -0.08 -0.01 0.11 0.09 0.02 0.09 29 6 -0.02 -0.12 0.15 -0.06 -0.01 0.10 0.05 0.01 0.07 30 6 -0.03 0.01 0.10 -0.01 0.00 0.11 -0.06 -0.00 0.04 31 6 -0.00 -0.09 0.05 -0.05 0.02 0.11 0.03 0.03 0.08 32 1 -0.13 0.06 0.02 -0.05 -0.14 -0.10 -0.17 0.12 0.05 33 1 0.11 -0.05 -0.07 -0.05 0.10 0.15 0.17 -0.11 -0.15 34 1 0.03 -0.07 -0.14 0.01 -0.00 -0.19 0.26 0.09 -0.12 35 1 0.14 0.02 -0.07 -0.12 0.07 0.05 -0.12 -0.02 -0.02 36 1 -0.00 0.04 -0.14 -0.09 -0.10 -0.03 0.11 -0.06 0.03 37 1 0.03 0.12 -0.05 -0.05 -0.00 0.11 -0.18 -0.02 0.02 38 1 0.04 -0.05 -0.15 0.00 0.01 0.10 -0.09 0.00 0.04 39 1 0.05 -0.26 -0.07 -0.07 -0.03 0.07 0.10 0.02 0.08 40 1 -0.04 -0.13 0.25 -0.08 -0.01 0.10 0.08 0.01 0.07 41 1 -0.05 0.08 0.16 -0.01 0.03 0.12 -0.09 0.00 0.03 42 1 0.05 -0.08 0.03 -0.07 0.22 -0.08 0.13 -0.18 0.06 43 1 0.02 -0.09 0.02 0.12 0.28 0.03 -0.02 -0.23 0.01 16 17 18 A A A Frequencies -- 192.0161 224.0946 248.2097 Red. masses -- 7.7830 7.2906 7.0104 Frc consts -- 0.1691 0.2157 0.2545 IR Inten -- 1.4162 5.3199 1.7412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.02 -0.03 -0.02 -0.09 0.13 -0.01 -0.06 0.12 2 9 0.02 -0.10 0.15 0.13 -0.06 -0.02 -0.07 -0.01 0.09 3 9 -0.02 0.13 0.05 0.01 0.11 -0.05 0.07 -0.01 0.01 4 8 -0.02 0.01 -0.06 -0.00 -0.04 -0.14 -0.09 0.01 0.12 5 1 -0.03 0.05 -0.09 -0.00 -0.07 0.10 -0.10 0.07 0.01 6 7 0.02 0.00 -0.07 -0.04 -0.00 0.04 0.07 -0.02 0.07 7 7 -0.01 -0.02 -0.04 0.04 0.00 0.04 -0.12 0.06 -0.07 8 7 -0.01 -0.03 -0.05 0.05 0.00 0.04 -0.23 0.11 -0.02 9 7 -0.15 -0.01 -0.06 0.03 0.03 -0.10 0.05 0.00 0.00 10 7 0.16 0.02 0.07 0.05 0.11 -0.13 0.02 0.01 -0.12 11 6 0.00 0.00 -0.05 -0.01 -0.00 0.04 0.07 -0.03 -0.01 12 6 0.02 -0.02 -0.07 0.00 -0.00 0.04 -0.13 0.07 0.07 13 6 0.03 -0.04 -0.03 -0.02 0.00 0.02 -0.09 0.07 0.01 14 6 0.03 -0.00 -0.01 -0.01 -0.05 -0.03 -0.05 0.02 0.04 15 6 0.10 0.06 -0.01 -0.09 0.06 0.11 0.13 -0.01 -0.10 16 6 0.14 0.03 0.00 -0.18 0.06 0.19 0.27 -0.02 -0.20 17 6 0.07 -0.02 0.03 -0.04 0.01 0.07 0.08 -0.01 -0.05 18 6 0.02 -0.02 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.07 19 6 0.03 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.02 0.02 20 6 0.05 0.07 0.01 -0.04 0.06 0.05 0.10 -0.01 -0.04 21 6 -0.12 -0.02 -0.05 0.03 -0.12 -0.03 -0.07 -0.00 0.03 22 6 -0.24 -0.02 -0.08 0.02 -0.09 -0.03 0.03 -0.05 0.03 23 6 0.26 0.00 0.09 -0.05 0.09 0.09 -0.07 0.03 0.08 24 6 0.15 0.00 0.05 0.01 0.12 -0.04 -0.01 0.05 0.00 25 6 0.18 0.01 0.06 0.03 0.15 -0.08 -0.01 0.07 -0.05 26 6 0.08 0.01 0.04 0.06 0.03 -0.17 0.02 0.00 -0.11 27 6 -0.12 -0.00 -0.01 0.03 -0.13 -0.14 0.03 -0.07 -0.09 28 6 -0.20 -0.01 -0.03 -0.01 -0.15 -0.03 0.04 -0.07 -0.06 29 6 -0.11 -0.01 -0.01 -0.02 -0.03 0.06 0.01 -0.01 -0.01 30 6 0.09 0.00 0.04 0.01 0.13 0.01 -0.01 0.06 -0.04 31 6 -0.11 0.00 -0.00 0.00 -0.15 -0.04 0.04 -0.09 -0.07 32 1 -0.00 0.02 -0.04 -0.03 -0.00 0.04 0.20 -0.09 -0.04 33 1 0.03 -0.03 -0.09 0.00 0.00 0.05 -0.19 0.11 0.14 34 1 0.18 0.03 -0.00 -0.22 0.06 0.24 0.35 -0.02 -0.24 35 1 -0.04 -0.04 0.07 0.08 0.01 -0.10 -0.14 -0.02 0.19 36 1 -0.12 -0.02 -0.03 0.06 -0.12 -0.01 -0.14 -0.01 0.06 37 1 0.50 0.01 0.17 -0.09 0.15 0.16 -0.14 0.06 0.10 38 1 0.12 0.01 0.07 0.12 0.06 -0.28 0.04 0.02 -0.17 39 1 -0.19 -0.01 -0.03 0.04 -0.21 -0.20 0.04 -0.09 -0.11 40 1 -0.16 -0.01 -0.03 -0.05 -0.05 0.20 0.00 -0.02 0.07 41 1 0.15 0.01 0.05 0.00 0.21 0.08 -0.02 0.08 -0.02 42 1 0.05 -0.04 -0.03 -0.07 0.01 0.03 -0.13 0.08 0.01 43 1 0.05 -0.05 -0.05 -0.02 0.03 0.05 0.01 0.08 -0.07 19 20 21 A A A Frequencies -- 278.9444 287.0881 295.8168 Red. masses -- 8.8212 6.5652 6.6606 Frc consts -- 0.4044 0.3188 0.3434 IR Inten -- 3.5276 2.2019 2.0989 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.13 -0.16 -0.01 0.05 -0.01 0.04 -0.06 2 9 -0.09 0.16 -0.10 -0.03 0.05 -0.05 0.01 0.01 0.03 3 9 -0.10 0.12 -0.10 -0.03 0.02 -0.03 -0.01 0.13 -0.04 4 8 0.24 -0.00 0.29 0.00 0.02 0.14 0.30 -0.11 -0.14 5 1 0.26 -0.14 0.21 0.00 0.06 -0.03 0.35 -0.38 -0.20 6 7 0.03 0.04 -0.11 -0.02 0.00 -0.03 0.08 0.03 0.01 7 7 -0.03 -0.08 0.09 0.05 -0.00 -0.02 -0.16 -0.06 0.14 8 7 -0.01 -0.15 -0.00 0.09 -0.01 -0.02 -0.25 -0.12 0.05 9 7 -0.13 0.00 0.04 0.04 0.01 0.04 0.12 0.03 0.02 10 7 0.12 -0.05 -0.09 -0.11 -0.03 -0.10 -0.06 0.00 0.01 11 6 -0.01 0.04 0.02 -0.02 0.00 -0.03 0.05 0.03 0.11 12 6 0.03 -0.10 -0.12 0.06 -0.00 -0.03 -0.14 -0.08 -0.02 13 6 0.07 -0.04 0.01 0.05 -0.00 -0.01 -0.06 0.00 0.04 14 6 0.08 0.04 0.10 0.04 0.02 0.04 -0.00 -0.07 -0.01 15 6 0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.03 -0.00 0.01 16 6 -0.02 -0.00 -0.03 -0.03 -0.00 0.00 0.02 0.02 0.00 17 6 -0.02 0.02 -0.05 -0.02 0.00 -0.01 0.03 0.02 0.01 18 6 -0.02 0.02 -0.06 -0.01 0.00 -0.03 0.01 0.02 0.00 19 6 -0.06 -0.01 -0.04 -0.02 -0.00 -0.02 0.01 0.00 0.01 20 6 -0.04 0.00 -0.04 -0.02 -0.01 -0.02 0.02 0.02 0.01 21 6 0.02 0.06 0.08 0.07 0.01 0.05 -0.12 -0.05 -0.07 22 6 -0.04 0.02 0.06 -0.04 0.00 0.02 0.02 0.02 0.00 23 6 -0.14 -0.00 0.07 0.30 0.02 0.16 0.06 0.02 -0.03 24 6 -0.09 -0.00 0.03 0.13 0.02 0.07 0.08 0.01 0.00 25 6 0.07 -0.02 0.03 -0.10 -0.00 -0.02 -0.03 -0.00 -0.01 26 6 0.13 -0.04 0.02 -0.18 -0.04 -0.07 -0.08 0.00 -0.02 27 6 -0.00 -0.03 -0.04 0.02 -0.03 -0.03 -0.00 0.01 0.01 28 6 -0.10 -0.04 -0.13 0.21 -0.01 -0.00 0.08 0.02 0.04 29 6 0.02 -0.01 -0.07 -0.00 -0.01 -0.03 -0.01 0.00 0.01 30 6 0.13 -0.01 -0.02 -0.18 -0.01 -0.07 -0.08 -0.01 -0.01 31 6 -0.08 -0.04 -0.14 0.20 -0.02 -0.01 0.08 0.02 0.04 32 1 -0.03 0.15 0.08 -0.07 0.01 -0.03 0.18 0.11 0.16 33 1 0.05 -0.16 -0.22 0.08 -0.01 -0.03 -0.18 -0.12 -0.12 34 1 -0.05 -0.01 0.02 -0.04 -0.01 0.00 0.01 0.02 0.01 35 1 -0.02 0.00 -0.08 0.02 -0.00 -0.06 -0.00 0.02 0.02 36 1 -0.07 0.06 0.09 0.17 0.01 0.11 -0.18 -0.04 -0.17 37 1 -0.19 0.01 0.07 0.49 0.03 0.23 0.04 0.00 -0.05 38 1 0.21 -0.03 0.02 -0.31 -0.05 -0.12 -0.14 -0.01 -0.02 39 1 -0.02 0.00 -0.01 0.01 -0.02 -0.02 -0.01 0.00 0.00 40 1 0.02 -0.01 -0.06 -0.01 -0.01 -0.01 -0.02 0.00 0.00 41 1 0.20 -0.05 -0.04 -0.27 -0.04 -0.11 -0.13 -0.00 -0.02 42 1 0.13 -0.03 -0.12 0.06 -0.00 -0.01 -0.09 0.04 -0.12 43 1 0.07 -0.01 0.05 0.05 -0.00 -0.00 -0.00 0.08 0.07 22 23 24 A A A Frequencies -- 314.4756 340.2160 356.8117 Red. masses -- 10.3327 7.0085 5.1812 Frc consts -- 0.6021 0.4780 0.3886 IR Inten -- 4.2578 9.3391 7.3600 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.21 -0.18 0.00 0.06 -0.06 -0.03 0.00 0.01 2 9 -0.02 0.06 -0.04 -0.06 0.14 -0.07 -0.04 -0.02 -0.01 3 9 -0.03 0.01 -0.03 -0.06 0.25 -0.09 0.02 -0.15 0.01 4 8 0.01 0.06 0.35 -0.09 -0.22 0.02 0.04 0.12 -0.20 5 1 0.01 0.12 -0.06 -0.11 -0.13 0.03 0.03 0.15 -0.15 6 7 0.04 0.02 0.00 -0.00 -0.02 0.10 0.04 0.01 0.04 7 7 -0.06 -0.02 0.06 -0.02 0.08 -0.06 -0.09 -0.02 0.08 8 7 -0.08 -0.04 0.02 -0.05 0.13 -0.00 -0.13 -0.03 0.03 9 7 0.03 -0.13 -0.18 -0.10 0.04 -0.03 -0.13 0.00 -0.02 10 7 -0.05 0.13 0.16 0.01 -0.00 0.02 0.03 -0.00 -0.01 11 6 0.01 0.02 0.04 0.02 -0.03 -0.01 0.03 0.01 0.07 12 6 -0.04 -0.02 -0.00 -0.05 0.10 0.11 -0.09 -0.02 0.03 13 6 0.02 0.00 0.01 -0.03 -0.07 0.01 0.05 0.01 0.02 14 6 0.05 0.08 0.05 0.03 -0.23 0.04 0.08 0.08 0.02 15 6 0.00 -0.00 0.00 0.05 -0.07 0.05 -0.02 0.03 -0.01 16 6 -0.01 -0.02 0.01 0.01 -0.05 0.02 0.03 0.01 -0.05 17 6 -0.01 -0.00 0.00 0.02 -0.04 0.00 -0.01 0.00 -0.04 18 6 0.01 -0.01 -0.02 0.05 -0.05 0.00 -0.02 0.00 -0.06 19 6 -0.02 0.02 -0.01 0.01 -0.12 0.04 -0.06 0.02 -0.02 20 6 -0.03 -0.00 -0.02 0.05 -0.05 0.05 -0.06 0.00 -0.01 21 6 0.10 0.05 0.01 0.24 -0.11 0.02 0.33 -0.01 0.12 22 6 0.05 -0.15 -0.15 -0.02 0.03 0.00 -0.01 0.00 0.02 23 6 0.10 -0.07 -0.11 0.07 0.02 -0.04 0.09 -0.00 0.04 24 6 0.04 -0.03 -0.12 -0.04 0.01 -0.03 -0.06 0.00 -0.00 25 6 0.02 0.14 -0.11 -0.00 -0.03 0.00 -0.02 0.01 0.00 26 6 0.01 0.16 -0.10 0.02 -0.01 0.02 0.02 0.00 0.00 27 6 0.01 0.03 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 0.00 0.16 -0.03 0.01 -0.00 -0.03 -0.01 -0.02 29 6 -0.05 0.03 0.16 0.01 -0.01 -0.01 0.01 0.01 0.00 30 6 -0.03 0.14 0.08 0.03 -0.03 0.01 0.03 0.01 0.01 31 6 -0.06 -0.03 0.21 -0.04 0.02 -0.00 -0.04 -0.01 -0.03 32 1 0.05 0.05 0.06 0.07 -0.12 -0.05 0.10 0.04 0.09 33 1 -0.05 -0.04 -0.03 -0.08 0.15 0.21 -0.12 -0.03 0.00 34 1 -0.02 -0.02 0.01 0.01 -0.05 0.02 0.06 0.01 -0.10 35 1 0.03 -0.03 -0.06 0.07 -0.04 -0.02 0.02 -0.00 -0.11 36 1 0.10 0.03 0.18 0.54 -0.11 -0.07 0.64 -0.03 0.23 37 1 0.15 -0.06 -0.08 0.16 0.01 -0.03 0.23 -0.00 0.08 38 1 0.02 0.16 -0.14 0.02 -0.01 0.05 0.04 0.00 -0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.04 0.00 0.01 40 1 -0.06 0.02 0.20 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.06 0.29 0.18 0.05 -0.03 0.01 0.06 0.01 0.01 42 1 0.08 -0.00 -0.04 -0.17 -0.05 0.16 0.15 -0.01 -0.01 43 1 0.02 -0.01 0.01 0.11 -0.06 -0.11 0.01 -0.05 -0.01 25 26 27 A A A Frequencies -- 371.0338 395.7605 407.3317 Red. masses -- 7.5582 4.9366 2.9305 Frc consts -- 0.6130 0.4556 0.2865 IR Inten -- 3.3705 16.3302 0.0703 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 2 9 0.04 -0.02 -0.20 -0.10 0.16 -0.08 0.00 -0.01 0.01 3 9 -0.03 0.06 0.20 0.05 0.07 -0.02 0.01 0.00 -0.00 4 8 -0.00 0.03 -0.01 -0.09 0.13 -0.16 -0.01 -0.01 0.01 5 1 -0.01 0.04 0.12 -0.11 0.19 0.41 -0.01 -0.01 -0.01 6 7 0.01 0.01 -0.00 -0.00 0.02 -0.04 -0.00 0.00 -0.01 7 7 -0.03 -0.01 0.03 0.01 -0.04 0.05 0.01 -0.01 0.01 8 7 -0.03 -0.02 0.01 0.02 -0.07 0.01 0.01 -0.01 0.00 9 7 -0.02 0.00 -0.01 0.02 -0.02 0.01 -0.00 0.00 0.00 10 7 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 11 6 -0.00 0.01 0.02 -0.01 0.02 0.02 -0.00 0.01 0.00 12 6 -0.01 -0.01 -0.01 0.02 -0.05 -0.05 0.01 -0.01 -0.01 13 6 0.00 0.03 -0.00 -0.03 0.13 -0.02 -0.02 0.03 -0.01 14 6 0.01 0.02 0.01 -0.00 0.08 0.00 -0.01 -0.01 -0.00 15 6 0.08 0.04 -0.10 -0.03 -0.01 0.07 -0.00 -0.00 0.00 16 6 -0.10 0.01 0.04 0.07 -0.16 0.04 0.00 0.00 -0.01 17 6 -0.23 -0.05 0.08 0.08 -0.17 0.02 0.00 0.01 -0.00 18 6 -0.25 -0.06 0.23 0.10 -0.19 0.07 -0.00 0.01 0.00 19 6 0.26 -0.10 -0.22 0.02 -0.11 0.05 0.00 0.00 0.00 20 6 0.28 0.01 -0.16 -0.00 -0.02 0.11 0.00 -0.00 0.00 21 6 0.06 0.00 0.01 -0.05 0.04 0.01 0.00 -0.01 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 0.01 0.00 0.01 -0.01 -0.02 0.01 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.01 0.00 -0.00 25 6 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.19 -0.02 -0.05 27 6 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.20 0.02 0.05 28 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.20 -0.02 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.21 0.02 0.05 31 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 -0.00 32 1 0.00 0.03 0.03 -0.04 0.07 0.04 -0.01 0.01 0.01 33 1 -0.02 -0.02 -0.02 0.03 -0.08 -0.11 0.01 -0.01 -0.02 34 1 -0.07 0.00 0.12 0.19 -0.16 0.14 0.00 0.00 -0.01 35 1 -0.41 0.03 0.47 0.06 -0.25 0.07 0.00 0.01 0.00 36 1 0.09 -0.00 0.04 -0.11 0.04 0.04 0.01 -0.00 -0.00 37 1 0.03 0.00 0.01 -0.03 -0.02 -0.01 0.04 -0.00 0.00 38 1 0.00 -0.00 0.01 -0.00 0.02 -0.03 -0.45 -0.04 -0.11 39 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.42 0.04 0.11 40 1 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.43 -0.04 -0.11 41 1 0.01 -0.01 -0.00 -0.03 0.03 0.00 0.42 0.04 0.11 42 1 -0.03 0.05 -0.07 -0.16 0.21 -0.25 -0.09 0.06 -0.07 43 1 0.04 0.09 0.03 0.06 0.35 0.14 0.02 0.11 0.04 28 29 30 A A A Frequencies -- 409.7499 445.3325 447.8521 Red. masses -- 2.1590 7.8474 5.2704 Frc consts -- 0.2136 0.9169 0.6228 IR Inten -- 1.2266 112.4660 53.8730 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 0.05 -0.07 0.01 -0.04 0.05 2 9 0.02 -0.05 0.04 -0.14 -0.16 -0.11 -0.09 -0.11 -0.07 3 9 0.03 -0.00 -0.01 0.18 0.09 0.11 0.13 0.03 0.09 4 8 -0.04 -0.06 0.05 0.09 -0.02 -0.01 0.01 0.01 0.06 5 1 -0.04 -0.05 -0.15 0.11 -0.18 0.07 0.00 -0.02 0.61 6 7 -0.01 0.02 -0.03 -0.02 -0.01 -0.02 0.01 0.01 0.02 7 7 0.02 -0.04 0.05 0.05 0.01 -0.04 -0.02 0.00 0.03 8 7 0.04 -0.06 0.02 0.04 0.02 -0.01 -0.02 -0.00 0.01 9 7 -0.02 0.01 -0.00 -0.00 -0.09 0.14 -0.02 0.07 -0.14 10 7 0.01 -0.00 0.00 0.05 0.02 -0.04 -0.07 -0.01 0.04 11 6 -0.02 0.03 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.03 12 6 0.04 -0.04 -0.03 0.04 0.01 -0.01 -0.02 -0.00 0.02 13 6 -0.10 0.16 -0.04 -0.03 -0.06 0.02 -0.00 0.01 -0.02 14 6 -0.04 -0.06 -0.00 -0.06 -0.00 0.06 0.02 0.01 -0.03 15 6 -0.02 -0.02 0.00 -0.08 0.07 0.05 -0.01 0.06 -0.04 16 6 0.02 0.03 -0.05 -0.02 0.13 -0.11 -0.05 0.08 -0.04 17 6 -0.01 0.05 -0.02 -0.10 -0.02 -0.20 -0.05 -0.01 -0.13 18 6 -0.01 0.05 -0.00 -0.01 0.01 -0.07 0.03 0.01 -0.07 19 6 0.02 0.01 0.01 -0.01 -0.17 0.09 -0.06 -0.08 0.10 20 6 0.01 -0.01 0.00 0.05 0.07 0.20 0.03 0.06 0.11 21 6 0.07 -0.03 0.02 -0.05 0.00 0.08 0.07 0.01 -0.06 22 6 0.01 0.00 0.01 0.01 0.01 0.11 -0.03 -0.00 -0.11 23 6 0.02 0.00 -0.00 0.07 -0.13 0.01 -0.08 0.11 -0.02 24 6 -0.02 0.00 -0.01 -0.04 -0.13 0.07 0.06 0.10 -0.07 25 6 -0.02 -0.00 -0.00 -0.10 0.10 -0.03 0.15 -0.08 0.03 26 6 0.03 0.00 0.01 0.01 0.09 -0.06 -0.01 -0.07 0.04 27 6 -0.02 -0.00 -0.00 0.07 0.01 -0.04 -0.09 -0.01 0.01 28 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 0.04 0.02 0.03 29 6 0.04 0.00 0.01 0.04 0.07 0.06 -0.07 -0.07 -0.06 30 6 -0.02 -0.00 -0.01 -0.01 0.14 0.00 0.01 -0.12 -0.01 31 6 -0.02 0.00 -0.01 -0.08 -0.12 -0.02 0.13 0.10 0.05 32 1 -0.06 0.07 0.04 -0.03 -0.03 -0.04 0.02 0.01 0.03 33 1 0.05 -0.07 -0.09 0.07 0.02 0.00 -0.04 -0.00 0.02 34 1 0.01 0.03 -0.10 0.05 0.13 -0.04 -0.05 0.08 0.10 35 1 0.00 0.09 0.01 0.09 0.21 -0.02 0.11 0.12 -0.07 36 1 0.17 -0.03 0.01 -0.08 0.01 0.06 0.12 0.00 -0.02 37 1 0.05 0.00 0.00 0.13 -0.22 -0.09 -0.15 0.18 0.06 38 1 0.08 0.01 0.02 0.09 0.11 -0.14 -0.11 -0.09 0.10 39 1 -0.03 -0.00 -0.00 0.15 -0.02 -0.05 -0.21 0.00 -0.01 40 1 0.09 0.01 0.02 0.09 0.06 0.16 -0.17 -0.07 -0.17 41 1 -0.04 -0.01 -0.01 0.03 0.18 0.04 -0.06 -0.15 -0.04 42 1 -0.44 0.31 -0.36 0.11 -0.12 0.15 -0.02 0.02 -0.04 43 1 0.12 0.56 0.18 -0.14 -0.21 -0.04 0.00 0.04 0.01 31 32 33 A A A Frequencies -- 461.5815 481.9643 485.5099 Red. masses -- 5.8810 2.0456 2.0225 Frc consts -- 0.7382 0.2800 0.2809 IR Inten -- 0.2936 18.9206 10.1775 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.04 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.01 2 9 0.02 0.01 0.03 0.03 0.00 0.03 0.01 0.02 0.03 3 9 -0.04 -0.03 -0.03 -0.03 -0.02 0.01 -0.01 -0.04 -0.02 4 8 -0.00 -0.03 -0.03 -0.01 -0.01 -0.03 0.04 -0.03 0.00 5 1 -0.00 -0.03 -0.08 -0.04 -0.02 0.87 0.03 -0.16 0.88 6 7 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 7 7 0.02 -0.00 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.00 8 7 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 9 7 -0.11 -0.07 0.08 -0.01 -0.03 0.03 0.01 0.01 -0.02 10 7 -0.10 0.00 -0.07 0.00 0.01 -0.01 0.00 0.01 0.02 11 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.01 13 6 -0.01 -0.00 0.01 0.01 0.02 -0.00 -0.04 -0.03 -0.01 14 6 -0.00 -0.03 0.06 0.02 -0.02 0.01 -0.02 -0.02 0.00 15 6 -0.03 -0.02 0.06 0.11 -0.03 -0.11 -0.10 0.03 0.08 16 6 0.05 0.01 -0.04 -0.06 0.01 0.04 0.08 0.01 -0.05 17 6 0.01 0.04 0.01 0.02 0.03 -0.00 0.06 0.01 -0.02 18 6 -0.06 0.03 0.01 0.01 0.04 -0.05 -0.07 0.02 0.04 19 6 0.05 0.00 -0.08 -0.10 -0.00 0.09 0.08 0.03 -0.12 20 6 -0.03 -0.02 -0.02 0.08 -0.03 -0.10 -0.09 0.04 0.03 21 6 0.05 -0.03 0.09 0.00 0.01 -0.00 0.02 -0.01 -0.01 22 6 -0.12 0.00 0.05 0.00 0.02 