Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_acetone.com Output=isavuconazole_2113413_PW6B95D3_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-39965.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= 39967. 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 5-Apr-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=acetone) ---------------------------------------------------------------------- 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=19,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.80D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3313 2655. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3302 225. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.00983 SCF Done: E(RPW6B95D3) = -1756.80335206 A.U. after 19 cycles NFock= 19 Conv=0.91D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.32925 -24.90002 -24.89975 -19.35962 -14.57458 Alpha occ. eigenvalues -- -14.51365 -14.50911 -14.49153 -14.47614 -10.42051 Alpha occ. eigenvalues -- -10.40778 -10.39767 -10.39044 -10.38489 -10.38130 Alpha occ. eigenvalues -- -10.37749 -10.37304 -10.37140 -10.36532 -10.36181 Alpha occ. eigenvalues -- -10.35672 -10.35175 -10.34902 -10.34199 -10.34112 Alpha occ. eigenvalues -- -10.33741 -10.33268 -10.32483 -10.31820 -10.29432 Alpha occ. eigenvalues -- -8.11542 -6.05197 -6.04847 -6.04642 -1.26262 Alpha occ. eigenvalues -- -1.25696 -1.12013 -1.10363 -1.02817 -0.94726 Alpha occ. eigenvalues -- -0.94305 -0.91492 -0.90031 -0.87920 -0.86217 Alpha occ. eigenvalues -- -0.85824 -0.83290 -0.79937 -0.79791 -0.77429 Alpha occ. eigenvalues -- -0.76761 -0.74444 -0.69426 -0.68249 -0.65789 Alpha occ. eigenvalues -- -0.65554 -0.64125 -0.63471 -0.62428 -0.61572 Alpha occ. eigenvalues -- -0.59847 -0.58821 -0.57400 -0.56505 -0.55873 Alpha occ. eigenvalues -- -0.54795 -0.53935 -0.52542 -0.51979 -0.51343 Alpha occ. eigenvalues -- -0.49696 -0.49242 -0.48878 -0.48258 -0.47733 Alpha occ. eigenvalues -- -0.47086 -0.46359 -0.46003 -0.45628 -0.45379 Alpha occ. eigenvalues -- -0.44600 -0.44404 -0.43524 -0.43256 -0.42953 Alpha occ. eigenvalues -- -0.42603 -0.40689 -0.40433 -0.39594 -0.38984 Alpha occ. eigenvalues -- -0.38688 -0.38322 -0.37958 -0.36892 -0.35786 Alpha occ. eigenvalues -- -0.35377 -0.34120 -0.33426 -0.32867 -0.32320 Alpha occ. eigenvalues -- -0.31095 -0.30409 -0.29221 -0.28583 -0.27498 Alpha occ. eigenvalues -- -0.26840 -0.25027 -0.19397 Alpha virt. eigenvalues -- -0.15037 -0.06693 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0.56891 0.57359 0.58027 0.58484 Alpha virt. eigenvalues -- 0.59095 0.59687 0.60019 0.60307 0.60781 Alpha virt. eigenvalues -- 0.61444 0.61672 0.62633 0.62954 0.63248 Alpha virt. eigenvalues -- 0.64385 0.64756 0.65496 0.66337 0.66606 Alpha virt. eigenvalues -- 0.66883 0.67460 0.67575 0.68171 0.68975 Alpha virt. eigenvalues -- 0.70894 0.71036 0.71732 0.71863 0.73076 Alpha virt. eigenvalues -- 0.73162 0.73471 0.74249 0.75515 0.76434 Alpha virt. eigenvalues -- 0.76907 0.77255 0.77806 0.78231 0.79121 Alpha virt. eigenvalues -- 0.79256 0.79704 0.80273 0.80338 0.81066 Alpha virt. eigenvalues -- 0.82709 0.82776 0.83391 0.83860 0.84368 Alpha virt. eigenvalues -- 0.84635 0.85019 0.86384 0.86577 0.87133 Alpha virt. eigenvalues -- 0.87435 0.88183 0.88817 0.89114 0.89520 Alpha virt. eigenvalues -- 0.90286 0.90631 0.91173 0.91937 0.93070 Alpha virt. eigenvalues -- 0.93591 0.94372 0.94866 0.95648 0.96875 Alpha virt. eigenvalues -- 0.97891 0.99307 0.99643 1.00662 1.01687 Alpha virt. eigenvalues -- 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-0.000000 0.000000 -0.000961 0.000050 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000014 -0.000007 0.017350 4 O 0.000000 0.000000 0.004848 0.007940 -0.000000 0.002835 5 H 0.000000 0.000000 -0.000187 0.000470 -0.000000 -0.000043 6 N 0.000000 -0.042176 -0.030531 0.000066 0.000000 -0.000000 7 N 0.000000 -0.048760 0.003399 -0.000068 -0.000001 -0.000014 8 N 0.000000 0.005676 -0.042851 0.000036 -0.000000 0.000067 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000632 10 N 0.903155 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.403345 0.005332 -0.000039 0.000001 -0.000000 12 C 0.000000 0.005983 0.391008 0.001297 -0.000000 -0.000005 13 C 0.000000 -0.000146 0.001858 -0.000786 0.000001 -0.001808 14 C 0.000000 0.000001 -0.000422 -0.009820 0.000013 -0.024692 15 C -0.000000 0.000003 0.000144 -0.045867 0.000519 -0.009604 16 C -0.000000 0.000010 0.000088 0.356912 0.005700 -0.000249 17 C 0.000000 0.000009 0.000000 -0.015116 -0.043633 0.000010 18 C -0.000000 0.000007 0.000000 0.006542 0.363288 -0.000015 19 C 0.000000 0.000002 -0.000000 0.000035 -0.032028 0.000209 20 C 0.000000 0.000001 -0.000010 0.003664 0.003000 0.000882 21 C 0.000000 -0.000000 0.000043 0.000634 0.000003 0.347372 22 C 0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.025337 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000045 24 C 0.000002 0.000000 0.000000 -0.000000 0.000000 0.000472 25 C 0.001304 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005255 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039683 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.242704 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039858 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004823 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 31 C 4.671700 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.532540 -0.000126 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000126 0.496750 0.000139 0.000000 -0.000001 34 H -0.000000 0.000000 0.000139 0.556710 -0.000143 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000143 0.574244 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.494715 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000215 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.006207 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006383 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000191 -0.000000 -0.000000 0.000000 -0.000000 0.000091 42 H 0.000000 -0.000020 -0.000090 -0.000002 -0.000000 0.000740 43 H -0.000000 0.000006 0.001119 -0.000009 -0.000000 0.000044 37 38 39 40 41 42 1 S -0.026569 0.000017 -0.000000 -0.000000 0.000104 -0.000019 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.011685 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003012 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000216 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000203 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004236 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029685 9 N 0.004163 0.000020 0.000001 -0.000003 0.016675 0.000001 10 N 0.000000 -0.000001 0.000553 0.000528 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000009 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 0.372564 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028935 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006703 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000012 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000128 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001995 21 C -0.000085 0.000000 0.000000 -0.000000 -0.000046 -0.000610 22 C 0.002278 -0.000003 -0.000000 0.000000 -0.000304 0.000126 23 C 0.359800 0.004659 0.000006 0.000001 0.000612 0.000000 24 C -0.005785 -0.011676 -0.000183 -0.000181 -0.012754 0.000000 25 C -0.005870 -0.036300 0.002931 0.003135 -0.040683 0.000000 26 C 0.002586 0.371887 -0.027565 0.000520 0.004764 0.000000 27 C 0.000101 -0.029887 0.378393 0.004217 0.000452 -0.000000 28 C 0.000001 0.003582 -0.039978 -0.040935 0.003730 0.000000 29 C 0.000002 0.000532 0.004135 0.379084 -0.033074 -0.000000 30 C -0.000199 0.004660 0.000582 -0.028025 0.376249 -0.000000 31 C 0.000000 -0.000215 -0.006207 -0.006383 -0.000191 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000090 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000091 0.000740 37 H 0.459389 0.002441 -0.000002 0.000000 -0.000010 0.000000 38 H 0.002441 0.553676 -0.004722 0.000015 -0.000136 0.000000 39 H -0.000002 -0.004722 0.538384 -0.000137 0.000015 0.000000 40 H 0.000000 0.000015 -0.000137 0.540247 -0.004630 0.000000 41 H -0.000010 -0.000136 0.000015 -0.004630 0.539223 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.508457 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.016970 43 1 S 0.000867 2 F -0.000000 3 F 0.000158 4 O -0.001672 5 H -0.000292 6 N 0.000081 7 N 0.002738 8 N -0.035338 9 N -0.000017 10 N 0.000000 11 C -0.000247 12 C -0.000635 13 C 0.383591 14 C -0.038587 15 C 0.006145 16 C 0.000044 17 C -0.000001 18 C 0.000000 19 C -0.000002 20 C -0.000015 21 C -0.002081 22 C 0.000930 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 0.001119 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 -0.016970 43 H 0.519436 Mulliken charges: 1 1 S 0.403792 2 F -0.303931 3 F -0.311457 4 O -0.562803 5 H 0.347471 6 N -0.510262 7 N -0.283487 8 N -0.297384 9 N -0.493814 10 N -0.512311 11 C 0.205495 12 C 0.299732 13 C -0.035121 14 C 0.146620 15 C -0.008178 16 C -0.197824 17 C 0.332546 18 C -0.197050 19 C -0.182023 20 C 0.303629 21 C -0.048414 22 C 0.052967 23 C -0.323346 24 C 0.281310 25 C 0.061489 26 C -0.128029 27 C -0.091045 28 C 0.051362 29 C -0.084843 30 C -0.113610 31 C 0.263593 32 H 0.143646 33 H 0.169466 34 H 0.138494 35 H 0.128996 36 H 0.191842 37 H 0.207758 38 H 0.141451 39 H 0.153793 40 H 0.152545 41 H 0.149913 42 H 0.176317 43 H 0.180707 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.403792 2 F -0.303931 3 F -0.311457 4 O -0.215332 6 N -0.510262 7 N -0.283487 8 N -0.297384 9 N -0.493814 10 N -0.512311 11 C 0.349141 12 C 0.469198 13 C 0.321903 14 C 0.146620 15 C -0.008178 16 C -0.059330 17 C 0.332546 18 C -0.068054 19 C -0.182023 20 C 0.303629 21 C 0.143429 22 C 0.052967 23 C -0.115588 24 C 0.281310 25 C 0.061489 26 C 0.013423 27 C 0.062748 28 C 0.051362 29 C 0.067702 30 C 0.036303 31 C 0.263593 Electronic spatial extent (au): = 101773.9055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6742 Y= -9.4090 Z= 6.1711 Tot= 11.2724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.7952 YY= -315.1313 ZZ= -183.4387 XY= -7.9298 XZ= 40.1694 YZ= -38.7671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.9932 YY= -89.3429 ZZ= 42.3497 XY= -7.9298 XZ= 40.1694 YZ= -38.7671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1123.8523 YYY= -5627.7841 ZZZ= -5152.7333 XYY= -536.7092 XXY= -1381.0728 XXZ= -1139.2214 XZZ= 82.3612 YZZ= -2331.3312 YYZ= -2063.5476 XYZ= 209.6524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7408.7563 YYYY= -80468.8377 ZZZZ= -109818.2522 XXXY= -8268.6203 XXXZ= -5330.3514 YYYX= -10386.1256 YYYZ= -38167.6795 ZZZX= -635.1089 ZZZY= -51830.2382 XXYY= -12300.7187 XXZZ= -12366.8594 YYZZ= -35944.6845 XXYZ= -8937.8439 YYXZ= -844.9338 ZZXY= 187.2488 N-N= 2.824317314206D+03 E-N=-9.757153424829D+03 KE= 1.743636578787D+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 -0.001608505 0.001682815 0.005052894 2 9 -0.002000785 -0.003216434 -0.003401205 3 9 0.003366288 0.003172577 0.003015158 4 8 -0.002680963 0.002133967 0.000065476 5 1 0.002804735 -0.000962961 -0.000332283 6 7 0.000083480 0.001520780 -0.002343320 7 7 0.000312761 -0.001929287 -0.000528280 8 7 -0.000982544 -0.001808292 -0.001971885 9 7 -0.000720048 0.000054895 0.003015039 10 7 -0.000310205 0.000452660 0.001031983 11 6 0.000369438 0.001829072 -0.003157346 12 6 -0.000431481 -0.000033942 0.005903032 13 6 0.001498641 0.000552547 0.003902814 14 6 -0.002224412 -0.004900221 -0.001677867 15 6 0.002985377 0.000890634 0.002999127 16 6 0.000699571 -0.001545549 -0.001676963 17 6 0.000969571 0.004136091 