0.02 0.01 0.01 -0.01 23 6 -0.13 -0.10 -0.05 0.01 -0.05 0.01 0.02 0.00 0.00 24 6 0.05 -0.09 0.08 0.00 -0.05 0.02 0.01 -0.00 -0.02 25 6 0.26 0.11 0.08 -0.01 0.02 -0.01 -0.02 -0.01 -0.02 26 6 0.03 0.07 -0.03 0.00 0.03 -0.02 -0.00 -0.00 -0.01 27 6 -0.16 -0.01 -0.07 0.01 0.00 -0.01 0.02 0.01 -0.01 28 6 0.08 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.01 29 6 -0.18 0.04 -0.01 0.00 0.02 0.01 0.02 -0.01 -0.00 30 6 0.02 0.11 0.01 -0.00 0.03 -0.00 -0.00 -0.02 -0.01 31 6 0.28 -0.06 0.07 -0.01 -0.03 0.01 -0.03 0.01 0.01 32 1 -0.02 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 33 1 0.03 0.00 -0.01 -0.03 -0.00 -0.00 0.02 0.01 0.02 34 1 0.06 0.02 -0.11 -0.22 0.00 0.20 0.15 0.01 0.01 35 1 -0.11 0.03 0.07 0.03 0.03 -0.08 -0.20 -0.01 0.17 36 1 0.16 -0.03 0.09 -0.03 0.01 -0.04 0.04 -0.01 -0.03 37 1 -0.18 -0.16 -0.15 0.04 -0.08 -0.03 0.04 0.01 0.01 38 1 -0.10 0.06 -0.14 0.01 0.03 -0.04 0.00 -0.00 0.00 39 1 -0.38 -0.05 -0.15 0.01 -0.01 -0.02 0.04 -0.00 -0.01 40 1 -0.43 0.01 -0.00 0.00 0.01 0.03 0.04 -0.01 -0.01 41 1 -0.15 0.11 -0.01 -0.01 0.04 0.00 0.01 -0.01 -0.00 42 1 -0.04 0.01 -0.00 -0.08 0.06 -0.06 -0.03 -0.04 0.04 43 1 0.03 0.03 0.00 0.09 0.11 0.02 -0.07 -0.06 -0.01 34 35 36 A A A Frequencies -- 537.7428 543.1029 555.8781 Red. masses -- 6.0779 7.4838 6.2425 Frc consts -- 1.0355 1.3006 1.1365 IR Inten -- 328.6215 29.4679 1.0011 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.01 -0.04 -0.03 0.14 0.13 -0.07 -0.03 -0.02 2 9 -0.05 0.03 -0.05 -0.02 0.02 -0.02 0.03 -0.00 0.04 3 9 0.09 -0.04 0.09 0.04 -0.02 0.04 -0.02 0.04 -0.01 4 8 0.06 -0.09 0.07 0.02 -0.04 0.02 0.06 0.04 -0.03 5 1 0.10 -0.29 -0.01 0.05 -0.12 -0.34 0.09 -0.16 0.01 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 7 7 0.03 0.01 -0.00 0.02 0.00 -0.00 0.04 0.00 -0.01 8 7 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 9 7 -0.00 -0.01 0.01 -0.01 -0.05 0.04 -0.14 0.01 -0.04 10 7 0.03 -0.04 -0.11 -0.08 0.12 0.23 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 12 6 0.03 0.00 0.01 0.02 0.00 -0.00 0.04 0.00 -0.00 13 6 -0.14 -0.03 -0.02 -0.06 -0.01 -0.01 -0.14 -0.03 -0.01 14 6 -0.11 -0.03 -0.07 -0.06 -0.01 -0.02 -0.13 0.06 -0.04 15 6 -0.00 0.17 -0.11 0.00 0.07 -0.05 -0.04 -0.04 -0.02 16 6 0.03 -0.07 0.08 0.01 -0.04 0.04 -0.01 -0.04 -0.03 17 6 0.05 -0.15 0.02 0.02 -0.07 0.02 0.01 0.01 0.02 18 6 0.06 -0.15 0.04 0.03 -0.07 0.02 0.03 0.01 0.04 19 6 -0.14 0.29 -0.02 -0.07 0.13 -0.00 0.02 -0.03 0.06 20 6 0.01 0.21 -0.12 0.02 0.09 -0.07 0.07 -0.05 -0.02 21 6 0.06 -0.06 -0.02 0.03 -0.02 0.00 0.00 0.08 0.02 22 6 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.38 0.02 0.11 23 6 0.01 0.02 -0.03 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.03 0.02 0.04 0.00 -0.11 -0.06 -0.16 0.01 -0.06 25 6 -0.02 0.04 0.09 0.06 -0.07 -0.20 -0.03 -0.00 -0.02 26 6 -0.01 -0.00 0.09 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.02 0.08 0.04 0.06 -0.21 -0.09 -0.03 -0.02 28 6 0.01 -0.02 -0.03 -0.03 0.04 0.06 -0.13 -0.02 -0.03 29 6 -0.03 0.06 0.05 0.03 -0.11 -0.12 -0.08 -0.03 -0.02 30 6 -0.02 0.06 0.06 0.06 -0.11 -0.14 0.10 0.00 0.02 31 6 0.04 -0.03 -0.09 -0.04 -0.02 0.26 0.25 0.08 0.05 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 33 1 0.05 0.01 0.02 0.04 0.00 0.00 0.07 0.00 0.00 34 1 0.12 -0.08 0.29 0.05 -0.04 0.10 -0.07 -0.04 -0.01 35 1 0.02 -0.39 -0.11 0.02 -0.19 -0.06 0.06 0.04 0.03 36 1 0.28 -0.07 0.02 0.16 -0.03 0.02 -0.29 0.09 -0.04 37 1 0.08 -0.00 -0.03 0.01 -0.16 0.01 0.27 0.02 0.10 38 1 -0.01 0.00 0.05 0.05 0.01 -0.12 0.28 0.03 0.06 39 1 -0.06 0.04 0.12 0.07 -0.07 -0.31 0.01 -0.03 -0.00 40 1 -0.05 0.05 0.12 0.07 -0.07 -0.29 0.03 -0.02 0.01 41 1 -0.01 0.04 0.04 0.05 -0.06 -0.11 0.26 0.03 0.07 42 1 -0.14 -0.04 0.03 -0.06 -0.02 0.02 0.01 -0.10 0.11 43 1 -0.19 -0.05 0.00 -0.09 -0.03 0.00 -0.32 -0.18 -0.00 37 38 39 A A A Frequencies -- 566.7131 568.0773 579.1793 Red. masses -- 6.5719 3.9874 3.4534 Frc consts -- 1.2436 0.7582 0.6825 IR Inten -- 3.8476 22.9611 25.1892 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.00 0.02 -0.06 0.00 0.01 0.02 0.00 2 9 -0.01 0.00 0.02 -0.01 -0.01 0.06 -0.04 -0.01 0.00 3 9 -0.02 0.00 0.01 -0.05 0.04 -0.00 -0.01 -0.02 0.01 4 8 0.02 0.01 -0.01 0.06 0.05 -0.03 -0.03 -0.01 0.01 5 1 0.04 -0.06 -0.10 0.10 -0.14 -0.18 -0.05 0.10 -0.14 6 7 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.00 0.01 7 7 0.02 -0.00 -0.01 0.05 -0.00 -0.01 -0.02 -0.00 0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.02 -0.02 0.03 0.01 0.04 -0.00 0.09 -0.01 0.01 10 7 0.01 -0.12 0.08 0.03 0.03 0.00 -0.06 -0.01 -0.03 11 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 12 6 0.02 0.00 -0.01 0.04 0.00 -0.01 -0.02 -0.00 0.00 13 6 -0.05 -0.01 0.01 -0.14 -0.03 -0.00 0.09 0.02 0.00 14 6 -0.04 0.02 0.02 -0.11 0.06 -0.00 0.07 -0.02 0.01 15 6 -0.02 -0.01 0.02 -0.08 -0.05 0.03 -0.02 0.01 0.06 16 6 -0.02 0.00 0.01 -0.07 -0.02 0.00 -0.06 0.03 0.05 17 6 0.09 0.00 -0.07 0.19 0.01 -0.15 0.16 -0.01 -0.16 18 6 -0.01 0.00 0.01 0.00 0.02 0.06 -0.04 0.00 0.02 19 6 -0.02 -0.02 0.03 -0.01 -0.04 0.08 -0.01 0.01 -0.02 20 6 0.06 -0.02 -0.06 0.14 -0.07 -0.10 0.01 0.02 -0.03 21 6 0.02 0.01 0.05 0.06 0.07 0.06 -0.02 -0.03 -0.03 22 6 -0.09 -0.01 -0.00 -0.08 0.03 -0.02 -0.11 -0.02 -0.04 23 6 -0.02 -0.03 0.01 -0.02 0.04 -0.02 0.01 0.00 0.01 24 6 0.03 -0.02 0.01 0.04 0.03 -0.00 0.01 -0.01 0.00 25 6 0.02 0.11 -0.07 0.05 -0.03 0.02 -0.14 -0.02 -0.03 26 6 -0.01 0.11 -0.06 -0.03 -0.04 -0.00 0.03 0.00 0.02 27 6 0.01 -0.19 0.08 0.02 0.05 -0.03 -0.01 0.01 0.00 28 6 0.03 -0.15 0.07 0.07 0.05 0.00 -0.18 -0.01 -0.05 29 6 0.02 -0.23 0.04 0.02 0.05 -0.01 -0.02 0.01 -0.00 30 6 -0.00 0.08 -0.07 -0.03 -0.04 0.01 0.05 0.00 0.02 31 6 -0.05 0.48 -0.17 -0.10 -0.12 0.02 0.20 -0.00 0.05 32 1 -0.02 -0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.00 0.01 33 1 0.04 -0.00 -0.01 0.09 0.00 -0.00 -0.05 -0.00 0.00 34 1 -0.15 0.00 0.08 -0.36 -0.02 0.14 -0.24 0.03 0.17 35 1 -0.13 -0.01 0.14 -0.25 0.03 0.36 -0.31 -0.03 0.30 36 1 0.14 -0.00 0.10 0.27 0.06 0.14 0.08 -0.03 -0.00 37 1 -0.04 -0.06 -0.03 -0.04 0.07 0.03 -0.06 -0.00 -0.02 38 1 -0.01 0.13 -0.25 -0.15 -0.06 0.02 0.35 0.03 0.10 39 1 0.03 -0.35 -0.04 -0.08 0.07 -0.02 0.28 0.05 0.09 40 1 -0.05 -0.26 0.18 -0.06 0.05 -0.08 0.26 0.04 0.07 41 1 -0.09 0.23 0.03 -0.13 -0.08 -0.05 0.35 0.02 0.09 42 1 0.00 -0.03 0.04 0.03 -0.10 0.12 0.02 0.04 -0.06 43 1 -0.09 -0.05 0.00 -0.31 -0.18 -0.00 0.16 0.08 0.00 40 41 42 A A A Frequencies -- 588.9592 600.1586 639.7472 Red. masses -- 3.9160 7.1093 9.2137 Frc consts -- 0.8003 1.5087 2.2218 IR Inten -- 7.3430 61.8733 422.1902 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.06 0.01 -0.01 0.08 0.08 0.01 -0.17 -0.07 2 9 -0.05 -0.02 -0.01 0.01 -0.12 -0.01 -0.10 -0.16 -0.11 3 9 -0.00 -0.01 0.01 -0.05 0.10 -0.08 -0.05 0.03 -0.06 4 8 -0.05 -0.03 0.03 0.02 0.06 0.04 -0.03 -0.05 -0.07 5 1 -0.08 0.15 -0.19 0.03 0.02 0.17 -0.07 0.06 0.22 6 7 0.02 0.01 0.02 0.01 0.01 0.04 0.02 -0.01 -0.03 7 7 -0.05 0.00 0.02 -0.04 0.01 0.03 -0.02 -0.01 -0.03 8 7 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.01 0.00 0.01 9 7 -0.09 -0.06 -0.05 0.05 -0.15 -0.03 -0.06 0.19 0.18 10 7 0.04 -0.00 -0.01 0.01 -0.02 -0.05 -0.02 0.01 0.08 11 6 0.01 0.01 0.02 0.01 0.01 0.04 0.01 -0.01 -0.03 12 6 -0.05 -0.00 0.01 -0.04 -0.01 0.03 -0.03 0.01 -0.03 13 6 0.11 0.02 -0.02 -0.02 -0.02 -0.08 0.14 0.01 0.09 14 6 0.09 -0.03 -0.04 -0.01 0.06 -0.19 0.06 -0.06 0.12 15 6 -0.02 0.01 0.05 -0.07 -0.10 -0.15 0.01 -0.05 -0.05 16 6 -0.07 0.02 0.05 -0.09 -0.15 -0.12 -0.06 -0.09 -0.06 17 6 0.15 -0.02 -0.16 -0.07 -0.00 0.01 -0.04 -0.04 -0.07 18 6 -0.02 -0.01 0.05 0.17 0.07 0.19 0.14 0.06 0.19 19 6 0.02 0.06 -0.03 0.19 0.17 0.10 0.11 0.37 0.07 20 6 -0.03 0.03 0.00 -0.07 -0.06 0.11 -0.05 0.01 -0.00 21 6 -0.03 -0.03 -0.08 0.11 0.08 -0.15 -0.06 0.00 0.15 22 6 0.24 -0.03 0.04 -0.08 0.02 -0.16 -0.02 0.13 0.21 23 6 0.01 -0.04 0.03 -0.03 -0.12 0.05 0.03 0.07 -0.08 24 6 -0.06 -0.03 -0.01 0.01 -0.10 0.03 -0.01 0.07 0.03 25 6 0.10 0.02 0.04 -0.03 0.03 0.02 0.01 -0.02 -0.02 26 6 -0.01 0.01 0.02 -0.02 0.05 0.05 0.04 -0.07 -0.11 27 6 -0.02 -0.00 0.02 -0.01 -0.01 0.07 0.03 -0.00 -0.14 28 6 0.12 0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 -0.00 29 6 -0.01 0.00 0.01 -0.00 0.01 0.02 0.00 0.00 -0.01 30 6 -0.02 0.01 -0.00 -0.00 0.05 0.00 0.00 -0.02 0.01 31 6 -0.10 -0.02 -0.04 0.03 -0.03 -0.03 -0.02 0.10 0.03 32 1 0.03 0.00 0.02 0.03 0.00 0.04 -0.01 -0.00 -0.03 33 1 -0.11 0.00 0.02 -0.09 0.01 0.05 -0.08 -0.00 -0.05 34 1 -0.23 0.02 0.16 -0.09 -0.15 -0.18 -0.14 -0.09 0.01 35 1 -0.28 -0.04 0.30 0.23 0.18 0.20 0.17 0.09 0.18 36 1 -0.30 -0.01 -0.16 0.36 0.07 -0.06 -0.09 0.02 -0.00 37 1 0.11 -0.08 0.00 -0.00 -0.20 -0.04 -0.01 0.15 0.02 38 1 -0.24 -0.01 -0.05 0.03 0.06 0.03 0.04 -0.07 -0.12 39 1 -0.25 -0.02 -0.04 0.03 0.00 0.09 0.04 -0.04 -0.17 40 1 -0.22 -0.02 -0.03 0.02 0.00 0.09 0.00 0.01 -0.06 41 1 -0.23 -0.00 -0.05 0.03 0.06 0.02 -0.00 -0.03 0.01 42 1 0.02 0.05 -0.09 0.08 -0.06 -0.00 0.02 0.07 -0.01 43 1 0.20 0.10 -0.01 -0.16 -0.12 -0.05 0.31 0.13 0.05 43 44 45 A A A Frequencies -- 656.9507 670.1002 674.6370 Red. masses -- 7.4798 5.9985 4.6757 Frc consts -- 1.9020 1.5870 1.2538 IR Inten -- 0.0969 160.1039 19.5273 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.01 -0.13 0.03 0.01 0.05 -0.02 2 9 0.01 0.00 0.01 0.04 0.06 0.05 -0.00 -0.01 -0.00 3 9 -0.01 0.01 -0.01 0.05 -0.01 0.04 -0.02 0.01 -0.00 4 8 0.01 0.04 0.02 0.01 -0.07 -0.01 0.01 0.03 0.01 5 1 0.01 0.02 0.07 0.03 -0.14 -0.24 0.02 -0.04 0.14 6 7 -0.00 0.00 -0.00 0.09 -0.00 0.01 0.15 -0.02 -0.03 7 7 0.01 -0.00 0.00 -0.14 0.01 -0.02 -0.16 -0.01 -0.05 8 7 -0.01 -0.00 -0.00 0.21 -0.00 0.02 0.28 -0.00 0.05 9 7 0.04 -0.08 -0.03 -0.02 0.03 0.10 0.07 0.00 -0.02 10 7 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 11 6 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.04 12 6 0.01 -0.00 -0.00 -0.15 0.01 -0.01 -0.21 0.01 -0.05 13 6 -0.01 0.01 -0.00 -0.04 -0.02 -0.01 0.01 0.02 0.08 14 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.09 -0.05 0.03 0.01 15 6 -0.02 -0.00 0.00 0.08 0.02 -0.09 -0.10 0.00 0.07 16 6 0.00 -0.00 -0.01 -0.03 0.02 0.05 0.03 -0.01 -0.04 17 6 -0.01 0.01 0.01 0.06 0.00 -0.01 -0.03 0.00 0.03 18 6 0.01 0.01 -0.00 -0.08 -0.04 -0.04 0.03 0.01 -0.00 19 6 -0.00 -0.02 0.02 0.00 -0.12 -0.09 -0.03 0.01 0.05 20 6 0.02 -0.02 -0.01 -0.11 0.04 0.11 0.10 -0.02 -0.08 21 6 -0.00 -0.08 0.01 0.04 0.22 -0.10 -0.02 -0.12 0.06 22 6 -0.01 -0.12 -0.03 -0.02 0.27 -0.02 -0.04 -0.12 0.01 23 6 0.01 -0.04 0.02 0.00 -0.08 0.01 0.01 0.05 -0.01 24 6 -0.04 -0.01 -0.02 -0.02 -0.07 0.02 -0.09 0.04 -0.04 25 6 0.01 -0.08 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.08 -0.27 -0.17 0.02 -0.03 -0.05 0.02 0.02 0.03 27 6 0.06 0.03 -0.29 0.01 0.00 -0.07 -0.02 -0.00 0.03 28 6 0.01 0.07 -0.02 0.01 0.01 0.00 0.02 -0.00 0.01 29 6 -0.08 0.23 0.21 -0.02 0.04 0.04 -0.01 -0.02 -0.03 30 6 -0.07 -0.08 0.34 -0.01 0.01 0.06 0.03 -0.00 -0.03 31 6 0.00 0.24 -0.11 -0.00 0.06 -0.02 -0.00 -0.03 0.01 32 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.06 0.00 -0.04 33 1 0.02 -0.00 -0.00 -0.46 0.02 -0.04 -0.66 0.01 -0.13 34 1 0.01 -0.00 -0.02 -0.12 0.02 0.10 0.11 -0.01 -0.07 35 1 0.02 0.02 -0.00 -0.13 -0.09 -0.03 0.06 0.03 -0.03 36 1 -0.02 -0.10 0.12 0.26 0.24 -0.26 -0.00 -0.13 0.19 37 1 0.09 -0.10 -0.05 0.01 -0.07 0.03 0.23 0.04 0.05 38 1 0.03 -0.29 -0.09 0.01 -0.03 -0.06 -0.04 0.01 0.02 39 1 0.02 0.09 -0.25 -0.01 -0.01 -0.09 -0.09 -0.01 0.01 40 1 -0.10 0.24 0.14 -0.05 0.04 0.04 -0.07 -0.03 -0.05 41 1 -0.08 -0.12 0.30 -0.03 0.01 0.06 -0.01 -0.01 -0.04 42 1 0.04 -0.01 0.02 -0.12 0.00 0.01 0.05 -0.00 0.15 43 1 -0.05 -0.04 -0.01 -0.06 0.05 0.09 -0.13 -0.02 0.16 46 47 48 A A A Frequencies -- 676.7159 692.9680 698.9908 Red. masses -- 3.4434 5.6005 3.7545 Frc consts -- 0.9291 1.5845 1.0808 IR Inten -- 5.0833 28.9558 21.3390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.00 -0.01 -0.06 0.04 -0.00 -0.01 0.01 2 9 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 -0.00 -0.01 3 9 -0.00 0.00 0.01 -0.02 -0.00 0.04 -0.00 -0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.02 -0.06 -0.02 -0.00 -0.01 -0.00 5 1 -0.00 -0.01 -0.04 -0.04 0.04 0.03 -0.01 0.01 -0.01 6 7 0.03 -0.00 0.01 -0.05 0.01 0.04 0.26 -0.00 0.04 7 7 -0.04 0.00 -0.00 -0.02 0.01 0.03 0.24 0.00 0.02 8 7 0.07 -0.00 0.00 -0.02 -0.00 -0.03 -0.09 0.00 -0.02 9 7 -0.19 -0.02 -0.06 0.07 -0.01 0.04 0.01 -0.00 0.00 10 7 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.04 0.01 0.04 -0.27 0.01 -0.01 12 6 -0.05 0.00 0.00 0.03 -0.01 0.04 -0.12 0.00 0.01 13 6 -0.01 -0.01 -0.02 0.08 -0.02 -0.10 0.01 -0.01 -0.02 14 6 -0.00 -0.00 -0.02 0.08 -0.05 -0.02 0.02 -0.01 0.00 15 6 -0.06 0.01 0.06 -0.22 0.01 0.28 -0.01 0.00 0.02 16 6 0.02 -0.00 -0.01 0.08 0.02 -0.03 0.01 0.01 0.00 17 6 -0.02 -0.00 0.02 -0.08 -0.01 0.05 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 0.06 0.01 -0.07 0.00 0.00 -0.01 19 6 -0.03 0.02 0.02 -0.09 0.06 0.07 -0.01 0.00 0.00 20 6 0.06 -0.00 -0.06 0.20 -0.03 -0.21 0.01 -0.00 -0.01 21 6 0.04 0.02 0.01 -0.00 0.16 -0.11 0.00 0.02 -0.02 22 6 0.09 0.00 0.02 -0.03 0.16 -0.06 -0.00 0.02 -0.01 23 6 -0.03 -0.01 -0.01 0.02 -0.07 0.01 0.00 -0.01 0.00 24 6 0.30 -0.01 0.09 -0.09 -0.05 -0.03 -0.01 -0.01 -0.00 25 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 26 6 -0.09 -0.02 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 27 6 0.06 0.01 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.00 28 6 -0.09 -0.01 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 29 6 0.05 0.02 0.03 -0.03 0.01 0.02 -0.00 0.00 0.00 30 6 -0.08 -0.00 -0.00 0.02 0.01 0.03 0.00 0.00 0.01 31 6 0.01 0.01 -0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 32 1 -0.01 -0.00 0.00 0.13 -0.00 0.04 -0.82 0.01 -0.06 33 1 -0.15 0.01 -0.01 0.10 0.00 0.08 -0.30 0.02 0.01 34 1 0.10 -0.00 -0.06 0.49 0.03 -0.28 0.03 0.01 -0.02 35 1 0.02 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 36 1 -0.19 0.03 -0.07 -0.01 0.18 -0.30 -0.00 0.03 -0.04 37 1 -0.67 -0.01 -0.20 0.17 -0.07 0.05 0.02 -0.01 0.00 38 1 0.11 0.00 0.01 -0.03 0.00 -0.00 -0.00 0.00 0.00 39 1 0.31 0.03 0.07 -0.10 -0.01 -0.04 -0.01 0.00 -0.00 40 1 0.28 0.04 0.09 -0.11 0.00 0.01 -0.01 0.00 0.00 41 1 0.06 0.01 0.04 -0.02 0.02 0.03 -0.00 0.00 0.01 42 1 -0.01 -0.01 0.00 0.03 0.00 -0.14 0.01 -0.01 -0.05 43 1 -0.03 -0.00 0.01 0.16 0.04 -0.11 0.03 -0.01 -0.04 49 50 51 A A A Frequencies -- 742.0445 749.9392 783.1658 Red. masses -- 2.5149 6.3514 6.4426 Frc consts -- 0.8159 2.1046 2.3282 IR Inten -- 11.9211 78.1049 17.7063 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.02 0.03 0.06 0.00 0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.06 -0.04 -0.07 -0.09 -0.05 -0.11 3 9 -0.00 -0.00 -0.00 -0.05 -0.05 -0.04 -0.17 -0.14 -0.14 4 8 -0.00 -0.00 -0.00 -0.00 -0.07 -0.08 0.02 0.02 0.01 5 1 -0.00 -0.01 -0.01 0.01 -0.13 -0.05 0.04 -0.08 -0.05 6 7 -0.00 -0.00 -0.01 0.00 -0.03 -0.12 -0.00 0.01 0.07 7 7 0.00 -0.00 -0.00 0.02 -0.04 -0.09 -0.02 0.04 0.03 8 7 -0.00 0.00 0.00 -0.04 0.02 0.10 0.08 -0.01 -0.05 9 7 0.02 -0.00 0.00 0.03 -0.10 -0.14 0.02 -0.02 0.01 10 7 -0.02 -0.00 -0.01 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 0.00 -0.00 -0.00 0.01 -0.04 -0.11 0.00 0.02 0.05 12 6 0.00 0.00 -0.00 0.02 0.05 -0.08 -0.01 -0.02 0.04 13 6 0.01 0.00 0.02 -0.06 0.02 0.35 -0.15 -0.07 -0.21 14 6 0.00 -0.00 0.01 -0.02 -0.06 0.17 -0.02 0.01 -0.04 15 6 0.00 -0.00 0.01 0.12 0.01 0.06 0.22 0.10 0.08 16 6 0.00 0.00 0.00 0.05 0.09 0.06 0.13 0.29 0.15 17 6 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 0.00 0.00 -0.00 0.04 0.02 0.03 0.10 -0.03 0.11 19 6 -0.00 0.00 0.00 0.02 0.07 0.01 0.08 -0.04 0.07 20 6 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.03 0.04 21 6 -0.01 0.01 -0.01 0.00 0.23 0.02 0.01 0.01 0.01 22 6 0.02 0.01 0.00 0.05 0.01 -0.13 -0.03 -0.02 -0.01 23 6 -0.10 -0.01 -0.03 0.01 -0.04 0.01 0.02 0.02 0.01 24 6 -0.04 -0.00 -0.01 0.03 -0.03 -0.09 -0.04 0.01 0.02 25 6 0.18 0.02 0.04 -0.00 -0.02 -0.05 0.01 0.01 0.04 26 6 -0.08 -0.00 -0.02 -0.01 0.06 0.04 0.00 -0.05 -0.00 27 6 0.10 0.01 0.03 -0.03 0.05 0.04 0.01 -0.04 0.00 28 6 -0.20 -0.02 -0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 29 6 0.10 0.01 0.03 -0.02 -0.01 0.06 0.01 0.03 -0.03 30 6 -0.10 -0.01 -0.02 -0.01 -0.04 0.07 0.00 0.03 -0.04 31 6 0.06 0.01 0.01 0.01 -0.02 -0.05 -0.00 0.01 0.03 32 1 -0.00 0.00 -0.00 -0.02 -0.00 -0.10 0.01 -0.02 0.03 33 1 0.01 -0.00 -0.01 0.07 -0.00 -0.18 -0.13 0.02 0.10 34 1 0.02 0.00 -0.01 0.08 0.09 0.10 0.19 0.29 0.39 35 1 -0.01 0.00 0.01 0.03 0.05 0.06 0.17 0.13 0.15 36 1 0.06 0.01 0.00 0.17 0.23 0.01 -0.22 0.01 0.02 37 1 0.72 -0.02 0.20 -0.10 -0.06 -0.04 -0.06 0.01 -0.03 38 1 -0.33 -0.03 -0.07 -0.00 0.05 0.13 -0.02 -0.05 -0.06 39 1 0.21 0.02 0.05 -0.03 0.05 0.03 -0.01 -0.02 0.02 40 1 0.25 0.02 0.07 -0.03 -0.01 0.03 -0.01 0.02 -0.00 41 1 -0.27 -0.02 -0.06 -0.00 0.02 0.13 -0.02 -0.02 -0.09 42 1 -0.00 0.01 0.01 -0.23 0.07 0.31 -0.17 -0.07 -0.19 43 1 0.02 0.01 0.01 0.05 0.14 0.37 -0.15 -0.03 -0.16 52 53 54 A A A Frequencies -- 789.9379 790.9094 818.0700 Red. masses -- 2.7849 3.2507 2.9777 Frc consts -- 1.0239 1.1981 1.1741 IR Inten -- 29.3088 27.1566 97.8985 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.02 0.00 2 9 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 3 9 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.05 0.04 0.04 4 8 0.00 0.02 0.01 -0.00 -0.02 -0.01 -0.00 -0.06 -0.07 5 1 0.01 0.01 -0.02 -0.00 -0.01 -0.00 0.00 -0.09 -0.07 6 7 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.01 0.05 7 7 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.04 0.02 8 7 0.01 -0.00 -0.01 -0.02 0.00 0.02 0.06 -0.01 -0.05 9 7 -0.04 0.06 0.01 -0.03 -0.08 -0.03 0.04 -0.08 -0.05 10 7 0.03 -0.03 -0.07 -0.02 0.04 0.10 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 0.04 12 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.03 13 6 -0.01 -0.00 -0.05 0.00 0.01 0.06 -0.01 -0.07 -0.14 14 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.13 15 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.06 0.01 16 6 0.01 0.03 0.01 -0.01 -0.00 0.00 0.04 -0.07 -0.05 17 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.08 0.01 0.01 19 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.07 -0.03 20 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 21 6 -0.01 -0.05 0.01 -0.00 0.06 -0.03 0.02 0.17 0.15 22 6 0.02 0.02 0.05 0.04 -0.01 -0.04 -0.03 -0.07 -0.04 23 6 -0.15 -0.04 -0.06 -0.15 0.05 -0.01 -0.02 0.05 0.00 24 6 0.15 -0.02 -0.01 0.10 0.03 0.11 0.00 0.03 -0.01 25 6 -0.07 -0.04 -0.10 -0.11 0.03 0.08 -0.01 -0.00 -0.01 26 6 0.01 0.13 0.00 0.03 -0.16 0.00 0.00 0.00 0.01 27 6 -0.05 0.09 -0.02 -0.03 -0.13 -0.01 -0.00 0.01 0.00 28 6 0.07 0.02 0.07 0.09 -0.02 -0.04 0.00 0.00 0.00 29 6 -0.06 -0.08 0.05 -0.03 0.09 -0.09 -0.00 -0.01 0.00 30 6 0.00 -0.08 0.08 0.02 0.11 -0.10 -0.00 -0.02 0.01 31 6 -0.01 -0.02 -0.06 -0.05 0.03 0.06 -0.00 -0.00 -0.00 32 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.02 0.02 33 1 -0.02 -0.00 0.02 0.03 0.00 -0.03 -0.13 0.02 0.08 34 1 -0.00 0.03 0.05 0.06 -0.00 -0.05 -0.50 -0.07 0.19 35 1 0.03 0.01 0.01 -0.04 -0.00 0.03 0.15 -0.04 -0.28 36 1 0.01 -0.06 0.02 0.13 0.05 -0.01 -0.48 0.18 0.14 37 1 0.77 -0.02 0.25 0.72 -0.00 0.17 0.13 0.04 0.04 38 1 0.16 0.13 0.17 0.25 -0.12 -0.09 -0.01 0.00 0.03 39 1 0.02 0.04 -0.06 0.01 -0.05 0.07 -0.01 0.01 0.00 40 1 0.05 -0.06 0.01 0.04 0.09 0.03 0.02 -0.01 -0.01 41 1 0.20 0.06 0.23 0.29 -0.02 -0.16 0.02 -0.01 0.02 42 1 0.02 -0.01 -0.04 -0.03 0.02 0.05 -0.09 -0.04 -0.21 43 1 -0.02 -0.02 -0.05 0.02 0.02 0.06 0.12 0.04 -0.15 55 56 57 A A A Frequencies -- 847.7617 853.2941 856.2751 Red. masses -- 1.5904 1.3899 1.5826 Frc consts -- 0.6734 0.5963 0.6837 IR Inten -- 42.8657 8.4198 58.4844 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 2 9 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 1 0.00 -0.02 0.04 0.00 -0.01 -0.01 0.01 -0.03 -0.04 6 7 -0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 7 7 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.01 10 7 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 13 6 -0.03 -0.04 -0.04 0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.04 -0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 -0.03 0.08 0.01 0.00 -0.01 0.06 -0.01 -0.06 17 6 0.02 0.00 -0.02 -0.01 -0.00 0.01 -0.09 -0.01 0.07 18 6 0.04 0.03 -0.06 0.02 -0.00 -0.01 0.12 0.00 -0.10 19 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 20 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.02 0.02 0.02 21 6 -0.00 0.05 0.06 -0.01 0.00 -0.00 -0.03 0.01 0.00 22 6 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.02 -0.01 0.01 23 6 -0.01 0.03 0.03 0.01 -0.00 0.02 -0.00 0.01 0.02 24 6 -0.01 0.01 0.01 -0.04 -0.00 -0.01 0.00 0.00 0.01 25 6 0.00 -0.00 -0.00 0.07 0.01 0.02 -0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.02 0.01 0.00 27 6 -0.00 0.02 -0.01 -0.09 -0.01 -0.02 0.02 0.01 -0.00 28 6 0.00 0.00 0.01 0.04 0.01 0.01 -0.01 0.00 0.00 29 6 0.00 -0.02 0.00 0.03 -0.00 0.01 -0.00 -0.01 -0.00 30 6 -0.00 -0.02 0.01 0.02 -0.00 0.01 -0.00 -0.01 0.00 31 6 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 33 1 -0.06 0.01 0.03 -0.01 -0.00 0.00 -0.05 0.00 0.01 34 1 0.69 -0.03 -0.48 -0.08 0.00 0.05 -0.38 -0.01 0.23 35 1 -0.30 0.02 0.31 -0.06 -0.00 0.07 -0.54 -0.03 0.61 36 1 -0.08 0.05 0.11 0.07 0.00 0.02 0.19 0.00 0.08 37 1 -0.00 0.05 0.05 0.02 0.01 0.04 -0.05 0.03 0.03 38 1 0.02 0.02 0.02 0.66 0.07 0.17 -0.11 -0.01 -0.02 39 1 0.02 0.01 -0.01 0.60 0.06 0.15 -0.10 -0.01 -0.04 40 1 0.00 -0.02 -0.02 -0.20 -0.02 -0.06 0.04 -0.01 0.00 41 1 -0.00 -0.01 0.01 -0.21 -0.02 -0.05 0.04 -0.00 0.02 42 1 -0.08 -0.02 -0.07 0.01 0.00 -0.01 -0.01 -0.00 -0.03 43 1 0.03 0.03 -0.03 0.01 0.00 -0.01 0.03 0.02 -0.01 58 59 60 A A A Frequencies -- 874.8677 876.7528 879.3025 Red. masses -- 1.3811 1.9919 1.5584 Frc consts -- 0.6228 0.9021 0.7099 IR Inten -- 7.2056 113.7387 15.9137 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.01 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.00 0.00 0.00 0.01 -0.18 0.02 -0.00 0.03 -0.00 6 7 0.04 -0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 7 7 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.04 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.02 -0.05 -0.02 0.02 0.01 0.01 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 11 6 -0.02 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 12 6 -0.17 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.00 -0.00 13 6 -0.01 -0.00 -0.00 0.11 0.03 -0.05 -0.02 -0.00 0.01 14 6 0.00 -0.00 -0.01 -0.07 0.02 0.04 0.01 -0.00 -0.01 15 6 0.00 -0.00 0.00 -0.04 0.05 -0.04 0.00 -0.01 0.01 16 6 0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 18 6 0.01 0.00 -0.01 -0.01 -0.03 0.06 0.00 0.00 -0.01 19 6 -0.00 0.00 -0.00 0.01 -0.04 0.01 -0.00 0.00 -0.00 20 6 -0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 21 6 0.02 0.00 0.01 -0.13 0.06 -0.01 0.02 -0.01 -0.00 22 6 -0.01 -0.00 -0.00 0.05 -0.03 0.02 -0.01 0.01 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.04 0.06 0.02 -0.01 0.00 24 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.07 -0.00 -0.02 25 6 0.00 0.00 0.00 0.02 0.00 0.01 0.11 0.01 0.03 26 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.03 -0.00 -0.01 27 6 -0.00 0.00 -0.00 0.01 0.02 -0.02 -0.01 -0.00 -0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.07 0.01 0.02 29 6 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.11 -0.01 -0.03 30 6 0.00 -0.00 0.00 -0.02 -0.03 0.00 -0.09 -0.01 -0.03 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 32 1 0.15 -0.01 0.01 0.03 -0.00 0.01 -0.01 0.00 -0.00 33 1 0.95 -0.04 0.06 0.14 -0.02 0.03 -0.02 0.00 -0.01 34 1 -0.02 -0.00 0.01 0.07 0.03 0.01 -0.01 -0.00 0.00 35 1 -0.05 -0.00 0.05 0.22 0.01 -0.17 -0.03 -0.00 0.02 36 1 -0.14 0.01 -0.02 0.75 0.02 0.25 -0.13 -0.00 -0.05 37 1 0.02 0.00 0.01 -0.14 0.07 0.06 -0.05 -0.01 -0.02 38 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.09 0.01 0.02 39 1 0.01 0.00 -0.00 -0.02 0.00 -0.04 0.10 0.01 0.03 40 1 -0.00 -0.00 -0.00 0.17 -0.01 0.01 0.71 0.07 0.19 41 1 -0.00 -0.00 0.00 0.13 -0.01 0.04 0.57 0.05 0.14 42 1 -0.02 -0.00 0.00 0.18 0.02 -0.10 -0.03 -0.00 0.02 43 1 -0.02 0.00 0.02 0.12 -0.00 -0.09 -0.02 -0.00 0.02 61 62 63 A A A Frequencies -- 896.6178 909.3153 910.9587 Red. masses -- 3.2853 4.7108 1.3920 Frc consts -- 1.5561 2.2949 0.6806 IR Inten -- 217.5743 14.3921 4.8509 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.05 0.03 -0.00 -0.11 0.00 -0.00 -0.00 2 9 -0.04 -0.03 -0.04 -0.03 -0.02 -0.03 0.00 0.00 0.00 3 9 0.04 0.03 0.04 0.02 0.02 0.02 -0.00 -0.00 -0.00 4 8 0.03 0.13 -0.00 0.03 0.13 0.02 -0.00 -0.01 -0.00 5 1 0.04 0.09 0.03 0.02 0.21 -0.02 -0.00 0.00 -0.00 6 7 0.01 -0.00 0.03 0.00 -0.01 -0.01 0.03 -0.00 -0.00 7 7 -0.00 0.04 -0.01 0.00 0.02 -0.01 0.03 -0.00 0.00 8 7 0.05 -0.01 -0.02 0.00 0.00 0.02 0.01 0.00 0.00 9 7 -0.01 0.04 -0.02 -0.01 -0.10 0.04 0.00 0.00 -0.00 10 7 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.18 0.00 -0.01 12 6 -0.02 -0.01 0.01 0.00 0.03 -0.01 0.03 -0.00 -0.00 13 6 -0.08 -0.09 -0.06 -0.12 -0.08 0.04 0.00 0.01 0.00 14 6 0.02 -0.04 0.08 0.10 -0.07 -0.04 0.00 0.00 0.00 15 6 0.09 -0.10 0.08 0.04 -0.06 0.08 -0.00 0.00 -0.00 16 6 0.03 -0.06 0.05 0.05 -0.04 0.02 -0.00 0.00 -0.00 17 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 18 6 -0.07 0.08 -0.06 -0.07 0.05 -0.01 0.00 -0.00 0.00 19 6 -0.01 0.08 -0.03 -0.01 0.06 -0.02 0.00 -0.00 0.00 20 6 -0.03 -0.06 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 21 6 -0.15 -0.05 -0.04 -0.00 -0.02 -0.12 0.00 0.00 0.00 22 6 0.05 0.01 0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 23 6 0.05 -0.04 -0.12 -0.07 0.09 0.26 -0.00 -0.00 0.00 24 6 0.02 -0.02 -0.07 -0.05 0.04 0.16 0.00 -0.00 -0.00 25 6 0.01 -0.01 -0.02 -0.02 0.03 0.05 0.00 -0.00 -0.00 26 6 -0.00 -0.03 0.01 0.00 0.06 -0.03 0.00 -0.00 0.00 27 6 -0.01 -0.04 0.04 0.03 0.09 -0.11 -0.00 -0.00 0.00 28 6 0.01 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 -0.00 29 6 -0.01 0.06 0.00 0.02 -0.13 -0.01 -0.00 0.00 0.00 30 6 -0.00 0.04 -0.01 0.00 -0.09 0.02 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 32 1 0.07 -0.03 -0.01 0.03 -0.02 -0.01 0.97 -0.03 0.07 33 1 0.09 0.01 0.05 -0.01 0.03 -0.00 -0.16 0.01 -0.01 34 1 0.02 -0.06 -0.05 -0.11 -0.04 0.05 0.00 0.00 -0.00 35 1 -0.06 0.03 -0.11 0.11 0.02 -0.23 -0.00 -0.00 0.01 36 1 0.76 -0.08 0.11 0.19 -0.01 -0.25 -0.01 0.00 -0.00 37 1 -0.03 -0.11 -0.24 -0.14 0.22 0.43 0.00 -0.00 0.00 38 1 0.01 -0.03 -0.01 -0.03 0.06 0.02 -0.00 -0.00 0.00 39 1 -0.01 -0.00 0.08 -0.00 0.00 -0.19 -0.00 -0.00 0.00 40 1 0.01 0.05 0.06 0.03 -0.12 -0.12 -0.00 0.00 0.00 41 1 0.02 0.04 -0.01 -0.01 -0.09 0.02 0.00 0.00 -0.00 42 1 -0.24 -0.04 -0.13 -0.34 -0.02 0.03 0.01 0.00 0.01 43 1 0.05 0.05 -0.03 -0.03 0.07 0.12 -0.00 -0.01 -0.00 64 65 66 A A A Frequencies -- 937.3371 948.0715 976.2336 Red. masses -- 4.2530 3.8515 6.9609 Frc consts -- 2.2016 2.0397 3.9086 IR Inten -- 370.4473 9.1329 12.4207 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.05 0.02 0.01 -0.06 -0.00 -0.00 0.00 2 9 0.04 0.02 0.05 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 -0.03 -0.03 -0.03 0.02 0.02 0.02 0.00 -0.00 -0.00 4 8 0.03 0.10 -0.00 -0.03 -0.09 -0.01 0.00 0.02 0.00 5 1 0.05 0.02 -0.10 -0.04 -0.05 0.02 0.01 -0.01 -0.00 6 7 0.00 -0.01 0.01 0.00 0.02 0.01 -0.02 0.36 0.31 7 7 0.00 0.06 -0.02 -0.00 -0.06 0.02 0.01 -0.16 -0.20 8 7 0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.14 0.02 9 7 0.02 0.15 -0.07 0.01 0.13 -0.05 0.00 -0.01 0.00 10 7 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.15 -0.31 12 6 -0.01 0.03 0.01 -0.00 -0.04 -0.00 -0.01 -0.15 0.17 13 6 -0.02 -0.18 0.02 -0.00 0.17 -0.04 0.00 -0.04 0.05 14 6 0.04 -0.08 0.13 -0.04 0.06 -0.03 -0.01 -0.01 -0.00 15 6 -0.10 0.09 -0.09 0.09 -0.08 0.06 -0.01 0.00 0.00 16 6 -0.05 0.01 -0.07 0.05 -0.06 0.08 -0.00 0.00 -0.00 17 6 -0.02 -0.01 -0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 0.04 -0.06 0.06 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 0.00 -0.04 0.02 -0.00 0.06 -0.02 -0.00 -0.00 -0.00 20 6 0.03 0.07 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.02 -0.01 -0.01 22 6 0.00 0.02 0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.00 23 6 -0.06 -0.17 0.19 -0.06 -0.16 0.22 0.00 0.01 -0.01 24 6 0.04 -0.04 -0.12 0.03 -0.02 -0.09 -0.00 0.00 0.01 25 6 0.01 -0.02 -0.05 0.01 -0.01 -0.04 -0.00 0.00 0.00 26 6 -0.00 -0.05 0.02 -0.00 -0.04 0.01 0.00 0.00 -0.00 27 6 -0.00 -0.07 0.07 0.00 -0.05 0.05 -0.00 0.00 -0.00 28 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 29 6 -0.01 0.09 0.01 -0.01 0.07 0.00 0.00 -0.01 -0.00 30 6 0.00 0.04 -0.01 0.00 0.02 -0.01 -0.00 -0.00 0.00 31 6 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.07 -0.04 -0.02 0.06 0.02 0.08 -0.09 -0.46 33 1 0.01 0.05 0.05 -0.00 -0.07 -0.05 -0.00 -0.41 -0.31 34 1 -0.05 0.01 -0.06 0.06 -0.06 0.07 -0.01 0.00 -0.00 35 1 0.13 -0.01 0.01 -0.09 0.07 -0.04 0.00 -0.01 -0.00 36 1 -0.07 -0.00 -0.03 0.04 -0.00 0.09 -0.05 -0.00 -0.06 37 1 -0.10 -0.02 0.41 -0.13 0.01 0.46 0.01 0.00 -0.01 38 1 -0.01 -0.06 0.05 -0.00 -0.04 0.07 -0.01 0.00 -0.01 39 1 -0.07 -0.02 0.10 -0.07 -0.02 0.06 0.01 0.00 -0.00 40 1 -0.04 0.09 0.07 -0.03 0.06 0.04 0.00 -0.01 -0.00 41 1 0.00 0.04 -0.02 0.00 0.03 -0.01 0.00 -0.00 -0.00 42 1 -0.43 -0.02 -0.23 0.43 0.00 0.22 -0.03 -0.02 -0.03 43 1 0.37 0.26 0.12 -0.36 -0.26 -0.17 -0.01 0.02 0.14 67 68 69 A A A Frequencies -- 982.1195 1000.9478 1008.7416 Red. masses -- 1.3314 2.9738 1.3298 Frc consts -- 0.7566 1.7554 0.7973 IR Inten -- 0.7624 138.0689 0.1707 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.10 0.52 -0.00 0.00 -0.00 -0.00 6 7 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.08 0.03 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.05 0.03 -0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.01 -0.03 -0.02 0.00 -0.00 0.00 10 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.18 0.12 -0.06 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.21 -0.08 0.19 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.04 0.05 -0.06 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.04 0.00 -0.05 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.03 -0.04 0.03 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.05 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.03 