0.003730841 18 6 -0.001312873 -0.007082963 0.000258869 19 6 0.003399122 0.015274078 0.002461305 20 6 -0.007666634 -0.010165683 -0.007190713 21 6 -0.000073237 0.000053803 0.002137693 22 6 0.000651738 -0.003379963 -0.002236410 23 6 0.002241690 -0.004063600 -0.006676565 24 6 0.000095724 0.006617307 -0.000929112 25 6 -0.000344079 0.000356366 0.000782936 26 6 0.000388861 -0.002116616 -0.000466626 27 6 -0.000334915 -0.000800813 0.001672884 28 6 0.000395773 -0.000765583 -0.001226436 29 6 -0.000242219 0.002382924 0.000076750 30 6 0.000041139 0.000492572 -0.000287624 31 6 0.000478136 -0.000568182 -0.001627662 32 1 0.000087011 -0.000002731 0.000049398 33 1 0.000077771 0.000739951 0.000222455 34 1 -0.000405588 0.000293836 0.001023205 35 1 0.000279298 -0.000020251 -0.000647100 36 1 0.000370681 0.000052502 -0.000018854 37 1 0.000325958 -0.000004424 -0.000461783 38 1 -0.000308399 0.000827587 0.000471780 39 1 0.000215005 -0.000082581 -0.000860839 40 1 0.000194857 -0.000452778 -0.000547604 41 1 -0.000313818 0.000221664 0.000888268 42 1 0.000073830 -0.000691597 0.000251186 43 1 -0.000445755 0.000855827 -0.000746616 ------------------------------------------------------------------- Cartesian Forces: Max 0.015274078 RMS 0.002743945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009088063 RMS 0.001431605 Search for a local minimum. Step number 1 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01186 0.01195 0.01213 Eigenvalues --- 0.01411 0.01525 0.01589 0.01623 0.01716 Eigenvalues --- 0.01716 0.01789 0.01839 0.01875 0.01990 Eigenvalues --- 0.02093 0.02122 0.02125 0.02184 0.02191 Eigenvalues --- 0.02192 0.02214 0.02226 0.02226 0.02248 Eigenvalues --- 0.02256 0.02259 0.02264 0.02269 0.02287 Eigenvalues --- 0.02314 0.02357 0.02388 0.02486 0.02519 Eigenvalues --- 0.02549 0.02583 0.04489 0.05538 0.05672 Eigenvalues --- 0.06796 0.07776 0.09240 0.12668 0.15935 Eigenvalues --- 0.15960 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16864 0.17851 0.22000 0.22001 0.22043 Eigenvalues --- 0.22969 0.23129 0.23306 0.23471 0.23662 Eigenvalues --- 0.23917 0.24000 0.24689 0.24851 0.24933 Eigenvalues --- 0.24966 0.24971 0.24977 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.26374 0.27991 0.28280 Eigenvalues --- 0.34830 0.35359 0.35441 0.35449 0.35777 Eigenvalues --- 0.35871 0.35885 0.35911 0.35935 0.35953 Eigenvalues --- 0.36025 0.36037 0.36294 0.36299 0.36368 Eigenvalues --- 0.40112 0.41247 0.42172 0.42897 0.42996 Eigenvalues --- 0.43589 0.44579 0.45354 0.46048 0.46089 Eigenvalues --- 0.46683 0.46996 0.47287 0.47578 0.48191 Eigenvalues --- 0.48732 0.50487 0.51873 0.52534 0.53469 Eigenvalues --- 0.53795 0.54226 0.54395 0.56675 0.57435 Eigenvalues --- 0.59215 0.62866 1.28752 RFO step: Lambda=-1.67916932D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03057148 RMS(Int)= 0.00025132 Iteration 2 RMS(Cart)= 0.00046848 RMS(Int)= 0.00002415 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35113 -0.00188 0.00000 -0.00664 -0.00664 3.34448 R2 3.20621 -0.00590 0.00000 -0.01631 -0.01632 3.18989 R3 2.53030 0.00498 0.00000 0.00865 0.00865 2.53895 R4 2.56519 0.00549 0.00000 0.01024 0.01024 2.57543 R5 1.82919 -0.00259 0.00000 -0.00481 -0.00481 1.82438 R6 2.66949 -0.00116 0.00000 -0.00264 -0.00264 2.66685 R7 2.56526 0.00015 0.00000 0.00070 0.00070 2.56596 R8 2.48199 0.00428 0.00000 0.00687 0.00687 2.48886 R9 2.55496 0.00116 0.00000 0.00174 0.00174 2.55670 R10 2.48728 0.00033 0.00000 0.00061 0.00061 2.48790 R11 2.54676 -0.00297 0.00000 -0.00563 -0.00563 2.54114 R12 2.71402 0.00163 0.00000 0.00406 0.00406 2.71807 R13 2.51988 0.00152 0.00000 0.00265 0.00266 2.52254 R14 2.53885 -0.00350 0.00000 -0.00609 -0.00609 2.53276 R15 2.18933 0.00117 0.00000 0.00091 0.00091 2.19023 R16 2.03617 -0.00004 0.00000 -0.00011 -0.00011 2.03607 R17 2.03511 -0.00055 0.00000 -0.00151 -0.00151 2.03360 R18 2.91530 0.00038 0.00000 0.00133 0.00133 2.91663 R19 2.04953 -0.00059 0.00000 -0.00166 -0.00166 2.04786 R20 2.05951 -0.00119 0.00000 -0.00341 -0.00341 2.05610 R21 2.95838 0.00030 0.00000 0.00113 0.00113 2.95950 R22 2.77323 -0.00012 0.00000 -0.00034 -0.00034 2.77289 R23 2.63511 -0.00083 0.00000 -0.00212 -0.00215 2.63297 R24 2.62816 0.00080 0.00000 0.00177 0.00176 2.62992 R25 2.61480 -0.00036 0.00000 -0.00113 -0.00116 2.61364 R26 2.04042 -0.00033 0.00000 -0.00092 -0.00092 2.03950 R27 2.63914 0.00043 0.00000 0.00087 0.00088 2.64001 R28 2.58329 0.00590 0.00000 0.01171 0.01174 2.59504 R29 2.04964 0.00019 0.00000 0.00053 0.00053 2.05017 R30 2.56539 0.00230 0.00000 0.00464 0.00467 2.57006 R31 2.61736 -0.00256 0.00000 -0.00528 -0.00528 2.61208 R32 2.04221 0.00005 0.00000 0.00015 0.00015 2.04236 R33 2.62455 0.00451 0.00000 0.00945 0.00945 2.63400 R34 2.03624 -0.00031 0.00000 -0.00085 -0.00085 2.03539 R35 2.77456 -0.00007 0.00000 -0.00018 -0.00018 2.77438 R36 2.63973 0.00050 0.00000 0.00108 0.00108 2.64081 R37 2.64073 0.00089 0.00000 0.00191 0.00191 2.64264 R38 2.61166 -0.00046 0.00000 -0.00092 -0.00092 2.61073 R39 2.04432 -0.00091 0.00000 -0.00253 -0.00253 2.04179 R40 2.64080 0.00058 0.00000 0.00127 0.00127 2.64207 R41 2.04262 -0.00064 0.00000 -0.00177 -0.00177 2.04085 R42 2.64089 0.00057 0.00000 0.00123 0.00123 2.64212 R43 2.69893 -0.00062 0.00000 -0.00150 -0.00150 2.69744 R44 2.61167 -0.00091 0.00000 -0.00189 -0.00189 2.60979 R45 2.04283 -0.00054 0.00000 -0.00151 -0.00151 2.04132 R46 2.04183 -0.00059 0.00000 -0.00165 -0.00165 2.04018 A1 1.55115 -0.00033 0.00000 -0.00191 -0.00194 1.54921 A2 1.88803 0.00264 0.00000 0.01634 0.01634 1.90436 A3 1.78673 0.00095 0.00000 0.00575 0.00575 1.79248 A4 1.78190 0.00207 0.00000 0.00746 0.00747 1.78937 A5 1.91384 -0.00016 0.00000 -0.00133 -0.00134 1.91250 A6 2.09835 0.00181 0.00000 0.00827 0.00826 2.10661 A7 2.26004 -0.00164 0.00000 -0.00555 -0.00557 2.25448 A8 1.96070 -0.00161 0.00000 -0.00598 -0.00598 1.95472 A9 2.01521 -0.00234 0.00000 -0.00944 -0.00944 2.00578 A10 2.14782 0.00119 0.00000 0.00485 0.00485 2.15267 A11 2.12013 0.00115 0.00000 0.00458 0.00458 2.12471 A12 1.92689 -0.00052 0.00000 -0.00242 -0.00242 1.92447 A13 2.21646 0.00081 0.00000 0.00462 0.00462 2.22108 A14 2.13983 -0.00029 0.00000 -0.00221 -0.00221 2.13762 A15 1.93791 -0.00115 0.00000 -0.00506 -0.00507 1.93284 A16 1.87603 0.00058 0.00000 0.00575 0.00575 1.88179 A17 1.92015 0.00011 0.00000 -0.00292 -0.00294 1.91721 A18 1.92462 0.00050 0.00000 0.00492 0.00493 1.92955 A19 1.88464 0.00030 0.00000 -0.00076 -0.00077 1.88386 A20 1.92083 -0.00034 0.00000 -0.00198 -0.00198 1.91886 A21 1.83067 -0.00030 0.00000 -0.00107 -0.00106 1.82961 A22 1.93708 0.00018 0.00000 0.00747 0.00745 1.94453 A23 1.95521 0.00109 0.00000 0.00900 0.00899 1.96419 A24 1.91177 0.00079 0.00000 0.00182 0.00178 1.91354 A25 1.98109 -0.00146 0.00000 -0.01397 -0.01397 1.96711 A26 1.84961 -0.00026 0.00000 -0.00285 -0.00291 1.84670 A27 2.09182 -0.00092 0.00000 -0.00296 -0.00296 2.08886 A28 2.10766 0.00186 0.00000 0.00806 0.00806 2.11572 A29 2.07889 -0.00094 0.00000 -0.00445 -0.00447 2.07442 A30 2.08133 -0.00094 0.00000 -0.00605 -0.00613 2.07520 A31 2.13137 -0.00006 0.00000 0.00031 0.00028 2.13165 A32 2.06693 0.00103 0.00000 0.00717 0.00714 2.07407 A33 2.07087 -0.00151 0.00000 -0.00486 -0.00494 2.06593 A34 2.09061 0.00027 0.00000 0.00216 0.00208 2.09269 A35 2.11931 0.00128 0.00000 0.00418 0.00411 2.12342 A36 2.04185 0.00338 0.00000 0.01570 0.01568 2.05753 A37 2.07977 -0.00182 0.00000 -0.00791 -0.00803 2.07174 A38 2.15849 -0.00151 0.00000 -0.00600 -0.00612 2.15237 A39 2.15075 -0.00909 0.00000 -0.03477 -0.03464 2.11611 A40 2.06841 -0.00248 0.00000 -0.00994 -0.00998 2.05843 A41 2.12580 -0.00383 0.00000 -0.01529 -0.01533 2.11047 A42 2.08713 0.00633 0.00000 0.02578 0.02582 2.11295 A43 2.22952 0.00038 0.00000 0.00176 0.00173 2.23125 A44 2.04639 -0.00032 0.00000 -0.00157 -0.00160 2.04479 A45 2.00697 -0.00005 0.00000 0.00012 0.00010 2.00706 A46 1.96540 0.00152 0.00000 0.00600 0.00599 1.97139 A47 2.19037 0.00014 0.00000 0.00043 0.00042 2.19079 A48 2.12636 -0.00168 0.00000 -0.00683 -0.00684 2.11951 A49 1.94626 0.00100 0.00000 0.00418 0.00416 1.95042 A50 2.10417 -0.00094 0.00000 -0.00486 -0.00486 2.09931 A51 2.23272 -0.00006 0.00000 0.00063 0.00064 2.23335 A52 2.00119 -0.00058 0.00000 -0.00220 -0.00221 1.99898 A53 2.08900 0.00119 0.00000 0.00469 0.00469 2.09369 A54 2.19292 -0.00061 0.00000 -0.00244 -0.00244 2.19049 A55 2.12500 -0.00133 0.00000 -0.00536 -0.00536 2.11964 A56 2.08043 0.00038 0.00000 0.00142 0.00142 2.08185 A57 2.07776 0.00095 0.00000 0.00394 0.00394 2.08170 A58 2.10726 -0.00063 0.00000 -0.00256 -0.00256 2.10470 A59 2.10167 0.00073 0.00000 0.00386 0.00386 2.10553 A60 2.07423 -0.00010 0.00000 -0.00129 -0.00129 2.07294 A61 2.09161 -0.00065 0.00000 -0.00262 -0.00262 2.08898 A62 2.10282 -0.00031 0.00000 -0.00261 -0.00261 2.10021 A63 2.08875 0.00096 0.00000 0.00524 0.00524 2.09399 A64 2.09113 0.00149 0.00000 0.00617 0.00617 2.09730 A65 2.09399 -0.00055 0.00000 -0.00230 -0.00230 2.09169 A66 2.09807 -0.00094 0.00000 -0.00387 -0.00387 2.09420 A67 2.09322 -0.00104 0.00000 -0.00449 -0.00449 2.08873 A68 2.08793 0.00102 0.00000 0.00538 0.00538 2.09331 A69 2.10203 0.00001 0.00000 -0.00089 -0.00089 2.10114 A70 2.10538 -0.00013 0.00000 -0.00043 -0.00043 2.10495 A71 2.07258 0.00084 0.00000 0.00503 0.00503 2.07761 A72 2.10522 -0.00071 0.00000 -0.00459 -0.00459 2.10063 A73 3.13983 0.00010 0.00000 0.00532 0.00532 3.14515 A74 3.14128 0.00000 0.00000 0.00021 0.00021 3.14149 D1 -0.00169 -0.00011 0.00000 -0.00753 -0.00753 -0.00922 D2 3.09103 -0.00034 0.00000 -0.01686 -0.01690 3.07413 D3 -0.00538 0.00018 0.00000 0.01035 0.01033 0.00495 D4 3.12667 0.00012 0.00000 0.00568 0.00567 3.13234 D5 -2.87864 -0.00057 0.00000 0.00365 0.00365 -2.87498 D6 -0.81561 0.00028 0.00000 0.00898 0.00895 -0.80666 D7 1.24805 0.00078 0.00000 0.01624 0.01627 1.26432 D8 0.00458 -0.00011 0.00000 -0.00309 -0.00307 0.00151 D9 3.13899 -0.00010 0.00000 -0.00362 -0.00362 3.13537 D10 -0.01487 0.00007 0.00000 0.00283 0.00284 -0.01203 D11 3.12811 0.00017 0.00000 0.00535 0.00535 3.13346 D12 -0.01620 -0.00005 0.00000 -0.00009 -0.00008 -0.01629 D13 -3.01382 -0.00002 0.00000 -0.00861 -0.00865 -3.02247 D14 0.00723 0.00008 0.00000 0.00197 0.00196 0.00919 D15 -3.12730 0.00007 0.00000 0.00249 0.00249 -3.12481 D16 0.02063 -0.00005 0.00000 -0.00197 -0.00196 0.01867 D17 -3.12227 -0.00014 0.00000 -0.00435 -0.00433 -3.12660 D18 3.00089 0.00031 0.00000 0.00912 0.00909 3.00997 D19 -0.14202 0.00021 0.00000 0.00674 0.00672 -0.13530 D20 1.72211 0.00043 0.00000 0.02028 0.02027 1.74238 D21 -0.38432 0.00015 0.00000 0.01361 0.01361 -0.37070 D22 -2.47577 0.00014 0.00000 0.01422 0.01424 -2.46153 D23 -1.24349 0.00024 0.00000 0.00910 0.00909 -1.23440 D24 2.93327 -0.00005 0.00000 0.00243 0.00243 2.93570 D25 0.84182 -0.00005 0.00000 0.00305 0.00305 0.84487 D26 0.00855 0.00002 0.00000 0.00247 0.00244 0.01099 D27 -3.08621 0.00019 0.00000 0.01119 0.01116 -3.07505 D28 -0.01304 0.00014 0.00000 0.00579 0.00577 -0.00727 D29 3.14026 0.00008 0.00000 0.00122 0.00119 3.14145 D30 1.21162 -0.00021 0.00000 -0.01150 -0.01151 1.20012 D31 -0.86847 -0.00065 0.00000 -0.02059 -0.02058 -0.88905 D32 -2.93173 0.00007 0.00000 -0.00935 -0.00934 -2.94107 D33 -2.99408 0.00009 0.00000 -0.00438 -0.00440 -2.99848 D34 1.20900 -0.00035 0.00000 -0.01347 -0.01347 1.19553 D35 -0.85426 0.00038 0.00000 -0.00224 -0.00223 -0.85649 D36 -0.89479 0.00016 0.00000 -0.00435 -0.00437 -0.89916 D37 -2.97489 -0.00028 0.00000 -0.01344 -0.01344 -2.98833 D38 1.24504 0.00045 0.00000 -0.00221 -0.00220 1.24284 D39 -0.08278 0.00052 0.00000 0.03825 0.03825 -0.04453 D40 -3.11812 0.00044 0.00000 0.03142 0.03140 -3.08673 D41 1.93044 0.00073 0.00000 