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 23 6 -0.00 -0.00 0.01 0.01 0.03 -0.02 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 26 6 0.11 0.01 0.03 -0.00 0.00 -0.00 0.01 0.00 0.00 27 6 -0.12 -0.01 -0.03 0.00 -0.00 0.00 -0.01 -0.00 -0.00 28 6 0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 0.03 30 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.01 -0.03 31 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 0.09 0.05 0.00 -0.00 -0.00 33 1 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.09 -0.00 -0.10 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.07 -0.01 0.02 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.13 0.01 -0.18 -0.00 -0.00 -0.00 37 1 -0.03 -0.00 0.00 0.01 0.01 -0.04 -0.01 -0.00 -0.01 38 1 -0.62 -0.07 -0.15 0.01 0.00 -0.01 -0.01 0.00 -0.01 39 1 0.72 0.07 0.18 -0.01 -0.00 -0.00 0.02 -0.00 0.00 40 1 0.03 0.00 0.01 -0.01 0.00 0.00 -0.62 -0.06 -0.16 41 1 -0.03 -0.00 -0.01 0.01 -0.00 0.00 0.72 0.06 0.18 42 1 0.00 -0.00 0.00 0.19 -0.06 0.35 -0.00 0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.35 -0.27 -0.32 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1036.7603 1040.8463 1049.3963 Red. masses -- 3.4919 2.8925 3.5857 Frc consts -- 2.2114 1.8463 2.3265 IR Inten -- 474.0088 6.5804 58.1727 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 9 0.04 0.03 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.05 0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.14 -0.00 5 1 -0.02 0.11 0.16 -0.00 0.03 0.01 -0.11 0.42 0.02 6 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.02 7 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.25 -0.06 8 7 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 -0.01 9 7 -0.00 0.03 0.01 -0.01 -0.03 0.02 -0.01 0.05 0.02 10 7 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 12 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.14 -0.02 13 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.03 0.08 14 6 0.03 0.01 -0.09 0.01 0.00 -0.03 0.18 0.13 -0.12 15 6 0.06 -0.15 0.08 0.00 -0.01 0.01 -0.03 0.03 0.01 16 6 -0.08 0.24 -0.09 -0.00 0.01 -0.00 0.01 -0.04 -0.01 17 6 -0.06 0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.00 18 6 0.05 -0.22 0.05 0.00 -0.01 0.00 -0.01 0.03 0.00 19 6 -0.02 0.10 -0.04 -0.00 0.01 -0.00 0.00 -0.03 0.00 20 6 -0.05 -0.10 -0.03 -0.00 -0.01 -0.00 0.02 0.03 0.00 21 6 -0.03 0.03 0.04 -0.00 0.00 0.00 -0.04 0.04 0.02 22 6 0.00 -0.04 0.00 -0.00 -0.00 0.01 0.01 -0.05 0.01 23 6 -0.01 -0.04 0.03 -0.00 0.04 0.00 0.00 -0.02 -0.01 24 6 0.00 0.02 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.01 -0.01 -0.03 -0.00 0.00 0.01 26 6 0.00 -0.02 0.00 -0.01 0.20 -0.05 -0.00 -0.00 -0.00 27 6 -0.00 0.01 -0.00 -0.01 -0.18 0.09 0.00 0.01 -0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.00 0.00 0.00 29 6 0.00 -0.01 0.00 -0.01 0.20 -0.05 0.00 -0.01 -0.00 30 6 -0.00 0.01 -0.01 -0.00 -0.18 0.10 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 32 1 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.31 -0.14 33 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.23 -0.17 34 1 -0.16 0.26 -0.44 -0.01 0.01 -0.02 -0.04 -0.05 0.07 35 1 -0.09 -0.60 -0.09 0.00 -0.03 -0.01 0.09 0.13 -0.04 36 1 0.10 0.02 0.21 0.01 0.00 0.01 0.09 0.00 0.43 37 1 -0.03 -0.02 0.06 -0.01 0.07 0.04 0.01 -0.06 -0.07 38 1 -0.01 -0.02 0.04 0.06 0.25 -0.37 0.01 0.00 -0.01 39 1 -0.00 0.03 0.02 0.07 -0.43 -0.09 -0.00 0.01 -0.00 40 1 -0.01 -0.01 0.01 0.08 0.26 -0.34 -0.00 -0.01 0.00 41 1 -0.00 0.04 0.02 0.05 -0.46 -0.12 0.00 0.01 0.01 42 1 -0.04 0.00 0.04 -0.02 0.00 0.00 -0.09 -0.01 0.01 43 1 -0.08 -0.03 0.03 -0.01 0.00 0.02 -0.21 0.09 0.33 73 74 75 A A A Frequencies -- 1052.2917 1105.7276 1151.2555 Red. masses -- 3.7993 2.0382 1.3387 Frc consts -- 2.4787 1.4682 1.0454 IR Inten -- 67.8786 21.5248 10.9382 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.01 0.09 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 5 1 0.05 -0.22 -0.01 -0.01 0.07 0.01 0.00 -0.02 -0.00 6 7 -0.00 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 0.25 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.04 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.01 -0.06 -0.03 -0.01 -0.13 0.05 0.00 0.03 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.23 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 0.05 0.11 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 14 6 -0.14 -0.10 0.16 0.02 0.01 -0.05 -0.00 0.00 0.01 15 6 0.02 -0.03 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.06 -0.06 -0.04 -0.01 -0.02 0.02 0.00 0.00 -0.00 22 6 -0.01 0.07 -0.02 -0.02 0.05 0.06 0.00 -0.01 -0.02 23 6 -0.00 0.03 0.01 0.01 0.11 -0.05 0.00 -0.02 -0.01 24 6 0.00 -0.01 0.00 0.02 -0.07 -0.07 -0.00 -0.01 0.01 25 6 0.00 0.00 -0.00 0.04 -0.07 -0.13 -0.01 -0.03 0.05 26 6 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.02 0.02 -0.08 28 6 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 29 6 -0.00 0.01 0.00 -0.02 0.07 0.04 -0.02 0.04 0.05 30 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 32 1 -0.02 -0.28 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.36 -0.24 0.00 0.01 0.01 -0.00 -0.00 -0.00 34 1 0.02 0.05 -0.09 -0.00 -0.00 0.01 -0.01 0.00 -0.01 35 1 -0.09 -0.13 0.05 0.01 0.01 -0.01 -0.00 -0.01 -0.00 36 1 -0.09 -0.01 -0.52 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 -0.01 0.07 0.07 -0.16 0.60 0.57 0.00 -0.03 -0.03 38 1 -0.00 0.00 0.01 -0.09 -0.08 0.32 -0.08 0.02 0.34 39 1 0.00 -0.01 -0.01 -0.00 -0.03 0.03 0.11 -0.28 -0.33 40 1 0.00 0.01 -0.00 -0.06 0.04 0.23 -0.12 -0.03 0.49 41 1 -0.00 -0.02 -0.01 -0.01 0.14 0.02 0.14 -0.44 -0.41 42 1 0.26 0.03 0.16 -0.02 -0.00 -0.02 0.00 -0.00 0.00 43 1 -0.10 -0.11 -0.06 -0.03 0.01 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1181.7186 1186.4214 1205.2765 Red. masses -- 1.7720 1.8528 1.7793 Frc consts -- 1.4579 1.5366 1.5229 IR Inten -- 31.7804 32.1145 145.2396 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.04 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 5 1 0.04 -0.14 -0.02 0.00 -0.01 0.00 -0.01 0.06 -0.03 6 7 0.00 0.00 0.02 -0.00 -0.11 -0.02 -0.00 0.00 0.00 7 7 0.00 -0.03 0.02 0.00 0.01 -0.02 -0.00 0.00 -0.00 8 7 0.00 0.10 -0.05 0.00 -0.02 -0.06 0.00 -0.01 0.01 9 7 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.03 0.01 0.18 -0.08 0.00 -0.00 -0.00 12 6 -0.00 -0.11 -0.02 -0.01 -0.12 0.07 0.00 0.01 0.00 13 6 0.01 0.03 0.02 -0.00 0.00 0.04 0.00 -0.01 -0.00 14 6 0.02 -0.11 -0.11 0.00 0.01 -0.00 0.00 0.02 0.01 15 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 16 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.04 0.01 17 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.06 -0.07 -0.07 18 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.02 0.03 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 -0.04 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.08 -0.11 21 6 -0.01 0.06 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 22 6 0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.01 0.07 0.07 0.01 0.65 0.17 0.00 -0.01 -0.01 33 1 0.00 -0.23 -0.23 -0.04 0.18 0.65 -0.00 0.02 0.01 34 1 0.09 -0.01 0.17 -0.01 -0.00 -0.01 0.27 0.03 0.41 35 1 0.04 0.10 0.02 0.01 0.02 0.01 0.29 0.68 0.30 36 1 -0.03 0.04 0.31 -0.00 -0.00 0.00 0.05 0.02 -0.17 37 1 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 38 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.05 39 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.03 40 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 0.01 -0.02 41 1 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 42 1 -0.38 0.04 0.54 -0.05 0.01 0.08 0.01 0.00 -0.06 43 1 0.30 -0.05 -0.34 -0.02 0.02 0.08 -0.05 -0.02 0.03 79 80 81 A A A Frequencies -- 1213.5802 1219.6674 1244.9873 Red. masses -- 1.2130 1.4201 3.4815 Frc consts -- 1.0525 1.2446 3.1794 IR Inten -- 3.4420 11.8698 31.3783 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 2 9 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 5 1 -0.00 0.00 0.00 -0.02 0.17 -0.07 -0.00 0.02 0.00 6 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 8 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 10 7 -0.01 0.01 0.03 -0.00 0.00 0.00 0.03 -0.04 -0.11 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 14 6 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.02 -0.03 15 6 0.00 -0.00 0.00 -0.08 -0.02 -0.08 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.01 0.04 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.01 -0.00 18 6 0.00 -0.00 0.00 -0.03 0.03 -0.04 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.05 0.04 0.04 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 0.02 -0.09 0.04 0.01 0.01 0.00 21 6 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 22 6 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.03 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.02 0.00 25 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.09 26 6 0.01 0.02 -0.04 0.00 0.00 -0.00 0.03 -0.11 -0.09 27 6 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.03 0.02 0.10 28 6 0.02 -0.03 -0.08 0.00 -0.00 -0.00 -0.09 0.13 0.32 29 6 -0.01 -0.03 0.03 -0.00 0.00 0.00 -0.03 0.04 0.09 30 6 0.00 -0.04 0.01 0.00 -0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.05 32 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.09 -0.05 33 1 -0.00 -0.00 -0.00 -0.00 0.03 0.04 -0.01 0.06 0.11 34 1 0.00 0.00 0.01 0.43 0.03 0.65 -0.01 -0.00 -0.01 35 1 0.02 0.05 0.02 -0.25 -0.46 -0.19 0.02 0.03 0.00 36 1 0.00 -0.00 0.01 0.01 0.02 -0.03 0.02 0.02 -0.06 37 1 -0.01 0.05 0.07 0.01 -0.01 -0.02 0.07 -0.19 -0.25 38 1 0.09 0.08 -0.40 0.00 0.00 -0.00 0.13 -0.06 -0.51 39 1 -0.15 0.50 0.38 -0.01 0.02 0.01 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.48 -0.01 -0.00 0.03 0.00 0.08 -0.04 41 1 0.07 -0.30 -0.18 0.00 -0.01 -0.01 0.14 -0.37 -0.43 42 1 -0.00 0.00 0.00 0.04 -0.01 -0.04 0.02 0.00 0.00 43 1 -0.00 -0.00 0.00 -0.02 0.00 0.04 -0.04 -0.01 0.04 82 83 84 A A A Frequencies -- 1249.6224 1254.4735 1274.8185 Red. masses -- 1.5523 1.8270 4.1862 Frc consts -- 1.4282 1.6940 4.0084 IR Inten -- 5.9198 34.9351 142.9545 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.06 -0.07 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.04 0.04 4 8 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.00 5 1 0.01 -0.03 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 6 7 0.01 0.09 -0.06 0.00 0.04 -0.02 0.00 0.04 -0.00 7 7 -0.01 0.00 0.08 -0.00 -0.01 0.04 -0.00 -0.04 0.05 8 7 0.01 -0.04 -0.07 0.01 0.00 -0.04 0.02 0.08 -0.08 9 7 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.01 0.00 10 7 -0.00 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 0.00 -0.03 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 0.01 12 6 -0.00 -0.03 0.00 -0.00 -0.03 -0.00 -0.00 -0.07 -0.02 13 6 -0.00 0.04 0.04 -0.01 0.00 0.02 -0.01 -0.05 0.04 14 6 0.00 -0.06 -0.03 0.00 0.02 0.03 0.02 0.19 0.06 15 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.08 0.05 -0.08 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.05 0.05 17 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.12 0.15 0.14 18 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 0.04 0.09 19 6 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.12 0.01 20 6 0.01 0.02 0.01 0.00 -0.01 0.00 -0.17 -0.10 -0.16 21 6 -0.00 0.03 0.01 -0.00 -0.03 -0.00 0.01 -0.04 -0.02 22 6 -0.00 -0.03 0.01 0.01 0.05 -0.04 -0.01 -0.01 0.02 23 6 -0.01 0.02 0.02 0.03 -0.08 -0.09 -0.00 0.00 0.02 24 6 -0.00 0.01 0.01 0.01 -0.03 -0.05 -0.00 0.02 0.01 25 6 0.01 -0.02 -0.04 -0.04 0.07 0.15 0.01 -0.00 -0.03 26 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 27 6 0.00 -0.01 0.00 0.01 0.02 -0.03 -0.00 -0.00 0.01 28 6 0.01 -0.02 -0.05 -0.02 0.02 0.06 -0.00 0.00 0.01 29 6 -0.00 0.01 -0.00 0.01 -0.05 -0.02 -0.00 0.01 0.01 30 6 -0.00 -0.01 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.01 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 0.01 -0.54 -0.31 0.00 -0.23 -0.12 -0.00 -0.16 -0.06 33 1 -0.03 0.29 0.61 -0.01 0.10 0.24 0.00 0.00 0.12 34 1 -0.01 -0.01 -0.01 0.04 0.00 0.05 -0.09 0.07 -0.14 35 1 0.02 0.05 0.01 -0.01 0.01 0.01 -0.05 -0.37 -0.05 36 1 0.01 0.03 -0.02 -0.06 -0.06 0.23 0.10 0.01 -0.42 37 1 0.04 -0.11 -0.15 -0.14 0.39 0.53 0.01 -0.04 -0.04 38 1 -0.03 -0.01 0.13 0.06 0.04 -0.28 -0.00 -0.01 0.02 39 1 -0.01 0.01 0.01 0.03 -0.04 -0.08 -0.01 0.02 0.03 40 1 -0.03 -0.01 0.10 0.08 -0.00 -0.31 -0.01 0.00 0.04 41 1 -0.03 0.10 0.08 0.05 -0.20 -0.14 0.00 -0.01 -0.01 42 1 0.04 0.02 0.07 -0.05 0.01 0.07 -0.39 0.02 0.24 43 1 -0.08 -0.03 0.05 0.06 -0.00 -0.05 0.29 0.04 -0.16 85 86 87 A A A Frequencies -- 1283.4996 1298.7478 1311.0973 Red. masses -- 3.9892 2.4365 1.8515 Frc consts -- 3.8719 2.4214 1.8752 IR Inten -- 59.8803 191.8267 19.7022 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 2 9 0.03 0.03 0.04 -0.03 -0.02 -0.03 -0.02 -0.02 -0.02 3 9 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 -0.05 -0.00 0.07 0.01 0.01 -0.05 0.04 0.00 5 1 -0.02 0.03 -0.02 -0.10 0.83 0.05 0.09 -0.61 -0.04 6 7 0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.01 7 7 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 8 7 0.02 0.07 -0.06 -0.01 -0.03 0.02 -0.01 -0.06 0.06 9 7 0.02 -0.14 -0.07 0.01 -0.07 -0.03 0.00 -0.02 -0.01 10 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 12 6 -0.00 -0.05 -0.02 0.00 0.02 0.01 0.00 0.04 0.01 13 6 -0.02 -0.04 0.03 0.04 0.01 -0.00 -0.00 0.03 -0.04 14 6 -0.01 0.18 0.05 -0.10 -0.16 -0.08 0.12 -0.07 0.01 15 6 0.04 -0.02 0.04 -0.04 -0.01 -0.04 -0.04 0.00 -0.04 16 6 -0.03 -0.01 -0.03 0.04 0.01 0.05 0.01 0.02 0.01 17 6 -0.06 -0.07 -0.07 0.05 0.07 0.05 0.03 0.05 0.04 18 6 -0.03 -0.01 -0.03 0.02 -0.01 0.02 0.03 0.01 0.04 19 6 0.00 0.06 -0.00 -0.00 -0.05 -0.00 -0.01 -0.04 -0.01 20 6 0.05 -0.02 0.05 -0.04 0.04 -0.05 -0.06 -0.02 -0.06 21 6 -0.02 -0.17 0.02 -0.02 0.01 0.09 -0.01 -0.03 -0.02 22 6 0.01 0.29 -0.01 -0.01 0.08 0.02 0.01 0.09 -0.02 23 6 -0.02 -0.01 0.08 -0.00 -0.05 0.00 -0.00 0.01 0.02 24 6 0.00 0.11 -0.01 0.02 0.09 -0.06 -0.00 0.00 0.01 25 6 0.01 0.05 -0.06 -0.01 0.07 0.01 0.00 0.00 -0.02 26 6 -0.01 -0.01 0.03 -0.00 -0.01 0.02 -0.00 -0.00 0.00 27 6 0.00 -0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 28 6 0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 -0.02 0.01 -0.00 0.00 0.00 30 6 0.00 -0.03 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.06 -0.00 0.00 0.04 0.01 0.00 -0.01 -0.04 33 1 0.01 -0.03 0.02 -0.01 0.01 -0.01 -0.00 0.04 0.00 34 1 0.08 -0.02 0.11 -0.05 0.01 -0.05 0.04 0.02 0.05 35 1 -0.02 0.06 0.00 0.04 0.05 0.07 0.02 -0.06 0.01 36 1 -0.13 -0.22 0.40 -0.02 -0.01 0.22 -0.16 -0.10 0.64 37 1 0.08 -0.32 -0.32 0.00 -0.07 -0.01 0.02 -0.06 -0.07 38 1 -0.06 -0.06 0.29 -0.04 -0.04 0.17 -0.01 -0.01 0.03 39 1 -0.01 0.00 0.02 -0.00 0.02 0.01 -0.00 0.00 0.01 40 1 -0.00 -0.01 0.02 0.03 -0.01 -0.11 -0.00 0.00 0.02 41 1 0.01 -0.08 -0.03 0.04 -0.16 -0.09 -0.00 0.00 0.01 42 1 -0.23 -0.00 0.13 0.11 0.01 -0.10 0.07 0.01 -0.01 43 1 0.27 0.06 -0.15 -0.03 -0.04 0.01 -0.25 -0.07 0.09 88 89 90 A A A Frequencies -- 1333.2402 1336.1003 1349.2087 Red. masses -- 1.6837 2.2016 2.5546 Frc consts -- 1.7633 2.3156 2.7399 IR Inten -- 45.4373 5.6714 17.4603 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.03 0.02 0.00 0.01 0.00 -0.00 -0.02 0.01 0.01 5 1 0.05 -0.33 -0.01 -0.02 0.12 -0.00 0.03 -0.22 -0.01 6 7 0.00 0.06 -0.00 0.00 0.13 -0.01 -0.00 -0.05 0.01 7 7 0.00 -0.00 -0.05 0.01 -0.02 -0.11 -0.00 -0.00 0.04 8 7 -0.00 -0.00 -0.04 0.00 0.01 -0.11 -0.01 0.01 0.02 9 7 -0.00 -0.03 0.01 0.01 0.01 -0.04 0.03 -0.05 -0.10 10 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 11 6 -0.01 -0.06 0.06 -0.01 -0.14 0.14 0.00 0.04 -0.04 12 6 -0.00 -0.01 0.01 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 0.00 0.00 0.03 -0.01 0.02 0.02 0.00 -0.03 14 6 0.07 -0.00 -0.03 -0.02 -0.03 0.02 0.06 0.00 -0.07 15 6 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 16 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.02 17 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 18 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 20 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 21 6 -0.02 0.02 0.04 0.00 -0.01 -0.00 -0.03 0.01 0.09 22 6 -0.02 -0.03 0.06 0.00 0.04 -0.00 -0.04 0.02 0.14 23 6 0.01 -0.04 -0.02 -0.00 0.03 0.01 0.00 -0.03 -0.01 24 6 0.01 0.06 -0.05 -0.01 -0.05 0.02 0.02 0.02 -0.06 25 6 -0.00 0.11 -0.03 -0.00 -0.06 0.03 -0.02 0.07 0.04 26 6 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.02 -0.04 0.10 27 6 0.01 -0.03 -0.02 -0.00 0.02 0.01 0.01 -0.04 -0.02 28 6 0.00 -0.03 -0.00 -0.00 0.04 -0.01 0.00 0.17 -0.07 29 6 -0.01 -0.02 0.03 0.00 0.00 -0.02 -0.00 -0.05 0.03 30 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.01 -0.07 -0.03 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 -0.00 0.17 0.21 -0.01 0.34 0.43 0.01 -0.09 -0.13 33 1 -0.00 0.02 0.05 -0.01 0.05 0.16 0.01 -0.03 -0.10 34 1 0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 35 1 -0.02 -0.04 -0.03 0.01 0.01 0.01 -0.01 -0.04 -0.04 36 1 0.10 0.07 -0.35 -0.05 -0.03 0.18 0.12 0.07 -0.40 37 1 -0.00 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 0.03 38 1 -0.09 -0.07 0.39 0.08 0.06 -0.32 0.09 0.04 -0.38 39 1 -0.06 0.21 0.16 0.06 -0.19 -0.15 0.10 -0.36 -0.27 40 1 0.08 0.04 -0.34 -0.06 -0.04 0.26 -0.08 -0.11 0.33 41 1 0.08 -0.30 -0.21 -0.06 0.22 0.16 -0.05 0.15 0.15 42 1 -0.03 0.01 0.04 -0.06 0.02 0.01 -0.10 0.02 0.07 43 1 -0.22 0.01 0.24 -0.26 0.02 0.35 -0.16 -0.01 0.12 91 92 93 A A A Frequencies -- 1363.2323 1373.1515 1383.8138 Red. masses -- 2.3623 3.9218 6.0044 Frc consts -- 2.5866 4.3569 6.7745 IR Inten -- 138.7249 13.7633 5.8693 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 4 8 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.03 0.01 -0.00 5 1 -0.01 0.09 -0.01 -0.01 0.08 -0.00 0.04 -0.30 -0.04 6 7 -0.01 -0.06 0.06 -0.01 -0.05 0.07 0.00 0.00 -0.01 7 7 -0.01 -0.04 0.08 -0.01 -0.05 0.07 0.00 0.01 0.00 8 7 -0.02 0.08 -0.06 -0.00 0.09 -0.09 0.01 -0.00 0.00 9 7 0.03 0.01 -0.11 -0.06 0.02 0.20 0.00 -0.04 -0.01 10 7 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 11 6 0.01 0.06 -0.04 0.00 0.04 -0.02 -0.00 -0.01 -0.00 12 6 0.00 0.00 -0.05 0.01 -0.00 -0.07 -0.00 -0.01 0.01 13 6 0.10 -0.02 -0.05 0.08 -0.03 -0.03 -0.05 -0.00 0.02 14 6 -0.01 -0.01 0.01 -0.03 -0.00 0.11 0.06 0.06 -0.04 15 6 0.00 -0.01 -0.00 -0.00 -0.06 -0.00 0.00 -0.26 0.03 16 6 0.00 -0.00 0.00 0.02 -0.02 0.03 0.07 -0.10 0.09 17 6 -0.01 0.00 -0.00 -0.03 0.07 -0.04 -0.12 0.32 -0.14 18 6 -0.00 -0.00 0.00 -0.01 -0.05 -0.01 0.00 -0.18 -0.00 19 6 0.00 0.00 0.00 0.02 -0.00 0.03 0.08 -0.06 0.09 20 6 -0.00 0.01 -0.00 0.00 0.07 -0.01 -0.02 0.32 -0.07 21 6 -0.01 -0.00 0.02 0.03 0.00 -0.10 -0.02 -0.02 0.06 22 6 -0.02 0.04 0.07 0.05 -0.07 -0.17 -0.01 0.02 0.02 23 6 -0.00 0.04 0.02 0.01 -0.04 -0.03 -0.00 -0.03 0.01 24 6 -0.01 -0.09 0.02 -0.00 0.08 0.01 0.01 0.07 -0.05 25 6 -0.00 -0.07 0.04 0.01 0.11 -0.09 -0.01 -0.09 0.05 26 6 0.01 0.03 -0.04 -0.01 -0.04 0.04 0.01 0.01 -0.04 27 6 -0.00 0.05 -0.00 0.01 -0.08 -0.00 -0.02 0.07 0.04 28 6 0.00 -0.12 0.04 -0.00 0.15 -0.04 0.00 -0.07 0.02 29 6 0.01 0.03 -0.04 -0.02 -0.03 0.07 0.02 0.01 -0.08 30 6 -0.01 0.06 0.03 0.02 -0.08 -0.04 -0.01 0.05 0.03 31 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 32 1 0.01 -0.13 -0.15 0.01 -0.10 -0.09 -0.00 0.02 0.01 33 1 0.00 -0.04 -0.16 0.00 -0.03 -0.14 0.01 -0.02 -0.02 34 1 0.00 -0.00 -0.00 0.05 -0.03 0.05 0.26 -0.11 0.34 35 1 0.00 -0.01 -0.01 0.00 0.02 0.04 0.04 -0.11 0.03 36 1 0.00 -0.00 0.01 -0.05 -0.03 0.21 0.12 0.02 -0.32 37 1 0.02 -0.03 -0.09 -0.04 0.07 0.13 0.01 -0.05 -0.01 38 1 -0.01 0.02 0.03 -0.02 -0.05 0.09 0.02 0.02 -0.10 39 1 -0.03 0.14 0.06 -0.00 -0.06 0.03 0.03 -0.10 -0.09 40 1 0.05 0.05 -0.19 -0.03 -0.04 0.14 -0.02 -0.01 0.09 41 1 0.02 -0.04 -0.06 -0.01 0.00 0.03 -0.01 0.04 0.03 42 1 -0.34 0.07 0.10 -0.20 0.05 -0.00 0.14 -0.04 -0.03 43 1 -0.53 -0.02 0.55 -0.48 0.02 0.56 0.20 0.06 -0.15 94 95 96 A A A Frequencies -- 1391.5013 1398.7589 1433.0143 Red. masses -- 5.3349 2.2242 4.0923 Frc consts -- 6.0861 2.5640 4.9513 IR Inten -- 276.0381 17.3235 67.6744 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.03 -0.00 0.03 3 9 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 4 8 -0.01 0.02 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 5 1 0.03 -0.17 0.01 0.02 -0.13 -0.01 -0.01 0.12 -0.02 6 7 -0.01 -0.03 0.06 -0.01 -0.04 0.10 -0.00 -0.01 0.01 7 7 -0.00 -0.02 0.04 -0.00 -0.04 0.05 -0.00 -0.00 -0.00 8 7 0.01 0.04 -0.09 0.03 0.08 -0.15 0.00 -0.01 -0.02 9 7 -0.04 -0.11 0.15 0.01 0.02 -0.05 -0.00 0.01 0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.02 -0.00 -0.00 0.02 0.01 -0.00 0.01 0.01 12 6 0.00 0.02 -0.04 0.00 0.00 -0.06 0.00 0.01 -0.01 13 6 -0.02 0.00 0.04 -0.11 -0.01 0.14 0.00 0.02 0.02 14 6 0.05 -0.05 -0.02 0.03 -0.04 -0.04 -0.05 -0.04 -0.02 15 6 -0.00 0.11 -0.01 -0.02 -0.02 -0.01 0.17 0.09 0.18 16 6 -0.04 0.01 -0.05 0.01 0.02 0.00 -0.11 -0.12 -0.13 17 6 0.04 -0.09 0.05 0.02 0.01 0.02 -0.10 0.01 -0.11 18 6 0.00 0.06 0.00 0.00 -0.00 0.01 0.15 0.19 0.17 19 6 -0.02 -0.00 -0.03 -0.01 0.00 -0.01 -0.07 -0.14 -0.07 20 6 0.01 -0.09 0.03 -0.00 -0.00 -0.00 -0.08 0.06 -0.10 21 6 -0.03 -0.01 0.07 0.00 0.01 0.01 0.00 0.00 0.01 22 6 0.03 0.00 -0.09 -0.01 0.01 0.03 0.01 0.00 -0.03 23 6 -0.00 -0.13 0.01 -0.00 0.03 0.00 -0.00 0.01 0.00 24 6 0.03 0.31 -0.14 -0.01 -0.07 0.02 -0.00 -0.02 0.01 25 6 -0.01 -0.16 0.07 -0.00 0.02 -0.01 0.00 0.00 -0.00 26 6 0.03 -0.00 -0.11 -0.01 0.00 0.02 -0.00 0.00 0.01 27 6 -0.04 0.14 0.12 0.01 -0.02 -0.03 0.00 -0.01 -0.01 28 6 -0.00 -0.09 0.04 0.00 0.01 -0.01 -0.00 0.00 0.00 29 6 0.04 0.02 -0.18 -0.01 -0.00 0.03 -0.00 0.00 0.01 30 6 -0.03 0.07 0.07 0.00 -0.01 -0.01 0.00 -0.00 -0.01 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.00 0.00 33 1 0.01 -0.02 -0.13 0.01 -0.05 -0.17 -0.00 0.01 -0.01 34 1 -0.05 0.02 -0.06 0.01 0.02 0.02 0.24 -0.16 0.33 35 1 -0.04 0.00 -0.01 0.03 0.04 0.01 -0.08 -0.64 -0.24 36 1 0.05 0.02 -0.18 -0.03 -0.00 0.08 -0.02 -0.01 0.08 37 1 -0.02 -0.09 0.08 0.01 0.01 -0.03 0.00 0.01 -0.00 38 1 0.03 0.00 -0.14 -0.00 0.01 0.01 0.00 0.01 -0.00 39 1 0.09 -0.31 -0.23 -0.02 0.07 0.04 -0.01 0.03 0.02 40 1 -0.09 -0.07 0.37 0.02 0.02 -0.09 0.00 0.01 -0.02 41 1 -0.03 0.08 0.09 0.01 -0.01 -0.02 -0.00 0.01 0.00 42 1 0.24 -0.02 -0.21 0.67 -0.10 -0.54 0.01 0.04 -0.13 43 1 -0.13 0.05 0.21 0.20 0.16 0.04 -0.05 -0.10 -0.05 97 98 99 A A A Frequencies -- 1439.1620 1471.7040 1474.6791 Red. masses -- 4.4276 3.3908 1.3400 Frc consts -- 5.4030 4.3270 1.7170 IR Inten -- 10.8988 18.3839 54.4322 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 6 7 0.02 0.07 -0.20 -0.00 0.00 0.00 0.00 0.01 -0.03 7 7 -0.01 0.09 0.19 0.00 -0.00 -0.00 0.00 -0.02 -0.01 8 7 0.01 0.15 -0.00 0.00 0.00 -0.00 -0.02 0.05 0.06 9 7 -0.00 0.00 0.01 0.02 0.04 -0.06 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.01 -0.19 -0.23 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 -0.02 -0.12 0.28 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 13 6 0.00 -0.04 -0.00 -0.00 0.00 0.02 -0.03 -0.04 -0.10 14 6 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.02 0.01 16 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.03 17 6 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.02 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.02 19 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.04 -0.01 -0.04 20 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 -0.00 -0.00 -0.00 0.02 0.02 -0.05 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 -0.02 -0.01 0.05 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.00 0.01 0.00 24 6 -0.00 0.00 0.00 -0.02 -0.10 0.08 0.00 -0.01 -0.00 25 6 0.00 0.00 -0.00 0.01 0.11 -0.06 -0.00 0.01 -0.00 26 6 0.00 -0.00 -0.00 0.05 -0.08 -0.18 0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.00 -0.05 0.03 0.18 -0.00 0.00 0.01 28 6 -0.00 0.00 -0.00 0.00 0.13 -0.05 0.00 0.01 -0.00 29 6 0.00 -0.00 -0.00 0.05 -0.09 -0.15 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.00 -0.05 0.05 0.18 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 32 1 0.01 0.36 0.05 -0.00 -0.00 0.00 0.00 -0.05 -0.03 33 1 0.01 -0.46 -0.29 -0.00 0.00 0.01 -0.01 -0.01 0.07 34 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.06 0.00 0.09 35 1 0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.03 0.01 0.01 36 1 -0.01 -0.01 0.03 -0.04 0.00 0.11 0.00 -0.00 0.01 37 1 -0.00 0.00 0.00 -0.01 0.05 0.01 0.00 0.00 -0.01 38 1 -0.00 -0.00 0.00 -0.09 -0.20 0.43 -0.00 -0.01 0.02 39 1 -0.00 -0.00 0.00 0.07 -0.38 -0.10 0.00 -0.02 -0.01 40 1 -0.00 -0.00 0.00 -0.07 -0.20 0.36 -0.00 -0.01 0.01 41 1 -0.00 0.00 0.00 0.07 -0.40 -0.14 0.00 -0.02 -0.01 42 1 0.09 0.02 -0.46 -0.02 0.03 -0.09 0.43 -0.26 0.44 43 1 -0.19 -0.08 0.13 -0.00 -0.07 -0.06 0.19 0.57 0.38 100 101 102 A A A Frequencies -- 1499.9044 1503.5219 1504.9219 Red. masses -- 3.9249 4.1583 3.1999 Frc consts -- 5.2024 5.5385 4.2699 IR Inten -- 211.4813 463.3078 32.1308 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 2 9 0.03 0.04 0.04 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 3 9 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 -0.01 0.05 0.00 -0.00 -0.01 0.00 -0.03 -0.01 6 7 0.00 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.03 -0.06 7 7 0.00 -0.01 -0.00 -0.00 0.04 0.04 0.01 -0.08 -0.10 8 7 -0.01 0.03 0.02 0.01 -0.09 -0.08 -0.01 0.20 0.19 9 7 0.02 -0.00 -0.05 0.04 0.02 -0.13 0.01 -0.00 -0.04 10 7 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.00 0.08 0.09 12 6 -0.00 -0.02 -0.00 -0.00 0.08 0.03 0.00 -0.17 -0.07 13 6 -0.02 -0.02 -0.03 0.00 0.02 0.01 0.01 -0.04 -0.01 14 6 -0.00 -0.04 -0.02 -0.00 0.01 0.00 0.02 -0.01 -0.01 15 6 -0.00 0.12 -0.01 0.01 -0.03 0.01 0.00 -0.00 0.00 16 6 0.11 -0.04 0.14 -0.05 0.00 -0.06 -0.02 -0.00 -0.03 17 6 -0.14 -0.11 -0.16 0.05 0.06 0.06 0.03 0.03 0.03 18 6 -0.05 0.04 -0.05 0.01 -0.03 0.01 0.00 -0.02 0.00 19 6 0.17 -0.02 0.19 -0.06 0.00 -0.07 -0.02 0.00 -0.03 20 6 -0.13 -0.04 -0.13 0.05 0.01 0.05 0.02 0.00 0.03 21 6 0.00 0.02 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 22 6 -0.01 0.01 0.04 -0.01 0.02 0.02 -0.01 -0.00 0.04 23 6 0.01 -0.08 -0.05 0.04 -0.17 -0.12 0.01 -0.06 -0.04 24 6 -0.03 0.08 0.10 -0.08 0.14 0.28 -0.02 0.06 0.07 25 6 0.00 -0.02 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.01 26 6 0.00 0.02 -0.02 0.02 0.04 -0.09 0.00 0.01 -0.02 27 6 0.00 -0.02 -0.01 0.01 -0.07 -0.00 0.00 -0.02 -0.01 28 6 -0.01 -0.01 0.04 -0.02 0.01 0.09 -0.01 -0.01 0.03 29 6 -0.00 0.03 -0.01 0.00 0.07 -0.04 0.00 0.03 -0.01 30 6 0.01 -0.04 -0.03 0.03 -0.10 -0.07 0.01 -0.03 -0.03 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 -0.03 -0.01 0.00 0.12 0.04 -0.01 -0.27 -0.09 33 1 -0.00 -0.01 0.03 0.01 0.01 -0.13 -0.03 -0.01 0.30 34 1 -0.34 -0.04 -0.48 0.13 -0.00 0.19 0.06 -0.00 0.09 35 1 -0.17 -0.23 -0.15 0.06 0.09 0.06 0.03 0.05 0.03 36 1 -0.03 0.00 0.14 0.02 0.01 -0.07 -0.01 0.01 0.02 37 1 -0.04 0.05 0.14 -0.10 0.16 0.36 -0.03 0.04 0.11 38 1 -0.02 0.01 0.06 -0.07 -0.01 0.24 -0.01 0.01 0.05 39 1 -0.03 0.10 0.09 -0.08 0.22 0.23 -0.02 0.08 0.07 40 1 -0.03 0.02 0.10 -0.08 0.03 0.29 -0.02 0.02 0.08 41 1 -0.03 0.11 0.08 -0.07 0.25 0.20 -0.02 0.09 0.07 42 1 0.27 -0.12 0.10 -0.06 -0.01 0.26 -0.02 0.09 -0.68 43 1 0.08 0.24 0.16 0.04 0.05 -0.00 -0.17 -0.27 -0.08 103 104 105 A A A Frequencies -- 1565.0602 1580.6320 1585.5318 Red. masses -- 5.2606 3.7456 9.0516 Frc consts -- 7.5919 5.5136 13.4068 IR Inten -- 79.0129 4.3748 746.4940 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 4 8 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 5 1 0.01 -0.06 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 6 7 0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 -0.01 7 7 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 8 7 -0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.01 9 7 -0.00 0.06 0.02 0.01 0.03 -0.04 0.00 0.04 -0.01 10 7 0.01 -0.01 -0.02 -0.01 0.01 0.03 -0.00 0.00 0.00 11 6 -0.00 0.03 0.03 -0.00 0.02 0.02 0.00 0.00 -0.00 12 6 -0.00 -0.01 0.02 -0.00 0.00 0.02 -0.00 -0.00 0.01 13 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 14 6 0.06 -0.01 -0.07 0.02 -0.00 -0.02 0.02 -0.05 -0.08 15 6 -0.05 -0.08 -0.05 -0.02 -0.05 -0.02 0.12 0.41 0.10 16 6 0.02 0.06 0.02 0.01 0.03 0.01 -0.06 -0.21 -0.05 17 6 0.01 -0.13 0.02 0.01 -0.07 0.01 -0.03 0.37 -0.05 18 6 0.00 0.09 0.01 0.00 0.05 0.01 -0.06 -0.32 -0.09 19 6 0.02 -0.03 0.03 0.01 -0.02 0.01 0.04 0.11 0.04 20 6 -0.01 0.08 -0.03 -0.00 0.05 -0.01 -0.02 -0.31 0.04 21 6 -0.11 -0.10 0.32 -0.04 -0.03 0.11 -0.07 -0.05 0.19 22 6 0.10 0.09 -0.31 0.03 0.03 -0.11 0.06 0.06 -0.18 23 6 -0.01 0.07 0.03 0.01 -0.06 -0.04 -0.01 0.04 0.03 24 6 -0.01 -0.15 0.02 -0.06 0.05 0.20 -0.02 -0.09 0.06 25 6 -0.02 0.04 0.09 0.06 -0.10 -0.19 0.01 -0.03 -0.02 26 6 0.02 0.04 -0.10 -0.02 -0.05 0.08 0.00 0.00 -0.02 27 6 0.01 -0.10 -0.02 -0.03 0.11 0.06 -0.01 -0.00 0.02 28 6 -0.02 0.08 0.07 0.04 -0.03 -0.16 0.01 0.03 -0.05 29 6 0.01 0.01 -0.06 -0.03 -0.06 0.16 -0.01 -0.03 0.05 30 6 0.01 -0.05 -0.01 -0.02 0.13 0.03 -0.01 0.04 0.01 31 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.08 -0.03 0.00 -0.05 -0.02 0.00 -0.01 -0.01 33 1 0.00 -0.03 -0.01 0.00 -0.03 -0.03 -0.00 -0.01 -0.00 34 1 -0.05 0.07 -0.09 -0.01 0.04 -0.03 0.05 -0.23 0.13 35 1 -0.05 -0.06 -0.07 -0.02 -0.03 -0.04 0.06 0.22 0.24 36 1 0.17 -0.03 -0.49 0.06 -0.01 -0.16 0.06 -0.00 -0.20 37 1 0.01 0.03 -0.03 -0.04 0.09 0.18 -0.00 0.02 0.01 38 1 -0.08 -0.02 0.34 0.10 0.01 -0.40 0.00 -0.00 -0.01 39 1 -0.07 0.16 0.20 0.09 -0.28 -0.25 0.01 -0.06 -0.02 40 1 -0.06 -0.03 0.24 0.11 0.02 -0.43 0.03 -0.01 -0.10 41 1 -0.05 0.13 0.14 0.10 -0.26 -0.28 0.03 -0.07 -0.07 42 1 -0.05 0.02 -0.04 -0.02 0.01 -0.01 0.09 -0.03 0.01 43 1 -0.07 -0.04 0.02 -0.03 -0.02 0.01 -0.02 0.05 0.06 106 107 108 A A A Frequencies -- 1594.8141 1639.8778 1666.9299 Red. masses -- 4.5831 7.1760 8.3725 Frc consts -- 6.8680 11.3699 13.7069 IR Inten -- 78.7775 0.7577 199.7556 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 6 7 0.01 -0.06 -0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.12 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.01 -0.02 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.01 0.00 -0.00 0.03 0.01 0.00 0.00 -0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 11 6 -0.01 