0.04232 0.04234 1.97278 D42 -1.10490 0.00064 0.00000 0.03548 0.03549 -1.06941 D43 -2.20935 -0.00075 0.00000 0.02480 0.02481 -2.18454 D44 1.03849 -0.00083 0.00000 0.01797 0.01796 1.05645 D45 0.09497 -0.00023 0.00000 0.00743 0.00741 0.10238 D46 -3.01847 -0.00048 0.00000 -0.00667 -0.00669 -3.02516 D47 -1.97447 0.00040 0.00000 0.01212 0.01215 -1.96232 D48 1.19528 0.00015 0.00000 -0.00198 -0.00194 1.19334 D49 2.20988 0.00046 0.00000 0.01995 0.01992 2.22981 D50 -0.90355 0.00020 0.00000 0.00585 0.00583 -0.89773 D51 -3.06816 -0.00023 0.00000 -0.01125 -0.01124 -3.07940 D52 -0.01846 0.00023 0.00000 0.00751 0.00752 -0.01095 D53 -0.03107 0.00002 0.00000 -0.00377 -0.00378 -0.03485 D54 3.01863 0.00049 0.00000 0.01499 0.01497 3.03360 D55 0.05242 -0.00007 0.00000 -0.00213 -0.00214 0.05028 D56 3.12990 0.00020 0.00000 0.00690 0.00689 3.13679 D57 -2.98369 -0.00015 0.00000 -0.00899 -0.00902 -2.99272 D58 0.09378 0.00011 0.00000 0.00003 0.00001 0.09379 D59 -3.14016 -0.00038 0.00000 -0.01641 -0.01634 3.12669 D60 -0.07305 0.00025 0.00000 0.00665 0.00667 -0.06638 D61 0.08993 -0.00078 0.00000 -0.03415 -0.03413 0.05580 D62 -3.12615 -0.00015 0.00000 -0.01109 -0.01113 -3.13728 D63 -3.10566 0.00058 0.00000 0.02056 0.02061 -3.08505 D64 0.11697 -0.00006 0.00000 -0.00265 -0.00262 0.11436 D65 0.11125 0.00002 0.00000 -0.00246 -0.00245 0.10880 D66 -2.94930 -0.00062 0.00000 -0.02567 -0.02568 -2.97498 D67 -0.04711 -0.00008 0.00000 -0.00234 -0.00234 -0.04945 D68 3.00944 0.00060 0.00000 0.02198 0.02201 3.03145 D69 3.02069 0.00041 0.00000 0.01326 0.01322 3.03391 D70 -0.05461 0.00007 0.00000 0.00366 0.00365 -0.05096 D71 0.09162 0.00010 0.00000 0.00347 0.00346 0.09508 D72 -3.10308 -0.00007 0.00000 -0.00630 -0.00630 -3.10938 D73 -3.07759 0.00034 0.00000 0.01728 0.01727 -3.06032 D74 0.01090 0.00017 0.00000 0.00750 0.00751 0.01841 D75 0.01166 -0.00020 0.00000 -0.01154 -0.01155 0.00011 D76 3.14074 -0.00012 0.00000 -0.00660 -0.00662 3.13412 D77 -3.11951 -0.00013 0.00000 -0.00641 -0.00641 -3.12593 D78 0.00956 -0.00005 0.00000 -0.00147 -0.00148 0.00808 D79 -3.05110 -0.00001 0.00000 -0.00090 -0.00090 -3.05200 D80 0.08952 -0.00000 0.00000 -0.00054 -0.00054 0.08899 D81 0.10359 -0.00009 0.00000 -0.00602 -0.00602 0.09757 D82 -3.03898 -0.00008 0.00000 -0.00566 -0.00566 -3.04464 D83 -3.13835 -0.00002 0.00000 -0.00068 -0.00068 -3.13903 D84 0.01218 -0.00005 0.00000 -0.00215 -0.00215 0.01003 D85 0.00421 -0.00002 0.00000 -0.00104 -0.00104 0.00317 D86 -3.12845 -0.00006 0.00000 -0.00250 -0.00250 -3.13095 D87 3.13844 0.00003 0.00000 0.00114 0.00114 3.13958 D88 -0.00255 0.00003 0.00000 0.00126 0.00126 -0.00128 D89 -0.00409 0.00003 0.00000 0.00148 0.00148 -0.00261 D90 3.13810 0.00004 0.00000 0.00161 0.00161 3.13971 D91 -0.00136 -0.00000 0.00000 -0.00009 -0.00009 -0.00145 D92 -3.13987 -0.00001 0.00000 -0.00050 -0.00050 -3.14037 D93 3.13144 0.00003 0.00000 0.00138 0.00137 3.13281 D94 -0.00707 0.00002 0.00000 0.00097 0.00097 -0.00611 D95 -0.00166 0.00002 0.00000 0.00080 0.00080 -0.00086 D96 3.14158 0.00000 0.00000 0.00013 0.00013 -3.14148 D97 3.13687 0.00003 0.00000 0.00119 0.00119 3.13806 D98 -0.00307 0.00001 0.00000 0.00052 0.00052 -0.00255 D99 0.00178 -0.00001 0.00000 -0.00036 -0.00036 0.00142 D100 -3.14048 -0.00001 0.00000 -0.00064 -0.00064 -3.14112 D101 -3.14147 0.00001 0.00000 0.00031 0.00032 -3.14116 D102 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D103 0.00113 -0.00002 0.00000 -0.00079 -0.00079 0.00034 D104 -3.14108 -0.00002 0.00000 -0.00092 -0.00092 3.14119 D105 -3.13979 -0.00001 0.00000 -0.00051 -0.00051 -3.14031 D106 0.00119 -0.00002 0.00000 -0.00064 -0.00064 0.00055 Item Value Threshold Converged? Maximum Force 0.009088 0.000002 NO RMS Force 0.001432 0.000001 NO Maximum Displacement 0.158104 0.000006 NO RMS Displacement 0.030728 0.000004 NO Predicted change in Energy=-8.567473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234239 5.328087 7.764721 2 9 0 -0.209991 7.369941 1.458524 3 9 0 3.081473 10.106038 4.802439 4 8 0 2.779742 5.893703 5.079452 5 1 0 1.832883 5.708777 5.043433 6 7 0 4.828665 6.235581 1.508310 7 7 0 4.804887 8.234405 2.551279 8 7 0 4.712436 7.227706 3.450434 9 7 0 1.905030 7.704680 8.764798 10 7 0 -0.157781 9.190813 15.908412 11 6 0 4.878712 7.588673 1.406355 12 6 0 4.714615 6.047041 2.806792 13 6 0 4.463859 7.504589 4.839813 14 6 0 2.974707 7.287597 5.182556 15 6 0 2.080320 8.067193 4.160314 16 6 0 1.275432 7.360939 3.268877 17 6 0 0.549075 8.062720 2.323985 18 6 0 0.542427 9.459394 2.293001 19 6 0 1.384324 10.124891 3.149794 20 6 0 2.158579 9.451682 4.042525 21 6 0 2.616311 7.809278 6.506381 22 6 0 2.241191 7.092546 7.627183 23 6 0 1.785019 5.492589 9.383528 24 6 0 1.653914 6.831071 9.749733 25 6 0 1.267522 7.317187 11.080078 26 6 0 1.101677 6.441510 12.156447 27 6 0 0.734730 6.917894 13.400256 28 6 0 0.529227 8.288593 13.583828 29 6 0 0.695244 9.173398 12.514069 30 6 0 1.061602 8.686613 11.274677 31 6 0 0.150167 8.784406 14.867579 32 1 0 4.978544 8.108504 0.467907 33 1 0 4.635619 5.106736 3.324142 34 1 0 1.251093 6.282155 3.248278 35 1 0 -0.160874 9.962673 1.637949 36 1 0 2.630862 8.882361 6.634248 37 1 0 1.623188 4.619852 9.993644 38 1 0 1.264638 5.380527 12.033267 39 1 0 0.608823 6.237558 14.229489 40 1 0 0.535936 10.231772 12.660145 41 1 0 1.192478 9.359904 10.440934 42 1 0 4.752324 8.531707 5.030027 43 1 0 5.052129 6.832721 5.461399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.064811 0.000000 3 F 5.685221 5.431549 0.000000 4 O 2.797886 4.922286 4.232203 0.000000 5 H 2.776945 4.447962 4.577440 0.965421 0.000000 6 N 6.833540 5.165008 5.374421 4.131346 4.663617 7 N 6.498837 5.204845 3.397187 3.996468 4.628437 8 N 5.325701 5.312083 3.573899 2.858071 3.624447 9 N 2.599370 7.613607 4.780254 4.198397 4.223434 10 N 9.325348 14.564256 11.604871 11.694715 11.581670 11 C 7.247917 5.093669 4.593536 4.557437 5.102883 12 C 5.590190 5.274433 4.808869 2.988683 3.663518 13 C 4.273576 5.770279 2.946171 2.342782 3.191933 14 C 3.324988 4.900765 2.845962 1.411234 1.953404 15 C 4.529696 3.609897 2.360407 2.461314 2.530464 16 C 5.026372 2.341781 3.626177 2.773790 2.487858 17 C 6.318196 1.343557 4.090345 4.156093 3.818980 18 C 7.061844 2.372403 3.627972 5.048172 4.826725 19 C 6.710383 3.604439 2.368946 4.855278 4.825881 20 C 5.555583 4.076865 1.362859 3.757696 3.888088 21 C 2.808150 5.801884 2.897395 2.394215 2.676954 22 C 1.769825 6.643613 4.215020 2.866740 2.959273 23 C 1.688015 8.385118 6.629561 4.435700 4.345740 24 C 2.556562 8.515202 6.102381 4.894658 4.841574 25 C 3.985305 9.734481 7.104707 6.349853 6.272775 26 C 4.670082 10.817948 8.451615 7.293823 7.187943 27 C 6.044441 11.987569 9.465407 8.629416 8.514952 28 C 6.747864 12.182502 9.323618 9.117276 9.016281 29 C 6.301684 11.238192 8.126078 8.388984 8.313135 30 C 4.997456 9.985360 6.927085 7.009505 6.949157 31 C 8.169461 13.488261 10.566282 10.539368 10.430958 32 H 8.276800 5.333638 5.135873 5.568341 6.048910 33 H 5.053154 5.664148 5.440014 2.672959 3.342715 34 H 4.719648 2.553677 4.515284 2.416787 1.972263 35 H 8.046943 2.599397 4.532920 6.086681 5.802415 36 H 3.750752 6.094750 2.248546 3.372185 3.638557 37 H 2.417246 9.152693 7.692427 5.206687 5.072900 38 H 4.377598 10.860823 8.827016 7.135435 7.020572 39 H 6.727729 12.847190 10.485629 9.410330 9.282325 40 H 7.134111 11.585456 8.260697 9.017783 8.952869 41 H 4.950043 9.306480 5.993134 6.578712 6.547814 42 H 4.907391 6.223335 2.306958 3.294327 4.061065 43 H 3.938238 6.633364 3.877153 2.488249 3.435330 6 7 8 9 10 6 N 0.000000 7 N 2.254695 0.000000 8 N 2.183956 1.352948 0.000000 9 N 7.960057 6.877325 6.029221 0.000000 10 N 15.522918 14.281308 13.519394 7.582545 0.000000 11 C 1.357850 1.316538 2.082354 7.937438 15.435114 12 C 1.317046 2.204087 1.344712 6.792597 14.327456 13 C 3.583626 2.426173 1.438343 4.689685 12.112670 14 C 4.247821 3.342099 2.454290 3.761732 11.334844 15 C 4.235720 3.168630 2.852491 4.622058 12.012053 16 C 4.122074 3.706068 3.444374 5.542536 12.851473 17 C 4.724262 4.265334 4.393144 6.591729 13.649502 18 C 5.420383 4.442507 4.869195 6.842504 13.636049 19 C 5.448365 3.953783 4.422713 6.136516 12.885376 20 C 4.888242 3.272388 3.437852 5.041445 12.092677 21 C 5.687860 4.540201 3.751104 2.370086 9.899617 22 C 6.698509 5.800102 4.854952 1.334871 8.873361 23 C 8.475546 7.957184 6.839737 2.300125 7.747609 24 C 8.851819 7.982212 7.013776 1.340279 6.839586 25 C 10.269876 9.278720 8.371793 2.432507 5.371664 26 C 11.283424 10.449281 9.457820 3.707324 4.818936 27 C 12.595405 11.661890 10.719939 4.845215 3.500512 28 C 12.981454 11.832216 11.014100 5.045477 2.586440 29 C 12.117865 10.817950 10.103120 4.204491 3.499931 30 C 10.750825 9.503386 8.756471 2.824014 4.817947 31 C 14.382452 13.178018 12.393096 6.441218 1.159021 32 H 2.147729 2.094385 3.121231 8.857086 16.308354 33 H 2.146813 3.226188 2.126115 6.618623 14.071966 34 H 3.978527 4.114187 3.593860 5.734388 13.066147 35 H 6.229247 5.336653 5.874887 7.756190 14.291322 36 H 6.173412 4.670852 4.148193 2.540277 9.689261 37 H 9.213390 8.864366 7.691421 3.332515 7.684401 38 H 11.144870 10.515991 9.432095 4.061364 5.617678 39 H 13.402816 12.568808 11.576186 5.804778 3.482553 40 H 12.600019 11.153590 10.549235 4.840903 3.480815 41 H 10.137802 8.750023 8.111934 2.461083 5.634279 42 H 4.204820 2.497066 2.048689 4.768603 11.953360 43 H 4.004176 3.239544 2.077351 4.645104 11.909821 11 12 13 14 15 11 C 0.000000 12 C 2.089206 0.000000 13 C 3.459451 2.514060 0.000000 14 C 4.239761 3.195390 1.543416 0.000000 15 C 3.955283 3.585045 2.541554 1.566102 0.000000 16 C 4.062570 3.710503 3.557322 2.560289 1.393305 17 C 4.451126 4.652719 4.686836 3.828307 2.390991 18 C 4.805113 5.414360 5.068051 4.356858 2.791092 19 C 4.656471 5.276111 4.382428 3.835580 2.395763 20 C 4.221293 4.433051 3.121082 2.578566 1.391692 21 C 5.583671 4.603837 2.506734 1.467348 2.420297 22 C 6.775054 5.517887 3.588797 2.559745 3.604858 23 C 8.809074 7.221039 5.645323 4.720760 5.830759 24 C 8.976928 7.628042 5.697081 4.776192 5.740333 25 C 10.329342 9.052236 7.013743 6.139717 7.007588 26 C 11.451919 10.031200 8.122040 7.270437 8.218195 27 C 12.707328 11.349861 9.355843 8.525536 9.407871 28 C 12.949855 11.776525 9.620488 8.807027 9.552880 29 C 11.974725 10.961782 8.711003 7.905901 8.539751 30 C 10.637649 9.592545 7.374280 6.536907 7.213572 31 C 14.317593 13.182942 10.990995 10.198928 10.903459 32 H 1.077440 3.128845 4.443329 5.188176 4.694175 33 H 3.145952 1.076134 2.841911 3.311871 3.999130 34 H 4.273088 3.499453 3.788032 2.779062 2.169283 35 H 5.575567 6.361507 6.138588 5.436188 3.870158 36 H 5.835865 5.199085 2.911722 2.183784 2.662319 37 H 9.651624 7.952649 6.553860 5.664806 6.791234 38 H 11.439785 9.872914 8.154289 7.313924 8.358642 39 H 13.582718 12.139680 10.229012 9.409941 10.339302 40 H 12.348824 11.491819 9.166444 8.398220 8.906046 41 H 9.917116 9.036628 6.746605 5.926326 6.473450 42 H 3.746503 3.334331 1.083681 2.175086 2.848118 43 H 4.128549 2.788933 1.088043 2.144843 3.471079 16 17 18 19 20 16 C 0.000000 17 C 1.383081 0.000000 18 C 2.427579 1.397034 0.000000 19 C 2.768658 2.373215 1.373234 0.000000 20 C 2.397850 2.733697 2.381773 1.360018 0.000000 21 C 3.532760 4.672273 4.977595 4.259875 2.996264 22 C 4.472087 5.650523 6.077933 5.475067 4.292100 23 C 6.413998 7.613821 8.219194 7.776774 6.658849 24 C 6.513486 7.607849 7.984130 7.381133 6.300358 25 C 7.811328 8.817095 9.073452 8.413457 7.407915 26 C 8.936690 9.980531 10.329954 9.734833 8.718595 27 C 10.155466 11.136825 11.395934 10.760055 9.798702 28 C 10.383428 11.262126 11.351375 10.628840 9.749052 29 C 9.439025 10.251477 10.226210 9.437681 8.601502 30 C 8.117633 8.987036 9.029797 8.257513 7.354775 31 C 11.739777 12.570669 12.598789 11.858606 11.029995 32 H 4.702906 4.802845 4.983474 4.916986 4.747023 33 H 4.046646 5.141790 6.063259 5.981906 5.052758 34 H 1.079256 2.125455 3.392581 3.846306 3.391203 35 H 3.389973 2.141143 1.084904 2.167863 3.379787 36 H 3.934163 4.856338 4.851902 3.903737 2.695219 37 H 7.270280 8.475301 9.159099 8.786398 7.684337 38 H 8.985359 10.098334 10.584494 10.071713 9.012513 39 H 11.038178 12.044742 12.363834 11.767430 10.793821 40 H 9.848068 10.561305 10.395878 9.548716 8.803686 41 H 7.445881 8.245091 8.174428 7.333672 6.471585 42 H 4.069536 5.020947 5.106382 4.173359 2.923871 43 H 4.398819 5.624390 6.105372 5.443776 4.152685 21 22 23 24 25 21 C 0.000000 22 C 1.382251 0.000000 23 C 3.786300 2.419235 0.000000 24 C 3.521708 2.217765 1.393854 0.000000 25 C 4.793755 3.594576 2.544650 1.468137 0.000000 26 C 6.007341 4.715566 3.009400 2.499799 1.397456 27 C 7.201418 5.968944 4.389614 3.765469 2.413820 28 C 7.394316 6.312128 5.199728 4.253184 2.785224 29 C 6.453188 5.531866 4.953408 3.747945 2.414404 30 C 5.091511 4.151709 3.781741 2.473726 1.398427 31 C 8.771681 7.723866 6.601789 5.680592 4.212645 32 H 6.490982 7.731786 9.824963 9.941695 11.270140 33 H 4.637670 5.309698 6.707530 7.290550 8.739835 34 H 3.848527 4.562000 6.208847 6.537010 7.899915 35 H 6.004290 7.062470 9.152166 8.882648 9.909224 36 H 1.080772 2.083555 4.445733 3.855965 4.906513 37 H 4.829051 3.477970 1.077080 2.224843 2.929582 38 H 6.186463 4.826825 2.702679 2.733156 2.158524 39 H 8.133063 6.854639 5.042000 4.638177 3.393858 40 H 6.932911 6.171980 5.895446 4.613582 3.395090 41 H 4.462337 3.762699 4.052818 2.661893 2.141688 42 H 2.695195 3.888727 6.082278 5.896434 7.086750 43 H 2.824688 3.558020 5.277600 5.471534 6.791724 26 27 28 29 30 26 C 0.000000 27 C 1.381540 0.000000 28 C 2.403504 1.398123 0.000000 29 C 2.785011 2.423672 1.398151 0.000000 30 C 2.412387 2.784475 2.402919 1.381039 0.000000 31 C 3.707394 2.445121 1.427422 2.446924 3.707995 32 H 12.427024 13.662839 13.851218 12.829289 11.509254 33 H 9.606247 10.955606 11.499905 10.794399 9.423382 34 H 8.910847 10.184962 10.553221 9.722301 8.380955 35 H 11.163844 12.182966 12.082334 10.938276 9.797413 36 H 6.228229 7.296116 7.284648 6.197065 4.902497 37 H 2.875436 4.204208 5.248413 5.286624 4.300577 38 H 1.080470 2.124372 3.376672 3.865390 3.398070 39 H 2.140562 1.079971 2.151734 3.401366 3.864427 40 H 3.865211 3.401334 2.151553 1.080220 2.140879 41 H 3.386480 3.864005 3.386058 2.140073 1.079618 42 H 8.275386 9.423704 9.542597 8.537127 7.255417 43 H 7.783495 9.037292 9.410104 8.614021 7.290777 31 32 33 34 35 31 C 0.000000 32 H 15.202652 0.000000 33 H 12.918803 4.157678 0.000000 34 H 11.936560 4.995988 3.583627 0.000000 35 H 13.285638 5.587536 7.030627 4.258289 0.000000 36 H 8.599488 6.643360 5.406588 4.486605 5.824420 37 H 6.577883 10.684978 7.334442 6.957130 10.077016 38 H 4.567468 12.449599 9.342769 8.831147 11.449488 39 H 2.665325 14.559397 11.679916 11.000068 13.153547 40 H 2.667668 13.148981 11.412026 10.232017 11.047478 41 H 4.583972 10.740651 8.977382 7.823700 8.926783 42 H 10.863754 4.587288 3.828067 4.527000 6.139492 43 H 10.784922 5.154415 2.778556 4.432708 7.182672 36 37 38 39 40 36 H 0.000000 37 H 5.519957 0.000000 38 H 6.578664 2.206184 0.000000 39 H 8.292847 4.646321 2.447036 0.000000 40 H 6.520818 6.307614 4.945559 4.292074 0.000000 41 H 4.097299 4.780551 4.286743 4.943970 2.473075 42 H 2.682738 7.052063 8.434409 10.347068 8.881827 43 H 3.382179 6.098825 7.722915 9.847670 9.152677 41 42 43 41 H 0.000000 42 H 6.529650 0.000000 43 H 6.788176 1.778347 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356753 0.0584630 0.0556866 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.8723998347 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.8371547232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.033482 0.016438 -0.009578 Rot= 0.999999 -0.000280 -0.000089 0.001083 Ang= -0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36582192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2468. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2856 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3260 2767. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80442438 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000360406 0.001686849 0.002475717 2 9 -0.001494193 -0.001158108 -0.001233133 3 9 0.002272018 0.001936767 0.002761990 4 8 -0.000210451 0.002074479 0.001262666 5 1 0.000512480 -0.000044095 0.000111766 6 7 0.000390661 -0.000855081 -0.001206015 7 7 0.000283382 0.001382434 0.001257777 8 7 -0.000489241 0.000731505 -0.002709451 9 7 -0.000788206 -0.001226906 0.002862402 10 7 -0.000006176 -0.000128567 0.000070039 11 6 -0.000358216 -0.001554876 0.002046944 12 6 0.000069817 0.000526880 0.000304992 13 6 0.000920766 0.000003998 0.001299223 14 6 -0.001751882 -0.002114964 -0.002880418 15 6 0.003005349 0.000355883 0.002835522 16 6 -0.000228079 -0.000551001 -0.000741439 17 6 0.001111767 0.003299809 0.000986405 18 6 -0.000454443 -0.006227575 -0.000118740 19 6 0.001585831 0.009239214 0.001016140 20 6 -0.005318202 -0.007309295 -0.003842770 21 6 -0.000078047 -0.000162378 0.001313393 22 6 0.000731380 -0.001212458 -0.003234024 23 6 0.000459787 -0.002699209 -0.003468527 24 6 0.000272267 0.004465191 0.000117721 25 6 -0.000143836 -0.000092628 0.000376293 26 6 0.000168000 -0.000272023 -0.000621351 27 6 -0.000192602 0.000502201 0.000610337 28 6 0.000171382 -0.000740952 -0.000391041 29 6 -0.000165673 0.000360810 0.000426469 30 6 0.000262805 -0.000643664 -0.000537180 31 6 -0.000051885 0.000418486 0.000088556 32 1 -0.000085425 -0.000049691 0.000192410 33 1 -0.000004571 0.000041738 -0.000295309 34 1 -0.000381820 0.000177692 -0.000108564 35 1 -0.000044558 -0.000031234 -0.000323081 36 1 0.000224284 0.000294529 -0.000403366 37 1 0.000044573 -0.000040623 0.000109764 38 1 -0.000060525 0.000094099 0.000077975 39 1 0.000006297 0.000038184 -0.000047564 40 1 0.000020551 -0.000103528 -0.000023523 41 1 -0.000035981 0.000109194 0.000019869 42 1 -0.000005677 -0.000466765 -0.000312594 43 1 0.000196698 -0.000054320 -0.000126282 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239214 RMS 0.001762441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005324275 RMS 0.000829981 Search for a local minimum. Step number 2 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-03 DEPred=-8.57D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2809D-01 Trust test= 1.25D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00274 0.01185 0.01199 0.01216 Eigenvalues --- 0.01381 0.01528 0.01607 0.01646 0.01716 Eigenvalues --- 0.01720 0.01755 0.01840 0.01874 0.01988 Eigenvalues --- 0.02084 0.02122 0.02122 0.02134 0.02184 Eigenvalues --- 0.02192 0.02213 0.02225 0.02226 0.02238 Eigenvalues --- 0.02256 0.02259 0.02266 0.02270 0.02285 Eigenvalues --- 0.02318 0.02355 0.02417 0.02499 0.02516 Eigenvalues --- 0.02551 0.02590 0.04560 0.05536 0.05654 Eigenvalues --- 0.06459 0.07748 0.09189 0.12632 0.12904 Eigenvalues --- 0.15969 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16122 Eigenvalues --- 0.16452 0.17183 0.17975 0.22002 0.22013 Eigenvalues --- 0.22077 0.22973 0.23454 0.23488 0.23663 Eigenvalues --- 0.23820 0.24057 0.24413 0.24784 0.24905 Eigenvalues --- 0.24968 0.24974 0.24980 0.24998 0.24999 Eigenvalues --- 0.25000 0.26266 0.27900 0.28153 0.29071 Eigenvalues --- 0.34619 0.34900 0.35443 0.35461 0.35788 Eigenvalues --- 0.35872 0.35888 0.35917 0.35951 0.35971 Eigenvalues --- 0.36024 0.36037 0.36296 0.36315 0.36366 Eigenvalues --- 0.40081 0.41280 0.42151 0.42886 0.42934 Eigenvalues --- 0.43321 0.44173 0.44970 0.46078 0.46149 Eigenvalues --- 0.46964 0.47163 0.47280 0.47619 0.47962 Eigenvalues --- 0.48926 0.49290 0.52079 0.52425 0.52671 Eigenvalues --- 0.53947 0.54204 0.54421 0.56332 0.57307 Eigenvalues --- 0.60333 0.64009 1.28787 RFO step: Lambda=-1.78621084D-03 EMin= 2.29918295D-03 Quartic linear search produced a step of 0.38522. Iteration 1 RMS(Cart)= 0.09143801 RMS(Int)= 0.00453917 Iteration 2 RMS(Cart)= 0.00746383 RMS(Int)= 0.00008487 Iteration 3 RMS(Cart)= 0.00004591 RMS(Int)= 0.00008132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34448 -0.00129 -0.00256 -0.01116 -0.01373 3.33075 R2 3.18989 -0.00234 -0.00629 -0.02102 -0.02732 3.16257 R3 2.53895 0.00223 0.00333 0.01175 0.01508 2.55404 R4 2.57543 0.00401 0.00395 0.01800 0.02194 2.59737 R5 1.82438 -0.00050 -0.00185 -0.00478 -0.00664 1.81775 R6 2.66685 -0.00215 -0.00102 -0.00887 -0.00988 2.65696 R7 2.56596 -0.00016 0.00027 0.00016 0.00041 2.56637 R8 2.48886 -0.00047 0.00265 0.00398 0.00663 2.49548 R9 2.55670 -0.00142 0.00067 -0.00252 -0.00184 2.55486 R10 2.48790 0.00017 0.00024 0.00081 0.00103 2.48893 R11 2.54114 0.00011 -0.00217 -0.00382 -0.00598 2.53516 R12 2.71807 0.00031 0.00156 0.00402 0.00559 2.72366 R13 2.52254 0.00198 0.00102 0.00680 0.00783 2.53037 R14 2.53276 -0.00181 -0.00235 -0.00886 -0.01119 2.52157 R15 2.19023 0.00002 0.00035 0.00068 0.00103 2.19126 R16 2.03607 -0.00020 -0.00004 -0.00086 -0.00090 2.03517 R17 2.03360 -0.00018 -0.00058 -0.00177 -0.00235 2.03125 R18 2.91663 0.00076 0.00051 0.00474 0.00526 2.92189 R19 2.04786 -0.00050 -0.00064 -0.00318 -0.00383 2.04404 R20 2.05610 0.00007 -0.00131 -0.00217 -0.00349 2.05262 R21 2.95950 -0.00098 0.00043 -0.00441 -0.00398 2.95552 R22 2.77289 -0.00004 -0.00013 -0.00041 -0.00054 2.77234 R23 2.63297 0.00049 -0.00083 -0.00031 -0.00124 2.63172 R24 2.62992 -0.00074 0.00068 -0.00086 -0.00009 2.62983 R25 2.61364 -0.00015 -0.00045 -0.00160 -0.00223 2.61142 R26 2.03950 -0.00017 -0.00035 -0.00132 -0.00167 2.03783 R27 2.64001 -0.00172 0.00034 -0.00472 -0.00446 2.63556 R28 2.59504 0.00355 0.00452 0.01845 0.02307 2.61810 R29 2.05017 0.00021 0.00020 0.00121 0.00141 2.05158 R30 2.57006 0.00207 0.00180 0.00915 0.01112 2.58119 R31 2.61208 -0.00124 -0.00204 -0.00745 -0.00948 2.60259 R32 2.04236 0.00025 0.00006 0.00108 0.00114 2.04350 R33 2.63400 0.00255 0.00364 0.01436 0.01800 2.65200 R34 2.03539 0.00009 -0.00033 -0.00027 -0.00060 2.03478 R35 2.77438 -0.00010 -0.00007 -0.00051 -0.00058 2.77380 R36 2.64081 -0.00005 0.00042 0.00062 0.00103 2.64184 R37 2.64264 -0.00040 0.00074 0.00014 0.00087 2.64352 R38 2.61073 0.00052 -0.00036 0.00085 0.00049 2.61123 R39 2.04179 -0.00011 -0.00097 -0.00226 -0.00324 2.03856 R40 2.64207 -0.00038 0.00049 -0.00024 0.00025 2.64232 R41 2.04085 -0.00006 -0.00068 -0.00152 -0.00220 2.03865 R42 2.64212 -0.00006 0.00047 0.00069 0.00116 2.64328 R43 2.69744 0.00026 -0.00058 -0.00019 -0.00077 2.69667 R44 2.60979 0.00033 -0.00073 -0.00044 -0.00116 2.60862 R45 2.04132 -0.00011 -0.00058 -0.00151 -0.00209 2.03923 R46 2.04018 0.00005 -0.00063 -0.00099 -0.00163 2.03856 A1 1.54921 0.00067 -0.00075 0.00186 0.00108 1.55029 A2 1.90436 0.00025 0.00629 0.01382 0.02011 1.92448 A3 1.79248 -0.00144 0.00222 -0.00402 -0.00181 1.79067 A4 1.78937 -0.00156 0.00288 -0.00432 -0.00141 1.78796 A5 1.91250 0.00099 -0.00052 0.00460 0.00403 1.91653 A6 2.10661 -0.00074 0.00318 0.00251 0.00559 2.11220 A7 2.25448 -0.00022 -0.00214 -0.00445 -0.00672 2.24775 A8 1.95472 0.00027 -0.00230 -0.00219 -0.00448 1.95024 A9 2.00578 0.00176 -0.00363 0.00423 0.00058 2.00636 A10 2.15267 -0.00083 0.00187 -0.00159 0.00028 2.15295 A11 2.12471 -0.00093 0.00177 -0.00268 -0.00091 2.12380 A12 1.92447 0.00025 -0.00093 -0.00043 -0.00134 1.92313 A13 2.22108 -0.00037 0.00178 0.00053 0.00229 2.22337 A14 2.13762 0.00012 -0.00085 -0.00012 -0.00100 2.13663 A15 1.93284 0.00020 -0.00195 -0.00251 -0.00446 1.92838 A16 1.88179 -0.00037 0.00222 -0.00250 -0.00027 1.88152 A17 1.91721 -0.00005 -0.00113 -0.00098 -0.00211 1.91510 A18 1.92955 0.00008 0.00190 0.00362 0.00552 1.93507 A19 1.88386 0.00011 -0.00030 0.00334 0.00302 1.88689 A20 1.91886 0.00002 -0.00076 -0.00101 -0.00179 1.91707 A21 1.82961 -0.00019 -0.00041 0.00046 -0.00008 1.82953 A22 1.94453 0.00050 0.00287 0.01531 0.01813 1.96266 A23 1.96419 -0.00001 0.00346 0.00236 0.00579 1.96999 A24 1.91354 0.00070 0.00068 0.00934 0.00979 1.92333 A25 1.96711 -0.00031 -0.00538 -0.01686 -0.02224 1.94488 A26 1.84670 -0.00063 -0.00112 -0.00966 -0.01082 1.83589 A27 2.08886 0.00090 -0.00114 0.00377 0.00248 2.09134 A28 2.11572 0.00008 0.00310 0.00701 0.00996 2.12567 A29 2.07442 -0.00095 -0.00172 -0.00830 -0.01016 2.06425 A30 2.07520 -0.00044 -0.00236 -0.00866 -0.01137 2.06383 A31 2.13165 0.00057 0.00011 0.00538 0.00551 2.13716 A32 2.07407 -0.00012 0.00275 0.00426 0.00705 2.08113 A33 2.06593 -0.00043 -0.00190 -0.00568 -0.00753 2.05839 A34 2.09269 -0.00039 0.00080 -0.00045 0.00040 2.09309 A35 2.12342 0.00083 0.00158 0.00644 0.00773 2.13115 A36 2.05753 0.00218 0.00604 0.02525 0.03127 2.08880 A37 2.07174 -0.00124 -0.00309 -0.01436 -0.01757 2.05416 A38 2.15237 -0.00094 -0.00236 -0.01039 -0.01288 2.13949 A39 2.11611 -0.00532 -0.01334 -0.05341 -0.06627 2.04984 A40 2.05843 -0.00196 -0.00384 -0.01820 -0.02241 2.03602 A41 2.11047 -0.00176 -0.00591 -0.02089 -0.02717 2.08330 A42 2.11295 0.00375 0.00995 0.04072 0.05076 2.16371 A43 2.23125 -0.00052 0.00067 -0.00208 -0.00144 2.22981 A44 2.04479 -0.00023 -0.00062 -0.00384 -0.00448 2.04032 A45 2.00706 0.00075 0.00004 0.00597 0.00598 2.01304 A46 1.97139 -0.00044 0.00231 0.00205 0.00433 1.97572 A47 2.19079 -0.00021 0.00016 -0.00100 -0.00085 2.18994 A48 2.11951 0.00065 -0.00264 -0.00129 -0.00394 2.11557 A49 1.95042 0.00016 0.00160 0.00366 0.00524 1.95565 A50 2.09931 -0.00003 -0.00187 -0.00326 -0.00514 2.09417 A51 2.23335 -0.00013 0.00025 -0.00025 -0.00001 2.23334 A52 1.99898 -0.00066 -0.00085 -0.00527 -0.00612 1.99286 A53 2.09369 0.00066 0.00181 0.00704 0.00884 2.10253 A54 2.19049 -0.00000 -0.00094 -0.00181 -0.00276 2.18773 A55 2.11964 0.00023 -0.00207 -0.00256 -0.00462 2.11501 A56 2.08185 -0.00034 0.00055 -0.00091 -0.00036 2.08149 A57 2.08170 0.00011 0.00152 0.00347 0.00498 2.08669 A58 2.10470 -0.00010 -0.00099 -0.00238 -0.00337 2.10133 A59 2.10553 0.00013 0.00149 0.00371 0.00520 2.11072 A60 2.07294 -0.00003 -0.00050 -0.00131 -0.00181 2.07112 A61 2.08898 -0.00006 -0.00101 -0.00214 -0.00315 2.08584 A62 2.10021 0.00003 -0.00101 -0.00172 -0.00273 2.09747 A63 2.09399 0.00003 0.00202 0.00386 0.00588 2.09987 A64 2.09730 0.00011 0.00238 0.00510 0.00748 2.10478 A65 2.09169 0.00008 -0.00089 -0.00123 -0.00212 2.08957 A66 2.09420 -0.00019 -0.00149 -0.00387 -0.00536 2.08884 A67 2.08873 -0.00006 -0.00173 -0.00366 -0.00539 2.08334 A68 2.09331 0.00004 0.00207 0.00416 0.00623 2.09955 A69 2.10114 0.00002 -0.00034 -0.00050 -0.00084 2.10030 A70 2.10495 -0.00000 -0.00017 -0.00038 -0.00055 2.10440 A71 2.07761 0.00011 0.00194 0.00456 0.00650 2.08410 A72 2.10063 -0.00011 -0.00177 -0.00418 -0.00595 2.09468 A73 3.14515 -0.00031 0.00205 -0.02024 -0.01819 3.12695 A74 3.14149 -0.00001 0.00008 -0.00094 -0.00086 3.14063 D1 -0.00922 0.00018 -0.00290 0.01001 0.00712 -0.00210 D2 3.07413 0.00021 -0.00651 0.00518 -0.00135 3.07278 D3 0.00495 -0.00019 0.00398 -0.00941 -0.00544 -0.00050 D4 3.13234 -0.00002 0.00218 0.00080 0.00296 3.13530 D5 -2.87498 -0.00056 0.00141 -0.01178 -0.01039 -2.88537 D6 -0.80666 0.00042 0.00345 0.00749 0.01087 -0.79579 D7 1.26432 -0.00004 0.00627 0.00727 0.01362 1.27794 D8 0.00151 0.00014 -0.00118 0.00568 0.00452 0.00602 D9 3.13537 0.00006 -0.00140 0.00034 -0.00106 3.13431 D10 -0.01203 -0.00009 0.00109 -0.00200 -0.00091 -0.01294 D11 3.13346 -0.00000 0.00206 0.00433 0.00637 3.13984 D12 -0.01629 0.00006 -0.00003 0.00507 0.00506 -0.01123 D13 -3.02247 -0.00009 -0.00333 -0.01312 -0.01661 -3.03908 D14 0.00919 -0.00013 0.00075 -0.00677 -0.00604 0.00315 D15 -3.12481 -0.00005 0.00096 -0.00153 -0.00057 -3.12538 D16 0.01867 0.00004 -0.00076 -0.00191 -0.00267 0.01600 D17 -3.12660 -0.00004 -0.00167 -0.00788 -0.00953 -3.13612 D18 3.00997 0.00017 0.00350 0.01909 0.02251 3.03248 D19 -0.13530 0.00009 0.00259 0.01311 0.01566 -0.11964 D20 1.74238 0.00005 0.00781 0.01753 0.02533 1.76772 D21 -0.37070 0.00007 0.00524 0.01619 0.02143 -0.34928 D22 -2.46153 0.00029 0.00548 0.01947 0.02496 -2.43657 D23 -1.23440 -0.00022 0.00350 -0.00555 -0.00205 -1.23646 D24 2.93570 -0.00020 0.00093 -0.00689 -0.00596 2.92974 D25 0.84487 0.00002 0.00117 -0.00361 -0.00242 0.84244 D26 0.01099 -0.00011 0.00094 -0.00772 -0.00679 0.00420 D27 -3.07505 -0.00011 0.00430 -0.00312 0.00118 -3.07387 D28 -0.00727 -0.00004 0.00222 0.00042 0.00263 -0.00464 D29 3.14145 0.00007 0.00046 0.00632 0.00677 -3.13496 D30 1.20012 0.00063 -0.00443 0.04494 0.04048 1.24059 D31 -0.88905 -0.00021 -0.00793 0.02191 0.01396 -0.87509 D32 -2.94107 0.00031 -0.00360 0.03831 0.03476 -2.90631 D33 -2.99848 0.00036 -0.00169 0.04255 0.04081 -2.95767 D34 1.19553 -0.00049 -0.00519 0.01952 0.01430 1.20984 D35 -0.85649 0.00003 -0.00086 0.03591 0.03510 -0.82139 D36 -0.89916 0.00050 -0.00168 0.04554 0.04383 -0.85533 D37 -2.98833 -0.00035 -0.00518 0.02251 0.01732 -2.97101 D38 1.24284 0.00017 -0.00085 0.03891 0.03811 1.28095 D39 -0.04453 -0.00059 0.01473 -0.15706 -0.14234 -0.18687 D40 -3.08673 -0.00084 0.01209 -0.18602 -0.17409 3.02236 D41 1.97278 -0.00010 0.01631 -0.14191 -0.12543 1.84735 D42 -1.06941 -0.00035 0.01367 -0.17087 -0.15718 -1.22660 D43 -2.18454 -0.00046 0.00956 -0.16268 -0.15305 -2.33759 D44 1.05645 -0.00071 0.00692 -0.19165 -0.18480 0.87165 D45 0.10238 -0.00033 0.00285 -0.01013 -0.00730 0.09507 D46 -3.02516 -0.00027 -0.00258 -0.01414 -0.01672 -3.04188 D47 -1.96232 0.00014 0.00468 -0.00062 0.00417 -1.95814 D48 1.19334 0.00020 -0.00075 -0.00463 -0.00525 1.18809 D49 2.22981 -0.00013 0.00767 0.00373 0.01129 2.24109 D50 -0.89773 -0.00007 0.00225 -0.00028 0.00186 -0.89586 D51 -3.07940 -0.00001 -0.00433 -0.01421 -0.01855 -3.09795 D52 -0.01095 0.00004 0.00289 0.00165 0.00453 -0.00642 D53 -0.03485 0.00029 -0.00146 0.01492 0.01322 -0.02163 D54 3.03360 0.00035 0.00577 0.03078 0.03629 3.06989 D55 0.05028 -0.00037 -0.00083 -0.01983 -0.02078 0.02950 D56 3.13679 0.00015 0.00265 0.01289 0.01543 -3.13097 D57 -2.99272 -0.00072 -0.00348 -0.04922 -0.05274 -3.04546 D58 0.09379 -0.00020 0.00000 -0.01650 -0.01654 0.07725 D59 3.12669 0.00015 -0.00629 -0.00489 -0.01124 3.11545 D60 -0.06638 0.00004 0.00257 0.00210 0.00451 -0.06187 D61 0.05580 0.00006 -0.01315 -0.02028 -0.03352 0.02228 D62 -3.13728 -0.00004 -0.00429 -0.01330 -0.01777 3.12814 D63 -3.08505 -0.00025 0.00794 -0.00613 0.00171 -3.08334 D64 0.11436 -0.00021 -0.00101 -0.01499 -0.01604 0.09832 D65 0.10880 -0.00014 -0.00094 -0.01307 -0.01412 0.09468 D66 -2.97498 -0.00011 -0.00989 -0.02193 -0.03187 -3.00685 D67 -0.04945 0.00015 -0.00090 0.01049 0.00956 -0.03989 D68 3.03145 0.00011 0.00848 0.01974 0.02815 3.05960 D69 3.03391 0.00053 0.00509 0.03793 0.04287 3.07678 D70 -0.05096 -0.00001 0.00141 0.00407 0.00550 -0.04546 D71 0.09508 0.00007 0.00133 0.00630 0.00761 0.10269 D72 -3.10938 0.00006 -0.00243 0.00120 -0.00123 -3.11060 D73 -3.06032 0.00001 0.00665 0.01018 0.01684 -3.04348 D74 0.01841 0.00000 0.00289 0.00508 0.00800 0.02641 D75 0.00011 0.00018 -0.00445 0.00740 0.00293 0.00305 D76 3.13412 0.00007 -0.00255 0.00117 -0.00138 3.13273 D77 -3.12593 -0.00001 -0.00247 -0.00376 -0.00625 -3.13217 D78 0.00808 -0.00012 -0.00057 -0.00999 -0.01056 -0.00249 D79 -3.05200 -0.00011 -0.00034 -0.01010 -0.01044 -3.06244 D80 0.08899 -0.00009 -0.00021 -0.00834 -0.00855 0.08043 D81 0.09757 0.00001 -0.00232 -0.00350 -0.00581 0.09175 D82 -3.04464 0.00004 -0.00218 -0.00174 -0.00392 -3.04856 D83 -3.13903 0.00002 -0.00026 0.00059 0.00033 -3.13870 D84 0.01003 0.00000 -0.00083 -0.00124 -0.00207 0.00796 D85 0.00317 -0.00001 -0.00040 -0.00116 -0.00156 0.00161 D86 -3.13095 -0.00002 -0.00096 -0.00300 -0.00397 -3.13492 D87 3.13958 -0.00002 0.00044 -0.00061 -0.00017 3.13941 D88 -0.00128 -0.00000 0.00049 0.00040 0.00088 -0.00040 D89 -0.00261 0.00000 0.00057 0.00111 0.00168 -0.00093 D90 3.13971 0.00002 0.00062 0.00211 0.00274 -3.14073 D91 -0.00145 0.00001 -0.00003 0.00038 0.00035 -0.00110 D92 -3.14037 -0.00000 -0.00019 -0.00056 -0.00075 -3.14112 D93 3.13281 0.00002 0.00053 0.00221 0.00273 3.13554 D94 -0.00611 0.00001 0.00037 0.00126 0.00163 -0.00448 D95 -0.00086 -0.00000 0.00031 0.00046 0.00077 -0.00009 D96 -3.14148 -0.00001 0.00005 -0.00028 -0.00023 3.14148 D97 3.13806 0.00001 0.00046 0.00140 0.00186 3.13992 D98 -0.00255 0.00001 0.00020 0.00066 0.00086 -0.00169 D99 0.00142 -0.00000 -0.00014 -0.00051 -0.00065 0.00077 D100 -3.14112 -0.00001 -0.00025 -0.00076 -0.00100 3.14106 D101 -3.14116 0.00000 0.00012 0.00023 0.00035 -3.14080 D102 -0.00051 -0.00000 0.00001 -0.00001 -0.00000 -0.00051 D103 0.00034 0.00000 -0.00030 -0.00028 -0.00059 -0.00025 D104 3.14119 -0.00001 -0.00035 -0.00129 -0.00164 3.13955 D105 -3.14031 0.00001 -0.00020 -0.00004 -0.00024 -3.14054 D106 0.00055 -0.00001 -0.00025 -0.00105 -0.00129 -0.00075 Item Value Threshold Converged? Maximum Force 0.005324 0.000002 NO RMS Force 0.000830 0.000001 NO Maximum Displacement 0.583576 0.000006 NO RMS Displacement 0.094253 0.000004 NO Predicted change in Energy=-1.167559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.222388 5.323738 7.776637 2 9 0 -0.003425 7.422900 1.262167 3 9 0 2.772658 10.066153 5.104163 4 8 0 2.751410 5.848418 5.082573 5 1 0 1.811948 5.645549 5.043520 6 7 0 4.836870 6.254415 1.489862 7 7 0 4.833837 8.230298 2.578119 8 7 0 4.695892 7.206008 3.449692 9 7 0 1.909282 7.712572 8.753636 10 7 0 -0.121035 9.205973 15.907363 11 6 0 4.916414 7.608353 1.420070 12 6 0 4.688038 6.040997 2.784528 13 6 0 4.443250 7.449210 4.847680 14 6 0 2.946244 7.237992 5.171845 15 6 0 2.057203 8.032060 4.159350 16 6 0 1.369843 7.350263 3.158272 17 6 0 0.636031 8.088583 2.249396 18 6 0 0.508104 9.473672 2.350809 19 6 0 1.220382 10.159131 3.321505 20 6 0 1.990100 9.421989 4.175819 21 6 0 2.602076 7.778409 6.491605 22 6 0 2.231065 7.079180 7.618636 23 6 0 1.784947 5.504833 9.381831 24 6 0 1.661233 6.854715 9.745131 25 6 0 1.281260 7.344667 11.075581 26 6 0 1.109456 6.465459 12.148843 27 6 0 0.748211 6.944013 13.393777 28 6 0 0.556199 8.317154 13.574682 29 6 0 0.726657 9.206394 12.508502 30 6 0 1.086869 8.716376 11.269270 31 6 0 0.182946 8.816310 14.858388 32 1 0 5.049713 8.146888 0.496998 33 1 0 4.583243 5.094005 3.282134 34 1 0 1.427605 6.279647 3.042820 35 1 0 -0.186005 9.966934 1.677351 36 1 0 2.636372 8.853353 6.604268 37 1 0 1.629019 4.635995 9.998453 38 1 0 1.259572 5.404293 12.025929 39 1 0 0.617024 6.262399 14.219618 40 1 0 0.576738 10.265170 12.653426 41 1 0 1.219300 9.392576 10.439250 42 1 0 4.745438 8.464457 5.066629 43 1 0 5.020628 6.754504 5.450874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.197155 0.000000 3 F 5.471327 5.427187 0.000000 4 O 2.795199 4.966247 4.217844 0.000000 5 H 2.782436 4.555566 4.524200 0.961910 0.000000 6 N 6.872060 4.984542 5.643890 4.173913 4.706310 7 N 6.503256 5.077669 3.741620 4.035113 4.678776 8 N 5.327627 5.188052 3.823157 2.879298 3.645881 9 N 2.599825 7.737213 4.427575 4.202494 4.248179 10 N 9.309785 14.753811 11.217063 11.691886 11.594660 11 C 7.272082 4.925864 4.920265 4.604187 5.159428 12 C 5.613826 5.122213 5.025064 3.011416 3.678494 13 C 4.246016 5.712225 3.115294 2.340947 3.196138 14 C 3.312593 4.901053 2.834292 1.406003 1.959328 15 C 4.521842 3.607066 2.354163 2.470335 2.556822 16 C 5.114970 2.342297 3.623595 2.804852 2.579857 17 C 6.380539 1.351539 4.077457 4.185697 3.893369 18 C 7.042750 2.377492 3.613890 5.063341 