0.23 0.21 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.02 0.08 0.33 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.02 0.01 -0.02 15 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.13 -0.01 -0.13 16 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.26 -0.05 0.32 17 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.20 0.13 -0.25 18 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.16 0.09 0.18 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.28 0.02 -0.31 20 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.17 -0.17 0.20 21 6 0.01 0.01 -0.04 -0.02 -0.01 0.04 -0.01 -0.00 0.03 22 6 -0.01 -0.01 0.03 0.02 0.00 -0.06 0.01 0.00 -0.02 23 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.00 -0.02 -0.01 -0.09 0.05 -0.00 0.01 0.01 25 6 -0.00 0.01 0.01 0.01 0.37 -0.16 0.00 -0.00 -0.01 26 6 -0.00 0.00 -0.00 -0.03 -0.19 0.17 -0.00 -0.00 0.01 27 6 0.00 -0.00 -0.00 -0.04 0.27 0.04 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.01 0.01 -0.34 0.10 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.01 0.02 0.16 -0.15 0.00 0.00 -0.01 30 6 0.00 -0.01 -0.00 0.03 -0.25 -0.02 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 32 1 0.00 -0.55 -0.21 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.35 -0.45 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.30 -0.05 -0.39 35 1 0.01 0.00 0.01 -0.00 0.01 0.00 0.03 -0.27 0.04 36 1 -0.02 -0.00 0.05 0.02 -0.00 -0.06 0.01 0.01 -0.10 37 1 0.00 -0.01 -0.01 -0.01 0.06 0.04 -0.00 0.01 0.01 38 1 -0.00 -0.00 0.01 0.09 -0.14 -0.33 0.00 0.00 -0.01 39 1 -0.00 0.01 0.01 0.10 -0.18 -0.33 -0.00 0.01 0.00 40 1 -0.01 0.00 0.02 -0.07 0.12 0.23 -0.00 -0.00 0.01 41 1 -0.00 0.01 0.01 -0.07 0.08 0.25 0.00 -0.00 -0.00 42 1 0.01 -0.02 0.06 -0.00 0.00 -0.00 -0.06 0.02 -0.02 43 1 -0.02 0.05 0.11 -0.00 -0.00 0.00 0.00 -0.03 -0.02 109 110 111 A A A Frequencies -- 1692.6590 2385.1443 3135.9021 Red. masses -- 6.1072 12.6802 1.0662 Frc consts -- 10.3094 42.5016 6.1777 IR Inten -- 28.6954 106.7398 7.3940 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.01 -0.01 -0.02 0.16 -0.20 -0.52 -0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.02 0.05 14 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.06 -0.06 -0.20 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 0.00 -0.00 27 6 0.08 -0.17 -0.23 0.00 -0.01 -0.01 0.00 0.00 -0.00 28 6 -0.05 0.05 0.17 0.03 -0.04 -0.10 -0.00 -0.00 -0.00 29 6 0.08 -0.03 -0.30 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 -0.08 0.17 0.24 -0.00 0.00 0.01 -0.00 0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.21 0.28 0.72 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.08 0.13 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.06 0.32 0.12 0.00 0.01 -0.00 -0.00 -0.00 0.00 40 1 -0.07 -0.14 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.06 -0.33 -0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 -0.36 -0.06 43 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.51 0.58 -0.52 112 113 114 A A A Frequencies -- 3199.5834 3237.4452 3242.0199 Red. masses -- 1.0890 1.1007 1.0887 Frc consts -- 6.5682 6.7968 6.7417 IR Inten -- 90.3867 0.8426 7.2362 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 -0.09 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.08 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.47 0.59 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.03 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.12 0.88 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.27 0.33 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 42 1 -0.00 -0.00 -0.00 0.24 0.88 0.16 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.20 0.22 -0.20 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3252.7051 3260.6248 3266.3442 Red. masses -- 1.0899 1.0959 1.0910 Frc consts -- 6.7939 6.8647 6.8577 IR Inten -- 1.5243 6.3843 2.9795 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 -0.00 -0.00 0.00 28 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 0.03 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.02 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 37 1 0.00 0.00 -0.00 0.01 0.03 -0.02 0.00 0.00 -0.00 38 1 0.01 -0.05 -0.01 0.06 -0.42 -0.05 -0.00 0.00 0.00 39 1 0.00 0.01 -0.02 -0.12 -0.56 0.69 0.00 0.00 -0.00 40 1 -0.11 0.86 0.12 0.01 -0.04 -0.01 -0.00 0.00 0.00 41 1 -0.07 -0.30 0.37 -0.01 -0.05 0.06 0.00 0.00 -0.01 42 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 118 119 120 A A A Frequencies -- 3267.7266 3271.0574 3306.0202 Red. masses -- 1.0955 1.0880 1.0971 Frc consts -- 6.8921 6.8591 7.0652 IR Inten -- 1.7723 12.8556 3.9913 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.08 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.01 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.48 0.86 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.11 0.06 34 1 0.00 0.01 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.01 0.00 0.02 0.99 0.11 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.01 0.05 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.06 -0.47 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.12 -0.54 0.67 0.00 0.01 -0.01 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 121 122 123 A A A Frequencies -- 3308.8385 3320.0661 3833.2437 Red. masses -- 1.0937 1.0997 1.0662 Frc consts -- 7.0550 7.1421 9.2300 IR Inten -- 13.8617 0.7199 34.1456 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.98 0.20 0.04 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.04 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.06 0.11 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.07 0.87 -0.46 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.17 0.80 -0.56 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5353.41673******************** X -0.20904 -0.61538 0.76000 Y 0.01581 0.77495 0.63183 Z 0.97778 -0.14409 0.15227 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01618 0.00281 0.00267 Rotational constants (GHZ): 0.33712 0.05845 0.05572 Zero-point vibrational energy 805369.3 (Joules/Mol) 192.48787 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.02 25.37 40.53 47.92 61.12 (Kelvin) 67.92 84.96 106.07 132.70 145.02 189.84 198.23 235.85 240.16 262.94 276.27 322.42 357.12 401.34 413.06 425.61 452.46 489.49 513.37 533.83 569.41 586.06 589.54 640.73 644.36 664.11 693.44 698.54 773.69 781.40 799.78 815.37 817.34 833.31 847.38 863.49 920.45 945.21 964.12 970.65 973.64 997.03 1005.69 1067.64 1079.00 1126.80 1136.54 1137.94 1177.02 1219.74 1227.70 1231.99 1258.74 1261.45 1265.12 1290.03 1308.30 1310.67 1348.62 1364.06 1404.58 1413.05 1440.14 1451.35 1491.67 1497.55 1509.85 1514.01 1590.90 1656.40 1700.23 1707.00 1734.12 1746.07 1754.83 1791.26 1797.93 1804.91 1834.18 1846.67 1868.61 1886.38 1918.24 1922.35 1941.21 1961.39 1975.66 1991.00 2002.06 2012.50 2061.79 2070.63 2117.45 2121.73 2158.03 2163.23 2165.25 2251.77 2274.18 2281.23 2294.58 2359.42 2398.34 2435.36 3431.69 4511.86 4603.49 4657.96 4664.54 4679.92 4691.31 4699.54 4701.53 4706.32 4756.63 4760.68 4776.83 5515.18 Zero-point correction= 0.306749 (Hartree/Particle) Thermal correction to Energy= 0.331681 Thermal correction to Enthalpy= 0.332625 Thermal correction to Gibbs Free Energy= 0.248033 Sum of electronic and zero-point Energies= -1756.482398 Sum of electronic and thermal Energies= -1756.457466 Sum of electronic and thermal Enthalpies= -1756.456522 Sum of electronic and thermal Free Energies= -1756.541114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 208.133 95.242 178.039 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.924 Vibrational 206.355 89.281 97.111 Vibration 1 0.593 1.986 7.258 Vibration 2 0.593 1.986 6.884 Vibration 3 0.593 1.984 5.954 Vibration 4 0.594 1.983 5.622 Vibration 5 0.595 1.980 5.140 Vibration 6 0.595 1.979 4.931 Vibration 7 0.596 1.974 4.489 Vibration 8 0.599 1.966 4.051 Vibration 9 0.602 1.955 3.612 Vibration 10 0.604 1.948 3.439 Vibration 11 0.612 1.921 2.918 Vibration 12 0.614 1.916 2.835 Vibration 13 0.623 1.887 2.504 Vibration 14 0.624 1.883 2.470 Vibration 15 0.630 1.863 2.300 Vibration 16 0.634 1.851 2.208 Vibration 17 0.649 1.804 1.926 Vibration 18 0.662 1.766 1.743 Vibration 19 0.679 1.712 1.540 Vibration 20 0.684 1.698 1.491 Vibration 21 0.690 1.682 1.440 Vibration 22 0.702 1.646 1.339 Vibration 23 0.720 1.595 1.211 Vibration 24 0.732 1.561 1.136 Vibration 25 0.743 1.532 1.076 Vibration 26 0.762 1.479 0.978 Vibration 27 0.772 1.454 0.936 Vibration 28 0.774 1.449 0.927 Vibration 29 0.805 1.371 0.810 Vibration 30 0.807 1.366 0.802 Vibration 31 0.819 1.335 0.762 Vibration 32 0.838 1.290 0.705 Vibration 33 0.842 1.282 0.695 Vibration 34 0.893 1.167 0.570 Vibration 35 0.898 1.155 0.559 Vibration 36 0.911 1.127 0.532 Vibration 37 0.923 1.103 0.511 Vibration 38 0.924 1.100 0.508 Vibration 39 0.936 1.076 0.487 Vibration 40 0.946 1.055 0.469 Vibration 41 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.818197-114 -114.087142 -262.695353 Total V=0 0.101731D+28 27.007454 62.186962 Vib (Bot) 0.919779-130 -130.036317 -299.419684 Vib (Bot) 1 0.141828D+02 1.151762 2.652031 Vib (Bot) 2 0.117493D+02 1.070013 2.463795 Vib (Bot) 3 0.735108D+01 0.866351 1.994847 Vib (Bot) 4 0.621502D+01 0.793443 1.826970 Vib (Bot) 5 0.486972D+01 0.687504 1.583036 Vib (Bot) 6 0.438049D+01 0.641523 1.477161 Vib (Bot) 7 0.349740D+01 0.543745 1.252019 Vib (Bot) 8 0.279607D+01 0.446548 1.028216 Vib (Bot) 9 0.222836D+01 0.347986 0.801268 Vib (Bot) 10 0.203573D+01 0.308721 0.710855 Vib (Bot) 11 0.154434D+01 0.188743 0.434596 Vib (Bot) 12 0.147673D+01 0.169301 0.389830 Vib (Bot) 13 0.123176D+01 0.090525 0.208443 Vib (Bot) 14 0.120851D+01 0.082249 0.189386 Vib (Bot) 15 0.109797D+01 0.040590 0.093461 Vib (Bot) 16 0.104154D+01 0.017676 0.040701 Vib (Bot) 17 0.881152D+00 -0.054949 -0.126526 Vib (Bot) 18 0.786982D+00 -0.104035 -0.239550 Vib (Bot) 19 0.689630D+00 -0.161384 -0.371600 Vib (Bot) 20 0.667166D+00 -0.175766 -0.404716 Vib (Bot) 21 0.644392D+00 -0.190850 -0.439449 Vib (Bot) 22 0.599725D+00 -0.222048 -0.511284 Vib (Bot) 23 0.545710D+00 -0.263038 -0.605667 Vib (Bot) 24 0.514777D+00 -0.288381 -0.664022 Vib (Bot) 25 0.490333D+00 -0.309509 -0.712670 Vib (Bot) 26 0.451757D+00 -0.345095 -0.794612 Vib (Bot) 27 0.435209D+00 -0.361302 -0.831929 Vib (Bot) 28 0.431861D+00 -0.364656 -0.839652 Vib (Bot) 29 0.386531D+00 -0.412815 -0.950543 Vib (Bot) 30 0.383577D+00 -0.416148 -0.958216 Vib (Bot) 31 0.368007D+00 -0.434144 -0.999654 Vib (Bot) 32 0.346425D+00 -0.460391 -1.060090 Vib (Bot) 33 0.342844D+00 -0.464904 -1.070480 Vib (Bot) 34 0.295258D+00 -0.529799 -1.219907 Vib (Bot) 35 0.290865D+00 -0.536309 -1.234898 Vib (Bot) 36 0.280719D+00 -0.551728 -1.270402 Vib (Bot) 37 0.272456D+00 -0.564703 -1.300278 Vib (Bot) 38 0.271437D+00 -0.566331 -1.304025 Vib (Bot) 39 0.263316D+00 -0.579523 -1.334401 Vib (Bot) 40 0.256406D+00 -0.591073 -1.360995 Vib (Bot) 41 0.248759D+00 -0.604220 -1.391269 Vib (V=0) 0.114362D+12 11.058280 25.462631 Vib (V=0) 1 0.146916D+02 1.167070 2.687277 Vib (V=0) 2 0.122600D+02 1.088489 2.506338 Vib (V=0) 3 0.786806D+01 0.895868 2.062812 Vib (V=0) 4 0.673510D+01 0.828344 1.907333 Vib (V=0) 5 0.539532D+01 0.732017 1.685532 Vib (V=0) 6 0.490894D+01 0.690987 1.591057 Vib (V=0) 7 0.403296D+01 0.605624 1.394500 Vib (V=0) 8 0.334043D+01 0.523802 1.206098 Vib (V=0) 9 0.278377D+01 0.444633 1.023806 Vib (V=0) 10 0.259624D+01 0.414344 0.954063 Vib (V=0) 11 0.212326D+01 0.327004 0.752954 Vib (V=0) 12 0.205908D+01 0.313673 0.722259 Vib (V=0) 13 0.182937D+01 0.262302 0.603972 Vib (V=0) 14 0.180786D+01 0.257164 0.592142 Vib (V=0) 15 0.170646D+01 0.232095 0.534418 Vib (V=0) 16 0.165534D+01 0.218887 0.504006 Vib (V=0) 17 0.151313D+01 0.179876 0.414179 Vib (V=0) 18 0.143238D+01 0.156060 0.359340 Vib (V=0) 19 0.135182D+01 0.130917 0.301448 Vib (V=0) 20 0.133373D+01 0.125069 0.287982 Vib (V=0) 21 0.131562D+01 0.119131 0.274310 Vib (V=0) 22 0.128081D+01 0.107486 0.247496 Vib (V=0) 23 0.124014D+01 0.093469 0.215220 Vib (V=0) 24 0.121763D+01 0.085516 0.196908 Vib (V=0) 25 0.120030D+01 0.079292 0.182575 Vib (V=0) 26 0.117386D+01 0.069615 0.160295 Vib (V=0) 27 0.116288D+01 0.065534 0.150898 Vib (V=0) 28 0.116068D+01 0.064714 0.149010 Vib (V=0) 29 0.113199D+01 0.053841 0.123974 Vib (V=0) 30 0.113018D+01 0.053149 0.122380 Vib (V=0) 31 0.112083D+01 0.049539 0.114069 Vib (V=0) 32 0.110828D+01 0.044651 0.102813 Vib (V=0) 33 0.110625D+01 0.043854 0.100978 Vib (V=0) 34 0.108067D+01 0.033693 0.077581 Vib (V=0) 35 0.107845D+01 0.032799 0.075523 Vib (V=0) 36 0.107341D+01 0.030767 0.070844 Vib (V=0) 37 0.106941D+01 0.029146 0.067111 Vib (V=0) 38 0.106893D+01 0.028948 0.066656 Vib (V=0) 39 0.106510D+01 0.027389 0.063066 Vib (V=0) 40 0.106191D+01 0.026088 0.060070 Vib (V=0) 41 0.105846D+01 0.024676 0.056818 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.261922D+08 7.418172 17.080973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000604 -0.000000079 -0.000000092 2 9 -0.000000673 0.000000984 0.000000267 3 9 0.000000546 -0.000000172 0.000000020 4 8 -0.000000740 -0.000000111 -0.000000143 5 1 -0.000000769 0.000000180 -0.000000054 6 7 -0.000001016 -0.000000586 -0.000000368 7 7 -0.000000286 -0.000000626 -0.000000253 8 7 -0.000000493 -0.000000620 -0.000000287 9 7 0.000000235 -0.000000021 0.000000068 10 7 0.000001502 0.000000309 0.000000337 11 6 -0.000000615 -0.000000564 -0.000000306 12 6 -0.000000941 -0.000000580 -0.000000351 13 6 -0.000000250 -0.000000616 -0.000000283 14 6 -0.000000297 -0.000000182 -0.000000102 15 6 -0.000000176 0.000000137 0.000000007 16 6 -0.000000477 0.000000441 0.000000088 17 6 -0.000000377 0.000000700 0.000000196 18 6 0.000000034 0.000000653 0.000000254 19 6 0.000000335 0.000000496 0.000000174 20 6 0.000000281 0.000000087 0.000000130 21 6 0.000000029 -0.000000137 -0.000000030 22 6 -0.000000076 -0.000000066 -0.000000020 23 6 -0.000000370 0.000000017 -0.000000053 24 6 0.000000094 0.000000045 -0.000000013 25 6 0.000000387 0.000000073 0.000000080 26 6 0.000000242 0.000000089 0.000000064 27 6 0.000000529 0.000000144 0.000000130 28 6 0.000000960 0.000000203 0.000000229 29 6 0.000001112 0.000000196 0.000000228 30 6 0.000000826 0.000000133 0.000000159 31 6 0.000001262 0.000000264 0.000000289 32 1 -0.000000555 -0.000000559 -0.000000290 33 1 -0.000001166 -0.000000598 -0.000000391 34 1 -0.000000815 0.000000441 0.000000037 35 1 0.000000144 0.000000963 0.000000368 36 1 0.000000368 -0.000000136 -0.000000001 37 1 -0.000000566 0.000000054 -0.000000082 38 1 -0.000000101 0.000000069 0.000000007 39 1 0.000000413 0.000000162 0.000000117 40 1 0.000001453 0.000000231 0.000000296 41 1 0.000000934 0.000000122 0.000000183 42 1 0.000000078 -0.000000713 -0.000000247 43 1 -0.000000402 -0.000000827 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001502 RMS 0.000000475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000068 RMS 0.000000010 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00095 0.00376 0.00488 0.00536 0.00600 Eigenvalues --- 0.00807 0.01176 0.01230 0.01486 0.01561 Eigenvalues --- 0.01581 0.01622 0.01756 0.01799 0.01859 Eigenvalues --- 0.01917 0.02016 0.02280 0.02347 0.02411 Eigenvalues --- 0.02429 0.02525 0.02618 0.02685 0.02718 Eigenvalues --- 0.02729 0.02853 0.03060 0.03272 0.03482 Eigenvalues --- 0.03772 0.04229 0.04268 0.04643 0.05417 Eigenvalues --- 0.05610 0.05800 0.06333 0.06416 0.07149 Eigenvalues --- 0.07298 0.07690 0.08165 0.09750 0.10590 Eigenvalues --- 0.10805 0.11157 0.11207 0.11402 0.11623 Eigenvalues --- 0.11919 0.12007 0.12146 0.12431 0.12741 Eigenvalues --- 0.14035 0.14721 0.15333 0.15462 0.16191 Eigenvalues --- 0.17632 0.17891 0.18162 0.18404 0.18947 Eigenvalues --- 0.19243 0.19540 0.20200 0.20971 0.21405 Eigenvalues --- 0.22759 0.23547 0.23608 0.24415 0.26346 Eigenvalues --- 0.26950 0.27718 0.28857 0.29844 0.30144 Eigenvalues --- 0.31572 0.32355 0.33545 0.34998 0.35124 Eigenvalues --- 0.35905 0.36034 0.36620 0.36913 0.37154 Eigenvalues --- 0.37291 0.37449 0.37585 0.37737 0.37944 Eigenvalues --- 0.38089 0.38416 0.38682 0.38836 0.39023 Eigenvalues --- 0.40483 0.41087 0.41719 0.42722 0.43803 Eigenvalues --- 0.44022 0.44155 0.44948 0.47200 0.47378 Eigenvalues --- 0.47580 0.47977 0.48737 0.50299 0.52243 Eigenvalues --- 0.52558 0.53026 0.53468 0.53833 0.55259 Eigenvalues --- 0.57528 0.63079 1.28210 Angle between quadratic step and forces= 66.