4.858521 19 C 6.650807 3.636693 2.365602 4.901801 4.867002 20 C 5.460358 4.057076 1.374470 3.764599 3.878935 21 C 2.796584 5.853378 2.681020 2.394272 2.696357 22 C 1.762559 6.746539 3.941815 2.866557 2.976941 23 C 1.673559 8.532655 6.330850 4.419924 4.340677 24 C 2.556121 8.663406 5.752147 4.892911 4.856948 25 C 3.981571 9.897456 6.729680 6.349508 6.289228 26 C 4.653851 10.985213 8.084476 7.280723 7.186888 27 C 6.029159 12.164303 9.086465 8.619122 8.517297 28 C 6.734542 12.357625 8.928683 9.112054 9.027464 29 C 6.301015 11.410256 7.729783 8.397622 8.341669 30 C 4.999788 10.149085 6.532406 7.019338 6.979662 31 C 8.155280 13.668707 10.169249 10.534323 10.442175 32 H 8.304040 5.161767 5.485848 5.620734 6.116427 33 H 5.082024 5.526440 5.596451 2.677000 3.329678 34 H 4.894330 2.554525 4.516186 2.469617 2.133682 35 H 8.034980 2.584148 4.528418 6.098042 5.830718 36 H 3.742193 6.128031 1.933850 3.370226 3.661367 37 H 2.400322 9.314204 7.399230 5.186098 5.060042 38 H 4.357751 11.023997 8.481346 7.115689 7.008379 39 H 6.705989 13.024103 10.109740 9.392156 9.274111 40 H 7.135054 11.754824 7.864671 9.030766 8.987621 41 H 4.964991 9.465386 5.597302 6.603212 6.595858 42 H 4.855310 6.173368 2.541397 3.289386 4.068432 43 H 3.909784 6.575190 4.017537 2.471030 3.419261 6 7 8 9 10 6 N 0.000000 7 N 2.255754 0.000000 8 N 2.183195 1.351976 0.000000 9 N 7.966142 6.852596 6.012788 0.000000 10 N 15.529226 14.253822 13.505414 7.584738 0.000000 11 C 1.358067 1.317085 2.080836 7.926846 15.421088 12 C 1.320552 2.203838 1.341550 6.793078 14.330145 13 C 3.585723 2.431782 1.441299 4.663352 12.092788 14 C 4.254279 3.357841 2.455219 3.758955 11.337217 15 C 4.244142 3.201451 2.854585 4.607757 12.005774 16 C 4.000594 3.620814 3.341906 5.632971 12.969414 17 C 4.646301 4.213042 4.324595 6.638350 13.724495 18 C 5.462880 4.506619 4.887475 6.786823 13.573785 19 C 5.628562 4.162941 4.562514 5.997357 12.692980 20 C 5.035076 3.472695 3.571994 4.887233 11.921941 21 C 5.686325 4.527729 3.736969 2.366661 9.905038 22 C 6.710613 5.788463 4.844745 1.339013 8.874605 23 C 8.494662 7.938160 6.823333 2.298738 7.740399 24 C 8.865354 7.957620 6.997508 1.334357 6.832130 25 C 10.281878 9.252675 8.356621 2.433350 5.364421 26 C 11.293893 10.420385 9.438546 3.704381 4.811549 27 C 12.605391 11.632941 10.702226 4.844551 3.491442 28 C 12.985450 11.799582 10.994868 5.043693 2.586512 29 C 12.125117 10.790468 10.090511 4.210597 3.502975 30 C 10.759209 9.476927 8.743687 2.830618 4.817743 31 C 14.385403 13.144550 12.374090 6.439447 1.159565 32 H 2.147681 2.093950 3.119110 8.844377 16.289188 33 H 2.150143 3.224092 2.121632 6.629050 14.086693 34 H 3.746385 3.952645 3.421314 5.907513 13.283755 35 H 6.248778 5.387588 5.881906 7.716618 14.250492 36 H 6.144413 4.628922 4.111777 2.539651 9.709543 37 H 9.236109 8.845972 7.674435 3.330682 7.672197 38 H 11.159233 10.489175 9.413093 4.056868 5.605745 39 H 13.410961 12.537091 11.555037 5.800853 3.472441 40 H 12.603970 11.125440 10.537297 4.847659 3.492404 41 H 10.150193 8.730014 8.106892 2.477859 5.633079 42 H 4.205462 2.501065 2.049544 4.712020 11.906046 43 H 3.996683 3.235055 2.077026 4.637521 11.907332 11 12 13 14 15 11 C 0.000000 12 C 2.090575 0.000000 13 C 3.463772 2.509897 0.000000 14 C 4.253769 3.188405 1.546197 0.000000 15 C 3.982244 3.574320 2.550830 1.563996 0.000000 16 C 3.958045 3.586681 3.508521 2.559710 1.392647 17 C 4.386352 4.571404 4.653471 3.821164 2.381354 18 C 4.876360 5.426160 5.081160 4.347532 2.783662 19 C 4.876738 5.410361 4.478812 3.864636 2.434478 20 C 4.409846 4.543750 3.218882 2.583819 1.391646 21 C 5.577234 4.594808 2.490137 1.467061 2.408452 22 C 6.775939 5.521154 3.564952 2.554112 3.592335 23 C 8.810251 7.227712 5.604079 4.698557 5.808211 24 C 8.970553 7.633721 5.663751 4.765827 5.722228 25 C 10.320502 9.057994 6.985403 6.134953 6.993486 26 C 11.441402 10.033783 8.086342 7.255969 8.196613 27 C 12.695862 11.353143 9.324394 8.515747 9.389993 28 C 12.932458 11.776265 9.592865 8.802532 9.538489 29 C 11.960816 10.966675 8.694191 7.913767 8.535676 30 C 10.625435 9.597756 7.355802 6.543813 7.208385 31 C 14.298716 13.182425 10.965101 10.195883 10.890239 32 H 1.076964 3.130236 4.447807 5.206234 4.730869 33 H 3.146463 1.074889 2.831523 3.293548 3.972726 34 H 4.070695 3.279343 3.703986 2.785218 2.171171 35 H 5.627057 6.355715 6.149790 5.428590 3.864717 36 H 5.798665 5.168084 2.884792 2.181111 2.643404 37 H 9.655596 7.960675 6.508805 5.639292 6.768436 38 H 11.433050 9.877413 8.114479 7.292859 8.332134 39 H 13.569259 12.140159 10.192240 9.393575 10.315756 40 H 12.332062 11.495286 9.154738 8.411446 8.906621 41 H 9.909476 9.047652 6.740637 5.947279 6.479987 42 H 3.749605 3.329330 1.081657 2.179997 2.869971 43 H 4.121565 2.780128 1.086198 2.148183 3.475928 16 17 18 19 20 16 C 0.000000 17 C 1.381902 0.000000 18 C 2.429703 1.394676 0.000000 19 C 2.817574 2.403758 1.385440 0.000000 20 C 2.390014 2.706027 2.351520 1.365905 0.000000 21 C 3.579499 4.685923 4.940124 4.198386 2.904950 22 C 4.550828 5.691376 6.037565 5.382649 4.171308 23 C 6.504661 7.672510 8.174184 7.662165 6.518340 24 C 6.611897 7.665476 7.928723 7.237161 6.141359 25 C 7.917806 8.880950 9.013994 8.249279 7.240472 26 C 9.037756 10.042794 10.267056 9.569609 8.549018 27 C 10.262408 11.203564 11.331548 10.583506 9.625664 28 C 10.492783 11.327874 11.283403 10.438471 9.571592 29 C 9.554356 10.320222 10.163560 9.249454 8.430681 30 C 8.230105 9.052928 8.969249 8.078759 7.185455 31 C 11.851191 12.638099 12.529062 11.661009 10.851265 32 H 4.610687 4.749199 5.081651 5.166307 4.951852 33 H 3.928355 5.061080 6.054387 6.079957 5.123915 34 H 1.078371 2.127995 3.395020 3.894998 3.387389 35 H 3.385374 2.128657 1.085652 2.172120 3.357788 36 H 3.967147 4.852952 4.796481 3.806129 2.576505 37 H 7.363592 8.541327 9.118444 8.674886 7.545806 38 H 9.079334 10.157501 10.522952 9.918520 8.848717 39 H 11.140178 12.108738 12.296047 11.589540 10.618204 40 H 9.964118 10.629435 10.333204 9.354693 8.635877 41 H 7.563488 8.313502 8.120053 7.158904 6.310750 42 H 4.034587 4.996530 5.133146 4.282919 3.049967 43 H 4.351917 5.590521 6.112868 5.528794 4.233833 21 22 23 24 25 21 C 0.000000 22 C 1.377233 0.000000 23 C 3.766996 2.405503 0.000000 24 C 3.510532 2.212934 1.403379 0.000000 25 C 4.790149 3.594869 2.550975 1.467831 0.000000 26 C 5.996340 4.707168 3.005901 2.496759 1.398003 27 C 7.195347 5.964007 4.386544 3.762207 2.412198 28 C 7.392283 6.309694 5.196053 4.245620 2.777940 29 C 6.462151 5.540675 4.959597 3.747005 2.413893 30 C 5.099188 4.161337 3.789953 2.473595 1.398888 31 C 8.771117 7.721815 6.597345 5.672617 4.204957 32 H 6.485523 7.733208 9.827483 9.933755 11.258384 33 H 4.629444 5.317792 6.723507 7.308118 8.758218 34 H 3.939516 4.714117 6.396178 6.730993 8.104378 35 H 5.978300 7.034217 9.118882 8.842357 9.866908 36 H 1.081375 2.083484 4.433099 3.848438 4.909695 37 H 4.808284 3.463400 1.076762 2.233367 2.935650 38 H 6.169886 4.813863 2.697662 2.732599 2.160714 39 H 8.121632 6.844357 5.034097 4.632736 3.390794 40 H 6.946512 6.183563 5.901179 4.611455 3.393419 41 H 4.483471 3.785675 4.068493 2.667929 2.145387 42 H 2.663685 3.841068 6.012058 5.830264 7.025807 43 H 2.825048 3.547713 5.242493 5.453093 6.780007 26 27 28 29 30 26 C 0.000000 27 C 1.381801 0.000000 28 C 2.401642 1.398253 0.000000 29 C 2.790809 2.429516 1.398765 0.000000 30 C 2.416771 2.787380 2.399148 1.380423 0.000000 31 C 3.704937 2.443380 1.427016 2.443307 3.702544 32 H 12.414440 13.648324 13.829190 12.809668 11.492184 33 H 9.621154 10.971569 11.512703 10.812533 9.441427 34 H 9.113473 10.394483 10.762477 9.932589 8.586515 35 H 11.117135 12.136122 12.034082 10.896110 9.756486 36 H 6.227023 7.301244 7.293923 6.215435 4.917517 37 H 2.870724 4.198928 5.243214 5.291801 4.307947 38 H 1.078757 2.122083 3.373148 3.869477 3.401801 39 H 2.138185 1.078806 2.154452 3.406912 3.866175 40 H 3.869909 3.406994 2.154971 1.079113 2.138899 41 H 3.391575 3.866085 3.380410 2.135220 1.078758 42 H 8.208173 9.361141 9.484640 8.490144 7.205647 43 H 7.761675 9.021040 9.400492 8.617428 7.292265 31 32 33 34 35 31 C 0.000000 32 H 15.178375 0.000000 33 H 12.931660 4.158686 0.000000 34 H 12.148724 4.804941 3.379507 0.000000 35 H 13.236306 5.667322 7.004747 4.250215 0.000000 36 H 8.611108 6.604699 5.381410 4.557301 5.786224 37 H 6.571539 10.691359 7.351609 7.150034 10.047585 38 H 4.563311 12.441996 9.359329 9.027222 11.401775 39 H 2.668129 14.543395 11.692930 11.206166 13.102553 40 H 2.667607 13.125295 11.428655 10.438972 11.006587 41 H 4.575466 10.727170 9.001008 8.027509 8.892449 42 H 10.808269 4.590747 3.817155 4.458387 6.169584 43 H 10.777548 5.145918 2.766224 4.351325 7.188060 36 37 38 39 40 36 H 0.000000 37 H 5.506483 0.000000 38 H 6.571606 2.199417 0.000000 39 H 8.293634 4.635467 2.441615 0.000000 40 H 6.544283 6.312194 4.948550 4.298460 0.000000 41 H 4.123827 4.794500 4.292502 4.944889 2.465134 42 H 2.638888 6.977971 8.363476 10.279595 8.841953 43 H 3.379373 6.055705 7.694151 9.824702 9.162407 41 42 43 41 H 0.000000 42 H 6.493082 0.000000 43 H 6.803926 1.774067 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3408742 0.0587693 0.0556633 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2824.4088605805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2824.3736320030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.88D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.051245 -0.011701 0.009217 Rot= 0.999998 -0.000088 0.000122 -0.002100 Ang= -0.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3037 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2486 2427. Error on total polarization charges = 0.00977 SCF Done: E(RPW6B95D3) = -1756.80247640 A.U. after 14 cycles NFock= 14 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 -0.000042976 -0.000621122 -0.001452668 2 9 -0.000141287 0.001486421 0.001917168 3 9 0.005038596 0.005812815 -0.003748621 4 8 0.003328010 -0.000071909 -0.000651329 5 1 -0.003772040 0.000931727 -0.001339546 6 7 -0.000557727 -0.000678436 0.001349130 7 7 -0.000733537 0.001389753 0.001363319 8 7 0.000734078 0.001999940 0.000849987 9 7 -0.000582634 -0.001893983 0.001873865 10 7 0.000386709 0.000097295 -0.001467302 11 6 0.000088815 -0.002589963 0.002412879 12 6 0.001001236 0.000421465 -0.004070212 13 6 -0.001444506 -0.000061668 -0.003588383 14 6 -0.001978082 0.003453621 -0.001069233 15 6 0.001444525 0.000757215 0.002122314 16 6 0.000012186 -0.000903672 0.000235912 17 6 -0.000143776 0.001371553 -0.002068861 18 6 0.000924386 -0.002179180 -0.001048523 19 6 -0.001376371 -0.000538488 -0.000476344 20 6 -0.001785393 -0.003091457 -0.001191214 21 6 -0.000218795 -0.002720089 0.006485681 22 6 0.001994482 0.001529240 -0.003392646 23 6 -0.000520160 -0.000396069 0.002312370 24 6 -0.000358347 0.000711620 0.000256037 25 6 0.000128232 -0.000723204 -0.000299841 26 6 -0.000221977 0.002070947 -0.000284780 27 6 0.000117008 0.001382265 -0.001053760 28 6 -0.000193708 0.000857852 0.000444244 29 6 0.000188111 -0.002319362 0.000207508 30 6 0.000253169 -0.000978511 -0.000285858 31 6 -0.000655556 -0.000506862 0.002678370 32 1 -0.000111226 0.000067218 -0.000137185 33 1 -0.000325550 -0.000930028 -0.000168576 34 1 0.000782049 -0.000974651 0.000437416 35 1 -0.000140855 0.000135866 -0.000262994 36 1 -0.001126883 -0.003520014 0.001406784 37 1 -0.000216700 0.000002010 0.000858725 38 1 0.000263796 -0.000870457 -0.000406931 39 1 -0.000207077 0.000082353 0.000888272 40 1 -0.000183473 0.000414969 0.000558875 41 1 0.000286026 -0.000113126 -0.000949001 42 1 -0.000498244 0.002368980 -0.000091103 43 1 0.000565464 -0.000662872 