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34582 0.00000 0.00000 0.00000 0.00000 3.34582 R2 3.19712 -0.00000 0.00000 -0.00000 -0.00000 3.19712 R3 2.53577 -0.00000 0.00000 -0.00000 -0.00000 2.53577 R4 2.57530 0.00000 0.00000 0.00000 0.00000 2.57530 R5 1.82259 -0.00000 0.00000 -0.00000 -0.00000 1.82259 R6 2.66460 -0.00000 0.00000 0.00000 0.00000 2.66460 R7 2.56535 0.00000 0.00000 0.00000 0.00000 2.56535 R8 2.48554 0.00000 0.00000 0.00000 0.00000 2.48554 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48826 0.00000 0.00000 -0.00000 -0.00000 2.48826 R11 2.54377 -0.00000 0.00000 0.00000 0.00000 2.54377 R12 2.71646 -0.00000 0.00000 -0.00000 -0.00000 2.71646 R13 2.52318 -0.00000 0.00000 0.00000 0.00000 2.52318 R14 2.53514 -0.00000 0.00000 -0.00000 -0.00000 2.53514 R15 2.18956 0.00000 0.00000 -0.00000 -0.00000 2.18956 R16 2.03516 0.00000 0.00000 0.00000 0.00000 2.03516 R17 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R18 2.91624 0.00000 0.00000 0.00000 0.00000 2.91624 R19 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R20 2.05728 -0.00000 0.00000 0.00000 0.00000 2.05728 R21 2.95587 0.00000 0.00000 -0.00000 -0.00000 2.95587 R22 2.77440 0.00000 0.00000 0.00000 0.00000 2.77440 R23 2.63482 -0.00000 0.00000 -0.00000 -0.00000 2.63482 R24 2.62757 0.00000 0.00000 -0.00000 -0.00000 2.62757 R25 2.61408 -0.00000 0.00000 0.00000 0.00000 2.61408 R26 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R27 2.63701 -0.00000 0.00000 -0.00000 -0.00000 2.63701 R28 2.59120 0.00000 0.00000 0.00000 0.00000 2.59120 R29 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R30 2.56898 0.00000 0.00000 0.00000 0.00000 2.56898 R31 2.61439 0.00000 0.00000 -0.00000 -0.00000 2.61439 R32 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R33 2.63020 -0.00000 0.00000 -0.00000 -0.00000 2.63020 R34 2.03507 -0.00000 0.00000 -0.00000 -0.00000 2.03507 R35 2.77474 -0.00000 0.00000 -0.00000 -0.00000 2.77474 R36 2.64008 -0.00000 0.00000 -0.00000 -0.00000 2.64008 R37 2.64105 -0.00000 0.00000 -0.00000 -0.00000 2.64105 R38 2.61158 0.00000 0.00000 0.00000 0.00000 2.61158 R39 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 R40 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R41 2.04109 -0.00000 0.00000 -0.00000 -0.00000 2.04109 R42 2.64112 0.00000 0.00000 0.00000 0.00000 2.64112 R43 2.69888 0.00000 0.00000 0.00000 0.00000 2.69888 R44 2.61118 0.00000 0.00000 0.00000 0.00000 2.61118 R45 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R46 2.04059 -0.00000 0.00000 0.00000 0.00000 2.04059 A1 1.55271 -0.00000 0.00000 -0.00000 -0.00000 1.55271 A2 1.89766 0.00000 0.00000 -0.00000 -0.00000 1.89766 A3 1.78813 -0.00000 0.00000 -0.00000 -0.00000 1.78813 A4 1.78358 0.00000 0.00000 0.00000 0.00000 1.78358 A5 1.91506 -0.00000 0.00000 -0.00000 -0.00000 1.91506 A6 2.10185 0.00000 0.00000 -0.00000 -0.00000 2.10185 A7 2.25719 -0.00000 0.00000 0.00000 0.00000 2.25719 A8 1.95936 -0.00000 0.00000 -0.00000 -0.00000 1.95936 A9 2.01243 -0.00000 0.00000 -0.00000 -0.00000 2.01243 A10 2.14982 0.00000 0.00000 -0.00000 -0.00000 2.14982 A11 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A12 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A13 2.21863 -0.00000 0.00000 -0.00000 -0.00000 2.21863 A14 2.13915 -0.00000 0.00000 0.00000 0.00000 2.13915 A15 1.93522 -0.00000 0.00000 0.00000 0.00000 1.93522 A16 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A17 1.91961 0.00000 0.00000 0.00000 0.00000 1.91961 A18 1.92500 0.00000 0.00000 -0.00000 -0.00000 1.92500 A19 1.88539 -0.00000 0.00000 -0.00000 -0.00000 1.88539 A20 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A21 1.83264 -0.00000 0.00000 -0.00000 -0.00000 1.83264 A22 1.94153 0.00000 0.00000 0.00000 0.00000 1.94153 A23 1.95918 -0.00000 0.00000 -0.00000 -0.00000 1.95918 A24 1.91416 -0.00000 0.00000 -0.00000 -0.00000 1.91416 A25 1.97318 0.00000 0.00000 -0.00000 -0.00000 1.97318 A26 1.84502 0.00000 0.00000 0.00000 0.00000 1.84502 A27 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A28 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A29 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A30 2.07679 0.00000 0.00000 -0.00000 -0.00000 2.07679 A31 2.13389 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A32 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A33 2.06771 -0.00000 0.00000 0.00000 0.00000 2.06771 A34 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A35 2.12356 0.00000 0.00000 0.00000 0.00000 2.12356 A36 2.05197 0.00000 0.00000 0.00000 0.00000 2.05197 A37 2.07432 0.00000 0.00000 0.00000 0.00000 2.07432 A38 2.15442 -0.00000 0.00000 -0.00000 -0.00000 2.15442 A39 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12667 A40 2.06015 0.00000 0.00000 -0.00000 -0.00000 2.06015 A41 2.11528 -0.00000 0.00000 -0.00000 -0.00000 2.11528 A42 2.10616 0.00000 0.00000 0.00000 0.00000 2.10616 A43 2.22957 0.00000 0.00000 -0.00000 -0.00000 2.22957 A44 2.04386 -0.00000 0.00000 0.00000 0.00000 2.04386 A45 2.00952 -0.00000 0.00000 0.00000 0.00000 2.00952 A46 1.96587 0.00000 0.00000 0.00000 0.00000 1.96587 A47 2.19169 0.00000 0.00000 -0.00000 -0.00000 2.19169 A48 2.12445 -0.00000 0.00000 -0.00000 -0.00000 2.12445 A49 1.94690 0.00000 0.00000 -0.00000 -0.00000 1.94690 A50 2.10277 -0.00000 0.00000 0.00000 0.00000 2.10277 A51 2.23347 -0.00000 0.00000 -0.00000 -0.00000 2.23346 A52 1.99988 0.00000 0.00000 0.00000 0.00000 1.99988 A53 2.09210 -0.00000 0.00000 0.00000 0.00000 2.09210 A54 2.19114 -0.00000 0.00000 -0.00000 -0.00000 2.19114 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08042 -0.00000 0.00000 0.00000 0.00000 2.08042 A57 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 A58 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A59 2.10375 -0.00000 0.00000 -0.00000 -0.00000 2.10375 A60 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 A61 2.09017 0.00000 0.00000 -0.00000 -0.00000 2.09017 A62 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A63 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A64 2.09450 -0.00000 0.00000 0.00000 0.00000 2.09450 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09605 0.00000 0.00000 -0.00000 -0.00000 2.09605 A67 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A68 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A69 2.10192 -0.00000 0.00000 0.00000 0.00000 2.10192 A70 2.10515 -0.00000 0.00000 -0.00000 -0.00000 2.10515 A71 2.07482 -0.00000 0.00000 0.00000 0.00000 2.07482 A72 2.10321 0.00000 0.00000 0.00000 0.00000 2.10321 A73 3.14020 -0.00000 0.00000 -0.00000 -0.00000 3.14020 A74 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D1 -0.00289 -0.00000 0.00000 -0.00000 -0.00000 -0.00289 D2 3.08712 -0.00000 0.00000 -0.00000 -0.00000 3.08712 D3 -0.00312 0.00000 0.00000 -0.00000 -0.00000 -0.00312 D4 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12900 D5 -2.86826 0.00000 0.00000 0.00000 0.00000 -2.86826 D6 -0.79895 -0.00000 0.00000 -0.00000 -0.00000 -0.79895 D7 1.26450 0.00000 0.00000 0.00000 0.00000 1.26450 D8 0.00419 0.00000 0.00000 0.00000 0.00000 0.00419 D9 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D10 -0.01344 -0.00000 0.00000 -0.00000 -0.00000 -0.01344 D11 3.12943 -0.00000 0.00000 0.00000 0.00000 3.12943 D12 -0.01462 -0.00000 0.00000 -0.00000 -0.00000 -0.01462 D13 -3.02474 0.00000 0.00000 0.00000 0.00000 -3.02474 D14 0.00647 -0.00000 0.00000 0.00000 0.00000 0.00647 D15 -3.12830 0.00000 0.00000 0.00000 0.00000 -3.12830 D16 0.01861 0.00000 0.00000 0.00000 0.00000 0.01861 D17 -3.12419 -0.00000 0.00000 -0.00000 -0.00000 -3.12419 D18 3.01355 -0.00000 0.00000 -0.00000 -0.00000 3.01355 D19 -0.12926 -0.00000 0.00000 -0.00000 -0.00000 -0.12926 D20 1.73793 0.00000 0.00000 0.00000 0.00000 1.73793 D21 -0.36814 -0.00000 0.00000 0.00000 0.00000 -0.36814 D22 -2.46107 -0.00000 0.00000 0.00000 0.00000 -2.46107 D23 -1.24345 0.00000 0.00000 0.00000 0.00000 -1.24345 D24 2.93366 0.00000 0.00000 0.00000 0.00000 2.93367 D25 0.84073 0.00000 0.00000 0.00000 0.00000 0.84073 D26 0.00831 0.00000 0.00000 0.00000 0.00000 0.00831 D27 -3.08395 0.00000 0.00000 0.00000 0.00000 -3.08395 D28 -0.01097 -0.00000 0.00000 -0.00000 -0.00000 -0.01097 D29 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D30 1.21001 -0.00000 0.00000 -0.00000 -0.00000 1.21001 D31 -0.87765 -0.00000 0.00000 -0.00000 -0.00000 -0.87765 D32 -2.93176 -0.00000 0.00000 -0.00000 -0.00000 -2.93177 D33 -2.99562 0.00000 0.00000 -0.00000 -0.00000 -2.99562 D34 1.19991 -0.00000 0.00000 -0.00000 -0.00000 1.19991 D35 -0.85421 0.00000 0.00000 -0.00000 -0.00000 -0.85421 D36 -0.89459 0.00000 0.00000 -0.00000 -0.00000 -0.89459 D37 -2.98225 -0.00000 0.00000 -0.00000 -0.00000 -2.98225 D38 1.24682 -0.00000 0.00000 -0.00000 -0.00000 1.24682 D39 -0.07270 0.00000 0.00000 -0.00000 -0.00000 -0.07270 D40 -3.11433 0.00000 0.00000 -0.00000 -0.00000 -3.11433 D41 1.94695 -0.00000 0.00000 -0.00000 -0.00000 1.94695 D42 -1.09469 -0.00000 0.00000 -0.00000 -0.00000 -1.09469 D43 -2.20376 -0.00000 0.00000 -0.00000 -0.00000 -2.20376 D44 1.03779 -0.00000 0.00000 -0.00000 -0.00000 1.03779 D45 0.08902 0.00000 0.00000 0.00000 0.00000 0.08902 D46 -3.02796 0.00000 0.00000 0.00000 0.00000 -3.02796 D47 -1.98029 0.00000 0.00000 0.00000 0.00000 -1.98029 D48 1.18592 0.00000 0.00000 0.00000 0.00000 1.18592 D49 2.20871 0.00000 0.00000 0.00000 0.00000 2.20871 D50 -0.90826 0.00000 0.00000 0.00000 0.00000 -0.90826 D51 -3.07392 0.00000 0.00000 0.00000 0.00000 -3.07392 D52 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D53 -0.03016 0.00000 0.00000 0.00000 0.00000 -0.03016 D54 3.03123 -0.00000 0.00000 0.00000 0.00000 3.03123 D55 0.05203 -0.00000 0.00000 -0.00000 -0.00000 0.05203 D56 3.13374 -0.00000 0.00000 -0.00000 -0.00000 3.13374 D57 -2.99061 -0.00000 0.00000 -0.00000 -0.00000 -2.99061 D58 0.09109 -0.00000 0.00000 -0.00000 -0.00000 0.09109 D59 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D60 -0.07021 0.00000 0.00000 0.00000 0.00000 -0.07021 D61 0.07647 0.00000 0.00000 0.00000 0.00000 0.07647 D62 -3.13457 0.00000 0.00000 0.00000 0.00000 -3.13457 D63 -3.10333 -0.00000 0.00000 -0.00000 -0.00000 -3.10333 D64 0.11110 -0.00000 0.00000 -0.00000 -0.00000 0.11110 D65 0.10858 -0.00000 0.00000 -0.00000 -0.00000 0.10858 D66 -2.96018 -0.00000 0.00000 -0.00000 -0.00000 -2.96019 D67 -0.04681 0.00000 0.00000 0.00000 0.00000 -0.04681 D68 3.01833 0.00000 0.00000 0.00000 0.00000 3.01833 D69 3.02758 0.00000 0.00000 0.00000 0.00000 3.02758 D70 -0.05221 0.00000 0.00000 0.00000 0.00000 -0.05221 D71 0.09397 0.00000 0.00000 -0.00000 -0.00000 0.09397 D72 -3.10360 0.00000 0.00000 -0.00000 -0.00000 -3.10361 D73 -3.07183 0.00000 0.00000 0.00000 0.00000 -3.07183 D74 0.01378 0.00000 0.00000 -0.00000 -0.00000 0.01378 D75 0.00869 -0.00000 0.00000 0.00000 0.00000 0.00869 D76 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D77 -3.12254 0.00000 0.00000 0.00000 0.00000 -3.12254 D78 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D79 -3.05523 0.00000 0.00000 0.00003 0.00003 -3.05520 D80 0.08593 0.00000 0.00000 0.00003 0.00003 0.08596 D81 0.09916 0.00000 0.00000 0.00003 0.00003 0.09919 D82 -3.04287 0.00000 0.00000 0.00003 0.00003 -3.04284 D83 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D84 0.01111 0.00000 0.00000 0.00000 0.00000 0.01111 D85 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D86 -3.13006 0.00000 0.00000 0.00000 0.00000 -3.13005 D87 3.13861 -0.00000 0.00000 -0.00000 -0.00000 3.13861 D88 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D89 -0.00340 -0.00000 0.00000 -0.00000 -0.00000 -0.00340 D90 3.13924 0.00000 0.00000 -0.00000 -0.00000 3.13924 D91 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D92 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D93 3.13252 -0.00000 0.00000 -0.00000 -0.00000 3.13252 D94 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D95 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D96 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14158 D97 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D98 -0.00271 -0.00000 0.00000 -0.00000 -0.00000 -0.00271 D99 0.00154 -0.00000 0.00000 0.00000 0.00000 0.00154 D100 -3.14088 -0.00000 0.00000 0.00000 0.00000 -3.14088 D101 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D102 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D103 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D104 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D105 -3.13992 0.00000 0.00000 0.00000 0.00000 -3.13992 D106 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.759269D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7705 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6918 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3419 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3628 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9645 -DE/DX = 0.0 ! ! R6 R(4,14) 1.41 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3575 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3153 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3167 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3461 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4375 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3352 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3415 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1587 -DE/DX = 0.0 ! ! R16 R(11,32) 1.077 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0761 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5432 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0837 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0887 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5642 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4681 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3943 