0.000846054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006485681 RMS 0.001668181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014298043 RMS 0.002335402 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= 1.95D-03 DEPred=-1.17D-03 R=-1.67D+00 Trust test=-1.67D+00 RLast= 4.37D-01 DXMaxT set to 2.14D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00820 0.01183 0.01203 0.01215 Eigenvalues --- 0.01449 0.01527 0.01604 0.01646 0.01716 Eigenvalues --- 0.01720 0.01747 0.01842 0.01872 0.01990 Eigenvalues --- 0.02070 0.02115 0.02122 0.02126 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02226 0.02253 Eigenvalues --- 0.02255 0.02258 0.02266 0.02271 0.02287 Eigenvalues --- 0.02347 0.02361 0.02491 0.02497 0.02550 Eigenvalues --- 0.02586 0.03255 0.04560 0.05509 0.05912 Eigenvalues --- 0.07073 0.07574 0.08997 0.09720 0.12627 Eigenvalues --- 0.15987 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16126 Eigenvalues --- 0.16306 0.16944 0.19376 0.22001 0.22039 Eigenvalues --- 0.22110 0.22977 0.23461 0.23515 0.23665 Eigenvalues --- 0.23814 0.24062 0.24483 0.24863 0.24965 Eigenvalues --- 0.24985 0.24986 0.24998 0.24999 0.25000 Eigenvalues --- 0.26260 0.27841 0.27965 0.28405 0.32799 Eigenvalues --- 0.34676 0.34910 0.35446 0.35501 0.35790 Eigenvalues --- 0.35873 0.35892 0.35946 0.35954 0.35972 Eigenvalues --- 0.36024 0.36295 0.36313 0.36363 0.38025 Eigenvalues --- 0.40112 0.41286 0.42127 0.42522 0.42960 Eigenvalues --- 0.43743 0.44234 0.45013 0.46078 0.46230 Eigenvalues --- 0.46975 0.47151 0.47276 0.47523 0.47987 Eigenvalues --- 0.48925 0.49003 0.52046 0.52278 0.52677 Eigenvalues --- 0.54109 0.54210 0.54498 0.56247 0.57415 Eigenvalues --- 0.60295 0.63927 1.28812 RFO step: Lambda=-1.35520523D-03 EMin= 2.27404016D-03 Quartic linear search produced a step of -0.73010. Iteration 1 RMS(Cart)= 0.10288466 RMS(Int)= 0.00547028 Iteration 2 RMS(Cart)= 0.00972065 RMS(Int)= 0.00006126 Iteration 3 RMS(Cart)= 0.00007670 RMS(Int)= 0.00005113 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33075 0.00149 0.01002 -0.01271 -0.00268 3.32807 R2 3.16257 0.00286 0.01994 -0.02277 -0.00283 3.15974 R3 2.55404 -0.00206 -0.01101 0.01314 0.00213 2.55617 R4 2.59737 0.00306 -0.01602 0.02451 0.00849 2.60586 R5 1.81775 0.00354 0.00484 -0.00339 0.00146 1.81920 R6 2.65696 -0.00066 0.00722 -0.01281 -0.00559 2.65137 R7 2.56637 -0.00075 -0.00030 -0.00056 -0.00084 2.56553 R8 2.49548 -0.00318 -0.00484 0.00163 -0.00321 2.49227 R9 2.55486 -0.00174 0.00134 -0.00542 -0.00409 2.55077 R10 2.48893 0.00029 -0.00076 0.00106 0.00031 2.48924 R11 2.53516 0.00225 0.00436 -0.00215 0.00219 2.53735 R12 2.72366 -0.00148 -0.00408 0.00335 -0.00073 2.72293 R13 2.53037 0.00161 -0.00571 0.00996 0.00425 2.53462 R14 2.52157 0.00017 0.00817 -0.01075 -0.00258 2.51899 R15 2.19126 -0.00140 -0.00075 0.00034 -0.00041 2.19085 R16 2.03517 0.00014 0.00066 -0.00117 -0.00051 2.03466 R17 2.03125 0.00077 0.00172 -0.00147 0.00025 2.03150 R18 2.92189 -0.00080 -0.00384 0.00591 0.00207 2.92396 R19 2.04404 0.00207 0.00279 -0.00256 0.00023 2.04427 R20 2.05262 0.00119 0.00255 -0.00088 0.00167 2.05429 R21 2.95552 0.00097 0.00291 -0.00628 -0.00338 2.95215 R22 2.77234 0.00499 0.00040 0.00326 0.00366 2.77600 R23 2.63172 0.00122 0.00091 0.00116 0.00213 2.63385 R24 2.62983 0.00354 0.00006 0.00028 0.00029 2.63012 R25 2.61142 0.00037 0.00163 -0.00210 -0.00037 2.61105 R26 2.03783 0.00096 0.00122 -0.00088 0.00034 2.03816 R27 2.63556 -0.00360 0.00325 -0.01007 -0.00678 2.62877 R28 2.61810 -0.00082 -0.01684 0.02258 0.00568 2.62379 R29 2.05158 0.00031 -0.00103 0.00186 0.00082 2.05241 R30 2.58119 0.00148 -0.00812 0.01302 0.00480 2.58599 R31 2.60259 0.00092 0.00692 -0.00852 -0.00160 2.60099 R32 2.04350 -0.00339 -0.00083 -0.00095 -0.00179 2.04172 R33 2.65200 -0.00042 -0.01314 0.01751 0.00436 2.65637 R34 2.03478 0.00052 0.00044 0.00035 0.00079 2.03558 R35 2.77380 -0.00021 0.00042 -0.00086 -0.00043 2.77336 R36 2.64184 -0.00074 -0.00075 0.00003 -0.00072 2.64112 R37 2.64352 -0.00127 -0.00064 -0.00139 -0.00203 2.64149 R38 2.61123 0.00092 -0.00036 0.00222 0.00186 2.61308 R39 2.03856 0.00094 0.00236 -0.00162 0.00074 2.03929 R40 2.64232 -0.00108 -0.00018 -0.00158 -0.00176 2.64056 R41 2.03865 0.00065 0.00161 -0.00104 0.00056 2.03921 R42 2.64328 -0.00057 -0.00085 0.00017 -0.00068 2.64260 R43 2.69667 0.00102 0.00056 0.00105 0.00161 2.69828 R44 2.60862 0.00126 0.00085 0.00088 0.00173 2.61035 R45 2.03923 0.00051 0.00153 -0.00125 0.00028 2.03950 R46 2.03856 0.00070 0.00119 -0.00026 0.00093 2.03948 A1 1.55029 0.00123 -0.00079 0.00509 0.00429 1.55458 A2 1.92448 -0.00298 -0.01469 0.00894 -0.00575 1.91873 A3 1.79067 -0.00095 0.00132 -0.01016 -0.00884 1.78183 A4 1.78796 -0.00182 0.00103 -0.01177 -0.01075 1.77721 A5 1.91653 0.00034 -0.00294 0.00805 0.00513 1.92166 A6 2.11220 -0.00115 -0.00408 -0.00145 -0.00547 2.10673 A7 2.24775 0.00080 0.00491 -0.00385 0.00113 2.24889 A8 1.95024 0.00221 0.00327 0.00167 0.00492 1.95516 A9 2.00636 0.00202 -0.00042 0.01292 0.01251 2.01887 A10 2.15295 -0.00102 -0.00020 -0.00573 -0.00594 2.14701 A11 2.12380 -0.00100 0.00067 -0.00725 -0.00658 2.11722 A12 1.92313 0.00041 0.00098 0.00098 0.00194 1.92507 A13 2.22337 -0.00078 -0.00167 -0.00250 -0.00415 2.21922 A14 2.13663 0.00037 0.00073 0.00146 0.00221 2.13884 A15 1.92838 0.00069 0.00326 -0.00095 0.00229 1.93067 A16 1.88152 -0.00002 0.00020 -0.00703 -0.00684 1.87467 A17 1.91510 -0.00015 0.00154 0.00055 0.00208 1.91718 A18 1.93507 -0.00107 -0.00403 0.00045 -0.00358 1.93149 A19 1.88689 0.00011 -0.00221 0.00640 0.00419 1.89107 A20 1.91707 0.00045 0.00130 0.00056 0.00189 1.91896 A21 1.82953 0.00456 0.00006 0.00110 0.00124 1.83078 A22 1.96266 -0.00406 -0.01324 0.00773 -0.00543 1.95723 A23 1.96999 -0.00541 -0.00423 -0.01158 -0.01577 1.95421 A24 1.92333 -0.00536 -0.00714 0.00795 0.00090 1.92423 A25 1.94488 -0.00013 0.01623 -0.01427 0.00188 1.94675 A26 1.83589 0.00984 0.00790 0.00892 0.01680 1.85269 A27 2.09134 -0.01201 -0.00181 -0.00694 -0.00867 2.08267 A28 2.12567 0.01430 -0.00727 0.02148 0.01430 2.13997 A29 2.06425 -0.00238 0.00742 -0.01364 -0.00608 2.05817 A30 2.06383 0.00217 0.00830 -0.00853 -0.00001 2.06382 A31 2.13716 -0.00195 -0.00403 0.00572 0.00165 2.13881 A32 2.08113 -0.00019 -0.00515 0.00387 -0.00133 2.07980 A33 2.05839 0.00078 0.00550 -0.00510 0.00031 2.05871 A34 2.09309 -0.00091 -0.00029 -0.00203 -0.00240 2.09069 A35 2.13115 0.00011 -0.00564 0.00700 0.00149 2.13265 A36 2.08880 -0.00048 -0.02283 0.03047 0.00766 2.09646 A37 2.05416 0.00023 0.01283 -0.01767 -0.00479 2.04937 A38 2.13949 0.00026 0.00940 -0.01240 -0.00294 2.13655 A39 2.04984 0.00244 0.04839 -0.06293 -0.01478 2.03505 A40 2.03602 0.00700 0.01636 -0.01720 -0.00078 2.03524 A41 2.08330 -0.00515 0.01983 -0.03205 -0.01214 2.07116 A42 2.16371 -0.00192 -0.03706 0.04915 0.01196 2.17566 A43 2.22981 -0.00317 0.00105 -0.00784 -0.00679 2.22303 A44 2.04032 0.00361 0.00327 0.00017 0.00345 2.04376 A45 2.01304 -0.00044 -0.00437 0.00768 0.00331 2.01636 A46 1.97572 -0.00255 -0.00316 -0.00223 -0.00540 1.97032 A47 2.18994 0.00108 0.00062 -0.00053 0.00010 2.19004 A48 2.11557 0.00148 0.00288 0.00271 0.00559 2.12117 A49 1.95565 -0.00093 -0.00382 0.00256 -0.00129 1.95436 A50 2.09417 0.00119 0.00375 -0.00109 0.00265 2.09683 A51 2.23334 -0.00026 0.00001 -0.00137 -0.00136 2.23198 A52 1.99286 0.00004 0.00447 -0.00709 -0.00265 1.99021 A53 2.10253 -0.00023 -0.00646 0.00845 0.00200 2.10454 A54 2.18773 0.00020 0.00201 -0.00147 0.00055 2.18827 A55 2.11501 0.00135 0.00338 -0.00005 0.00333 2.11834 A56 2.08149 -0.00060 0.00026 -0.00266 -0.00239 2.07909 A57 2.08669 -0.00075 -0.00364 0.00270 -0.00094 2.08575 A58 2.10133 0.00056 0.00246 -0.00190 0.00057 2.10189 A59 2.11072 -0.00061 -0.00379 0.00310 -0.00069 2.11003 A60 2.07112 0.00005 0.00132 -0.00120 0.00013 2.07125 A61 2.08584 0.00059 0.00230 -0.00146 0.00084 2.08668 A62 2.09747 0.00036 0.00199 -0.00071 0.00128 2.09876 A63 2.09987 -0.00095 -0.00429 0.00217 -0.00212 2.09775 A64 2.10478 -0.00141 -0.00546 0.00348 -0.00198 2.10280 A65 2.08957 0.00027 0.00155 -0.00054 0.00100 2.09057 A66 2.08884 0.00115 0.00391 -0.00294 0.00097 2.08981 A67 2.08334 0.00104 0.00394 -0.00237 0.00156 2.08490 A68 2.09955 -0.00104 -0.00455 0.00250 -0.00205 2.09749 A69 2.10030 0.00000 0.00062 -0.00012 0.00049 2.10079 A70 2.10440 -0.00003 0.00040 -0.00046 -0.00005 2.10435 A71 2.08410 -0.00071 -0.00474 0.00357 -0.00117 2.08293 A72 2.09468 0.00074 0.00434 -0.00312 0.00123 2.09591 A73 3.12695 0.00132 0.01328 -0.01426 -0.00098 3.12598 A74 3.14063 0.00005 0.00063 -0.00079 -0.00016 3.14047 D1 -0.00210 -0.00015 -0.00520 0.01680 0.01160 0.00950 D2 3.07278 0.00015 0.00099 0.01607 0.01705 3.08983 D3 -0.00050 0.00010 0.00397 -0.01742 -0.01348 -0.01397 D4 3.13530 0.00008 -0.00216 -0.00003 -0.00219 3.13311 D5 -2.88537 0.00259 0.00758 -0.00283 0.00479 -2.88059 D6 -0.79579 -0.00322 -0.00794 0.01166 0.00372 -0.79206 D7 1.27794 0.00283 -0.00995 0.02052 0.01055 1.28849 D8 0.00602 -0.00021 -0.00330 0.00784 0.00454 0.01057 D9 3.13431 0.00012 0.00077 0.00314 0.00392 3.13823 D10 -0.01294 0.00014 0.00067 -0.00297 -0.00228 -0.01522 D11 3.13984 -0.00018 -0.00465 0.00279 -0.00184 3.13800 D12 -0.01123 -0.00010 -0.00370 0.00666 0.00293 -0.00829 D13 -3.03908 -0.00000 0.01212 -0.01636 -0.00414 -3.04322 D14 0.00315 0.00020 0.00441 -0.00912 -0.00471 -0.00156 D15 -3.12538 -0.00012 0.00042 -0.00452 -0.00410 -3.12948 D16 0.01600 -0.00000 0.00195 -0.00222 -0.00027 0.01573 D17 -3.13612 0.00029 0.00695 -0.00767 -0.00073 -3.13686 D18 3.03248 -0.00028 -0.01643 0.02340 0.00703 3.03951 D19 -0.11964 0.00001 -0.01143 0.01795 0.00656 -0.11308 D20 1.76772 -0.00064 -0.01850 0.01435 -0.00415 1.76356 D21 -0.34928 0.00026 -0.01564 0.01882 0.00316 -0.34611 D22 -2.43657 -0.00018 -0.01822 0.02200 0.00377 -2.43280 D23 -1.23646 -0.00046 0.00150 -0.01434 -0.01284 -1.24929 D24 2.92974 0.00045 0.00435 -0.00988 -0.00552 2.92422 D25 0.84244 0.00001 0.00177 -0.00669 -0.00491 0.83753 D26 0.00420 0.00016 0.00495 -0.01116 -0.00620 -0.00200 D27 -3.07387 -0.00012 -0.00086 -0.01034 -0.01120 -3.08507 D28 -0.00464 -0.00008 -0.00192 -0.00233 -0.00424 -0.00887 D29 -3.13496 -0.00015 -0.00494 0.00765 0.00271 -3.13225 D30 1.24059 -0.00044 -0.02955 0.05890 0.02938 1.26997 D31 -0.87509 0.00454 -0.01019 0.04481 0.03463 -0.84046 D32 -2.90631 -0.00419 -0.02538 0.03752 0.01211 -2.89420 D33 -2.95767 -0.00071 -0.02980 0.04979 0.02003 -2.93764 D34 1.20984 0.00428 -0.01044 0.03570 0.02528 1.23511 D35 -0.82139 -0.00446 -0.02563 0.02841 0.00276 -0.81863 D36 -0.85533 -0.00073 -0.03200 0.05482 0.02283 -0.83250 D37 -2.97101 0.00425 -0.01264 0.04073 0.02808 -2.94293 D38 1.28095 -0.00448 -0.02783 0.03343 0.00556 1.28652 D39 -0.18687 0.00287 0.10392 0.04692 0.15084 -0.03604 D40 3.02236 0.00455 0.12711 0.03142 0.15865 -3.10217 D41 1.84735 0.00259 0.09158 0.05819 0.14962 1.99697 D42 -1.22660 0.00427 0.11476 0.04269 0.15743 -1.06917 D43 -2.33759 0.00536 0.11174 0.05063 0.16233 -2.17526 D44 0.87165 0.00704 0.13492 0.03513 0.17014 1.04179 D45 0.09507 0.00143 0.00533 -0.01301 -0.00763 0.08744 D46 -3.04188 0.00138 0.01221 -0.01461 -0.00236 -3.04424 D47 -1.95814 -0.00070 -0.00305 0.00301 -0.00009 -1.95823 D48 1.18809 -0.00074 0.00383 0.00142 0.00518 1.19327 D49 2.24109 -0.00015 -0.00824 -0.00430 -0.01252 2.22858 D50 -0.89586 -0.00019 -0.00136 -0.00590 -0.00725 -0.90311 D51 -3.09795 -0.00023 0.01354 -0.01081 0.00271 -3.09523 D52 -0.00642 0.00047 -0.00331 0.01407 0.01074 0.00433 D53 -0.02163 -0.00119 -0.00965 0.00550 -0.00394 -0.02557 D54 3.06989 -0.00048 -0.02650 0.03038 0.00409 3.07399 D55 0.02950 0.00389 0.01517 0.01019 0.02547 0.05497 D56 -3.13097 -0.00125 -0.01126 0.00402 -0.00721 -3.13818 D57 -3.04546 0.00592 