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3833 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0791 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3954 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3712 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0843 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3594 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0805 -DE/DX = 0.0 ! ! R33 R(23,24) 1.3918 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0769 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4683 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3976 -DE/DX = 0.0 ! ! R38 R(26,27) 1.382 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0808 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3975 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0801 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3976 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4282 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3818 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0802 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0798 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9635 -DE/DX = 0.0 ! ! A2 A(5,4,14) 108.7278 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4523 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.1918 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7248 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.4273 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.3272 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2628 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.3038 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.1754 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5195 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3176 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.118 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5644 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.8797 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.5602 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.9857 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.2941 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.0249 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1047 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.0028 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.2414 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.2526 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.6736 -DE/DX = 0.0 ! ! A25 A(13,14,21) 113.0549 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.712 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8973 -DE/DX = 0.0 ! ! A28 A(14,15,20) 120.9955 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.8642 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9912 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.2627 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5909 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.4712 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.739 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.6708 -DE/DX = 0.0 ! ! A36 A(17,18,19) 117.5693 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.8499 -DE/DX = 0.0 ! ! A38 A(19,18,35) 123.4393 -DE/DX = 0.0 ! ! A39 A(18,19,20) 121.8495 -DE/DX = 0.0 ! ! A40 A(3,20,15) 118.0381 -DE/DX = 0.0 ! ! A41 A(3,20,19) 121.1968 -DE/DX = 0.0 ! ! A42 A(15,20,19) 120.6739 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.745 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.1045 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1371 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6362 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5747 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7218 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.5494 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.4799 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.9681 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.5849 -DE/DX = 0.0 ! ! A53 A(9,24,25) 119.8686 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.5429 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.633 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1992 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1679 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.658 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.5361 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.8044 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7578 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.44 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.802 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.0059 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.899 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.095 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.7939 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.7748 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4313 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6161 -DE/DX = 0.0 ! ! A71 A(25,30,41) 118.8787 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.5052 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.92 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9843 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.1653 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.8788 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.1785 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.2783 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -164.3392 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.7765 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 72.4504 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.2398 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.8415 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.7701 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.3032 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.8374 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -173.3047 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3705 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2384 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 1.0662 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.0032 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 172.6635 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -7.4059 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 99.5761 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -21.0928 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -141.0089 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.2445 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 168.0867 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.1705 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4764 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.6973 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.6286 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9727 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.3284 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.2856 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -167.9778 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.6364 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.7496 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -48.9426 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.2565 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -170.8705 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 71.4373 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -4.1652 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.4379 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 111.5519 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7209 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.2661 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 59.4612 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.1003 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4891 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -113.4623 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 67.9482 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 126.55 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -52.0395 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.1227 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.7179 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.7283 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 173.6766 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.9812 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.5499 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -171.3495 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 5.2192 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9565 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -4.0227 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 4.3814 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.5977 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.8075 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 6.3653 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 6.2211 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -169.6061 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.6822 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 172.9376 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 173.4677 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.9916 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.3841 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -177.8235 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -176.0029 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7895 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.4981 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.7991 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -178.9081 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.3929 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -175.0501 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 4.9251 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 5.6829 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -174.3419 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8162 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.6364 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.2085 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.3388 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8291 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.1108 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.195 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.865 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0748 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9182 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.4803 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.3631 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0748 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) -179.9995 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.7696 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1552 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0881 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9591 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9873 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0345 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0481 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.987 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9044 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) 0.0346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.302068D+01 0.767782D+01 0.256104D+02 x 0.729017D-01 0.185298D+00 0.618087D+00 y -0.266436D+01 -0.677213D+01 -0.225894D+02 z 0.142141D+01 0.361286D+01 0.120512D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.471689D+03 0.698971D+02 0.777710D+02 aniso 0.654681D+03 0.970137D+02 0.107942D+03 xx 0.190058D+03 0.281637D+02 0.313363D+02 yx -0.407278D+02 -0.603524D+01 -0.671511D+01 yy 0.374398D+03 0.554801D+02 0.617299D+02 zx -0.894736D+01 -0.132586D+01 -0.147522D+01 zy -0.157951D+03 -0.234060D+02 -0.260427D+02 zz 0.850611D+03 0.126048D+03 0.140247D+03 ---------------------------------------------------------------------- Dipole orientation: 16 4.00322558 17.74406362 -1.87611220 9 -0.23939533 8.98560464 -10.96437638 9 5.83604381 17.13547509 -12.40234296 8 5.21223509 13.80994527 -5.16639014 1 3.41828289 13.57922754 -4.94200756 7 9.20198625 8.16683153 -8.88224712 7 9.15838804 11.70759760 -11.26766108 7 8.94418119 12.28560727 -8.78940417 7 3.44817929 21.52792167 -4.94753682 7 -0.79529345 34.69587807 -1.20440391 6 9.31523238 9.22481254 -11.21653365 6 8.94834422 10.15064300 -7.40641623 6 8.44909241 14.84045127 -8.01041477 6 5.62245338 15.21042726 -7.39584362 6 3.97643999 14.18148135 -9.62498990 6 2.49809394 12.02782070 -9.28074245 6 1.17583563 11.05987235 -11.31743507 6 1.16077136 12.27053596 -13.66006141 6 2.70381218 14.33119733 -13.95500537 6 4.12748436 15.24640518 -12.02233621 6 4.91337783 17.87707583 -7.10690274 6 4.11706564 19.09505201 -4.93493297 6 3.05049671 20.57102516 -0.72624436 6 2.86631755 22.37605519 -2.63041666 6 2.08489560 25.01544565 -2.28086114 6 1.64938475 26.02424783 0.11969414 6 0.90801040 28.51216820 0.40422748 6 0.59263890 30.03794787 -1.72805620 6 1.02951075 29.04756929 -4.13716197 6 1.76973548 26.55751526 -4.40167107 6 -0.17333424 32.60983772 -1.44061039 1 9.53049224 8.13696331 -12.92303023 1 8.76674383 10.15817361 -5.38103605 1 2.45515229 11.00774615 -7.51557313 1 -0.14909169 11.62569629 -15.09786652 1 4.97357908 19.04247255 -8.78233403 1 2.65268970 20.79784341 1.25663264 1 1.90001562 24.87502024 1.78933677 1 0.57552453 29.28594307 2.26346373 1 0.78480897 30.23361842 -5.78044889 1 2.11274146 25.76987538 -6.25261157 1 9.00953153 16.07417503 -9.54587455 1 9.53167165 15.28170832 -6.31757459 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.302068D+01 0.767782D+01 0.256104D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.302068D+01 0.767782D+01 0.256104D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.471689D+03 0.698971D+02 0.777710D+02 aniso 0.654681D+03 0.970137D+02 0.107942D+03 xx 0.189845D+03 0.281321D+02 0.313012D+02 yx -0.400936D+02 -0.594126D+01 -0.661055D+01 yy 0.612840D+03 0.908135D+02 0.101044D+03 zx 0.173982D+02 0.257814D+01 0.286857D+01 zy 0.285275D+03 0.422734D+02 0.470355D+02 zz 0.612382D+03 0.907457D+02 0.100968D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\01-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RPW6B95D3/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2295391008,5.3 284950568,7.7638332436\F,-0.1978298464,7.3552190164,1.4669068694\F,3.0 599455439,10.1040326041,4.8352412579\O,2.7969089548,5.8930552218,5.092 816061\H,1.8490646468,5.7170824907,5.0639116729\N,4.8166746932,6.25164 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