0.03851 -0.00530 0.03329 -3.01216 D58 0.07725 0.00077 0.01207 -0.01147 0.00061 0.07787 D59 3.11545 0.00115 0.00820 0.01330 0.02156 3.13702 D60 -0.06187 0.00050 -0.00329 0.00900 0.00581 -0.05606 D61 0.02228 0.00053 0.02447 -0.01083 0.01372 0.03600 D62 3.12814 -0.00012 0.01298 -0.01513 -0.00203 3.12610 D63 -3.08334 -0.00019 -0.00125 -0.01794 -0.01910 -3.10244 D64 0.09832 -0.00057 0.01171 -0.02867 -0.01691 0.08141 D65 0.09468 0.00044 0.01031 -0.01350 -0.00313 0.09156 D66 -3.00685 0.00006 0.02327 -0.02423 -0.00093 -3.00778 D67 -0.03989 -0.00075 -0.00698 0.00628 -0.00065 -0.04054 D68 3.05960 -0.00035 -0.02055 0.01750 -0.00298 3.05662 D69 3.07678 -0.00508 -0.03130 -0.00044 -0.03155 3.04523 D70 -0.04546 0.00007 -0.00402 0.00571 0.00163 -0.04382 D71 0.10269 -0.00037 -0.00556 0.00349 -0.00206 0.10063 D72 -3.11060 -0.00019 0.00090 0.00252 0.00342 -3.10718 D73 -3.04348 -0.00031 -0.01229 0.00505 -0.00726 -3.05073 D74 0.02641 -0.00014 -0.00584 0.00407 -0.00177 0.02464 D75 0.00305 -0.00004 -0.00214 0.01542 0.01328 0.01632 D76 3.13273 0.00003 0.00101 0.00495 0.00595 3.13868 D77 -3.13217 -0.00001 0.00456 -0.00368 0.00089 -3.13128 D78 -0.00249 0.00006 0.00771 -0.01415 -0.00644 -0.00892 D79 -3.06244 0.00004 0.00762 -0.01511 -0.00749 -3.06993 D80 0.08043 -0.00001 0.00625 -0.01324 -0.00700 0.07344 D81 0.09175 -0.00004 0.00424 -0.00392 0.00032 0.09207 D82 -3.04856 -0.00009 0.00286 -0.00206 0.00081 -3.04775 D83 -3.13870 -0.00004 -0.00024 0.00071 0.00046 -3.13824 D84 0.00796 0.00000 0.00151 -0.00110 0.00041 0.00837 D85 0.00161 0.00001 0.00114 -0.00117 -0.00003 0.00158 D86 -3.13492 0.00005 0.00290 -0.00298 -0.00008 -3.13500 D87 3.13941 0.00003 0.00013 -0.00107 -0.00094 3.13847 D88 -0.00040 0.00001 -0.00064 0.00033 -0.00032 -0.00072 D89 -0.00093 -0.00003 -0.00123 0.00077 -0.00046 -0.00139 D90 -3.14073 -0.00004 -0.00200 0.00217 0.00016 -3.14057 D91 -0.00110 0.00001 -0.00025 0.00069 0.00043 -0.00067 D92 -3.14112 0.00002 0.00055 -0.00044 0.00011 -3.14101 D93 3.13554 -0.00003 -0.00199 0.00247 0.00048 3.13602 D94 -0.00448 -0.00002 -0.00119 0.00135 0.00016 -0.00432 D95 -0.00009 -0.00002 -0.00056 0.00021 -0.00035 -0.00045 D96 3.14148 0.00001 0.00017 -0.00038 -0.00021 3.14127 D97 3.13992 -0.00003 -0.00136 0.00133 -0.00003 3.13989 D98 -0.00169 -0.00001 -0.00062 0.00074 0.00012 -0.00157 D99 0.00077 0.00000 0.00047 -0.00060 -0.00013 0.00064 D100 3.14106 0.00002 0.00073 -0.00068 0.00005 3.14112 D101 -3.14080 -0.00002 -0.00026 -0.00002 -0.00028 -3.14108 D102 -0.00051 -0.00000 0.00000 -0.00009 -0.00009 -0.00060 D103 -0.00025 0.00002 0.00043 0.00011 0.00053 0.00029 D104 3.13955 0.00003 0.00120 -0.00129 -0.00009 3.13945 D105 -3.14054 0.00000 0.00017 0.00018 0.00035 -3.14019 D106 -0.00075 0.00001 0.00094 -0.00122 -0.00028 -0.00102 Item Value Threshold Converged? Maximum Force 0.014298 0.000002 NO RMS Force 0.002335 0.000001 NO Maximum Displacement 0.646296 0.000006 NO RMS Displacement 0.106776 0.000004 NO Predicted change in Energy=-1.176885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231718 5.346313 7.765509 2 9 0 -0.272296 7.324587 1.507001 3 9 0 3.074460 10.087115 4.762158 4 8 0 2.763879 5.879380 5.112118 5 1 0 1.821756 5.685534 5.072363 6 7 0 4.856332 6.309104 1.479828 7 7 0 4.850657 8.278317 2.597848 8 7 0 4.711048 7.240858 3.450009 9 7 0 1.926447 7.721800 8.766579 10 7 0 -0.157430 9.164002 15.917046 11 6 0 4.931752 7.663904 1.435493 12 6 0 4.704922 6.082923 2.770289 13 6 0 4.463176 7.467799 4.851183 14 6 0 2.964488 7.266396 5.179031 15 6 0 2.077541 8.039828 4.151596 16 6 0 1.253806 7.323245 3.285237 17 6 0 0.521032 8.026363 2.348335 18 6 0 0.531868 9.416181 2.289921 19 6 0 1.377777 10.141730 3.118056 20 6 0 2.136745 9.422142 4.000553 21 6 0 2.624210 7.807695 6.501587 22 6 0 2.250744 7.101529 7.622431 23 6 0 1.770319 5.508848 9.364410 24 6 0 1.662572 6.857353 9.746359 25 6 0 1.275042 7.334690 11.078959 26 6 0 1.077136 6.447417 12.140526 27 6 0 0.708306 6.918181 13.387296 28 6 0 0.534406 8.290896 13.582028 29 6 0 0.731128 9.187543 12.527103 30 6 0 1.099235 8.705878 11.285896 31 6 0 0.153215 8.782177 14.867384 32 1 0 5.062616 8.214510 0.519536 33 1 0 4.599723 5.128770 3.254232 34 1 0 1.198164 6.246181 3.295565 35 1 0 -0.167394 9.893661 1.609749 36 1 0 2.659291 8.881276 6.617878 37 1 0 1.599245 4.634287 9.969552 38 1 0 1.212578 5.385109 12.007419 39 1 0 0.556793 6.230571 14.205038 40 1 0 0.595031 10.246793 12.682880 41 1 0 1.251816 9.388611 10.464086 42 1 0 4.769991 8.480891 5.074245 43 1 0 5.041156 6.765617 5.446687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.025139 0.000000 3 F 5.674992 5.424793 0.000000 4 O 2.758231 4.929894 4.233670 0.000000 5 H 2.745209 4.447848 4.586873 0.962681 0.000000 6 N 6.879342 5.228267 5.312450 4.213852 4.743817 7 N 6.493089 5.323927 3.333296 4.053529 4.692547 8 N 5.325402 5.349393 3.535722 2.899602 3.660474 9 N 2.595818 7.595639 4.790411 4.177426 4.219546 10 N 9.312913 14.527424 11.650270 11.664873 11.559587 11 C 7.261578 5.215589 4.515327 4.626205 5.178113 12 C 5.622415 5.283023 4.760200 3.048482 3.710810 13 C 4.239505 5.799031 2.966020 2.340678 3.194134 14 C 3.303564 4.895300 2.853478 1.403044 1.953545 15 C 4.509896 3.609319 2.357544 2.461951 2.540854 16 C 4.993737 2.343312 3.624232 2.775349 2.489675 17 C 6.281313 1.352665 4.073479 4.156729 3.819907 18 C 7.031030 2.373691 3.609277 5.045357 4.829443 19 C 6.732315 3.640678 2.363215 4.905628 4.886114 20 C 5.549441 4.052285 1.378964 3.765639 3.900029 21 C 2.794629 5.793878 2.902429 2.380867 2.681451 22 C 1.761141 6.619212 4.215850 2.838772 2.948206 23 C 1.672063 8.319138 6.621332 4.382516 4.295990 24 C 2.555570 8.476381 6.104674 4.862663 4.821279 25 C 3.980933 9.696223 7.121497 6.319632 6.252823 26 C 4.656851 10.754638 8.466228 7.250261 7.147996 27 C 6.032914 11.927621 9.488616 8.589706 8.479227 28 C 6.736716 12.140461 9.352453 9.084345 8.992195 29 C 6.299175 11.221413 8.160564 8.370067 8.308229 30 C 4.996231 9.970750 6.954746 6.991113 6.946402 31 C 8.158552 13.446392 10.599629 10.507473 10.407480 32 H 8.291240 5.498030 5.045716 5.641705 6.134096 33 H 5.099646 5.622366 5.402356 2.717624 3.366406 34 H 4.675297 2.554246 4.519309 2.426083 1.964741 35 H 8.020442 2.573267 4.526005 6.080576 5.801270 36 H 3.741101 6.094140 2.251691 3.360004 3.647306 37 H 2.401002 9.074974 7.682873 5.147941 5.013690 38 H 4.362792 10.780780 8.835682 7.084915 6.968239 39 H 6.712289 12.772016 10.506168 9.363533 9.235959 40 H 7.132601 11.584119 8.301259 9.005256 8.957114 41 H 4.958095 9.317322 6.026767 6.576062 6.565689 42 H 4.848846 6.283862 2.356306 3.285388 4.062772 43 H 3.909515 6.638249 3.920309 2.466443 3.416320 6 7 8 9 10 6 N 0.000000 7 N 2.264465 0.000000 8 N 2.184236 1.349812 0.000000 9 N 7.979767 6.849377 6.020899 0.000000 10 N 15.547396 14.257153 13.521375 7.586282 0.000000 11 C 1.357622 1.317250 2.070254 7.923385 15.422887 12 C 1.318853 2.206974 1.342710 6.808916 14.351751 13 C 3.586528 2.425819 1.440913 4.672241 12.111170 14 C 4.263753 3.353226 2.457772 3.762369 11.342497 15 C 4.225569 3.187661 2.840059 4.628396 12.028495 16 C 4.155259 3.784443 3.462147 5.536823 12.842997 17 C 4.743217 4.344121 4.403060 6.577371 13.633211 18 C 5.386202 4.476772 4.852152 6.838339 13.646878 19 C 5.428919 3.975401 4.431247 6.169515 12.927760 20 C 4.841613 3.262091 3.418792 5.064621 12.138067 21 C 5.696157 4.518598 3.740096 2.371591 9.911003 22 C 6.719271 5.778478 4.845783 1.341261 8.879963 23 C 8.504735 7.933776 6.828461 2.297593 7.746832 24 C 8.878976 7.955139 7.006019 1.332992 6.834502 25 C 10.296639 9.252280 8.367545 2.433368 5.367071 26 C 11.311584 10.423740 9.453039 3.705252 4.813117 27 C 12.623981 11.637063 10.718010 4.845688 3.491826 28 C 13.002684 11.801796 11.009301 5.044818 2.587134 29 C 12.138575 10.788295 10.100642 4.209362 3.504540 30 C 10.771224 9.473022 8.751720 2.828364 4.820440 31 C 14.403543 13.147674 12.389751 6.441162 1.159346 32 H 2.143663 2.090067 3.107937 8.836970 16.285998 33 H 2.146519 3.226988 2.124061 6.652532 14.115965 34 H 4.084490 4.237581 3.654256 5.713130 13.025096 35 H 6.172824 5.363442 5.850052 7.766683 14.325894 36 H 6.151635 4.618039 4.115346 2.549189 9.720514 37 H 9.246028 8.842661 7.679972 3.329706 7.679643 38 H 11.178590 10.495061 9.429335 4.058667 5.607329 39 H 13.432169 12.544217 11.573640 5.803150 3.470750 40 H 12.616356 11.121741 10.546238 4.846201 3.492630 41 H 10.158385 8.721359 8.110265 2.472835 5.636595 42 H 4.200469 2.485977 2.044333 4.721790 11.929479 43 H 3.997315 3.231166 2.078833 4.651600 11.933398 11 12 13 14 15 11 C 0.000000 12 C 2.081498 0.000000 13 C 3.453253 2.511264 0.000000 14 C 4.247613 3.198712 1.547293 0.000000 15 C 3.957910 3.555365 2.551058 1.562209 0.000000 16 C 4.130967 3.703212 3.573954 2.552670 1.393775 17 C 4.518751 4.632488 4.702844 3.815870 2.382152 18 C 4.812432 5.362438 5.080496 4.345822 2.783754 19 C 4.647728 5.259729 4.435462 3.877218 2.444558 20 C 4.181268 4.388561 3.155204 2.592530 1.391801 21 C 5.568728 4.607253 2.494225 1.468995 2.423879 22 C 6.766260 5.532073 3.564944 2.550846 3.599598 23 C 8.803786 7.240435 5.608760 4.693869 5.802903 24 C 8.967081 7.649914 5.672634 4.766842 5.733395 25 C 10.318737 9.075516 6.997650 6.137429 7.009250 26 C 11.442711 10.054602 8.101911 7.259148 8.207289 27 C 12.697999 11.375036 9.341646 8.519813 9.403779 28 C 12.933216 11.796696 9.609390 8.807114 9.559150 29 C 11.957865 10.982947 8.706633 7.916619 8.560327 30 C 10.620938 9.612306 7.365763 6.545615 7.231801 31 C 14.300372 13.203928 10.983061 10.201226 10.912480 32 H 1.076694 3.120497 4.436223 5.197303 4.704577 33 H 3.137667 1.075023 2.835481 3.308820 3.954861 34 H 4.405620 3.549637 3.817409 2.776362 2.173308 35 H 5.568076 6.293492 6.150925 5.426875 3.864894 36 H 5.788193 5.178738 2.893636 2.184322 2.670021 37 H 9.649577 7.973278 6.513724 5.633913 6.758335 38 H 11.436380 9.899898 8.131157 7.296253 8.337245 39 H 13.574092 12.164796 10.212011 9.398868 10.327526 40 H 12.328105 11.510364 9.166288 8.414561 8.935957 41 H 9.901112 9.057926 6.745890 5.947171 6.507578 42 H 3.732847 3.326063 1.081779 2.178491 2.880122 43 H 4.112002 2.782486 1.087081 2.152898 3.476189 16 17 18 19 20 16 C 0.000000 17 C 1.381708 0.000000 18 C 2.427392 1.391088 0.000000 19 C 2.826159 2.408581 1.388449 0.000000 20 C 2.386761 2.699732 2.345618 1.368445 0.000000 21 C 3.529533 4.660544 4.970236 4.295299 3.016493 22 C 4.455816 5.627016 6.061997 5.504025 4.303050 23 C 6.365153 7.558036 8.176149 7.786824 6.649744 24 C 6.490781 7.576309 7.963954 7.402881 6.310092 25 C 7.793759 8.790377 9.062676 8.441920 7.429927 26 C 8.900249 9.934250 10.302684 9.754143 8.731031 27 C 10.124882 11.096026 11.376417 10.784097 9.819429 28 C 10.367149 11.236815 11.348037 10.659811 9.780177 29 C 9.442504 10.246941 10.241674 9.479388 8.644816 30 C 8.120721 8.981985 9.041792 8.297763 7.393624 31 C 11.725438 12.547236 12.599123 11.890948 11.064897 32 H 4.790667 4.899580 5.010583 4.903521 4.704953 33 H 4.001480 5.084527 5.988258 5.960641 5.005626 34 H 1.078550 2.127157 3.391780 3.903726 3.385952 35 H 3.381435 2.122791 1.086088 2.173495 3.353704 36 H 3.938191 4.850982 4.852140 3.934435 2.723229 37 H 7.213175 8.411401 9.109475 8.793405 7.670815 38 H 8.935017 10.037548 10.542423 10.083329 9.014523 39 H 10.996446 11.991978 12.333643 11.785260 10.808047 40 H 9.863914 10.570648 10.426289 9.597374 8.856620 41 H 7.470048 8.261669 8.205855 7.385609 6.523916 42 H 4.111478 5.068612 5.156443 4.253490 2.995455 43 H 4.396230 5.623236 6.109365 5.499182 4.193332 21 22 23 24 25 21 C 0.000000 22 C 1.376386 0.000000 23 C 3.769560 2.408720 0.000000 24 C 3.515174 2.217349 1.405688 0.000000 25 C 4.795448 3.599158 2.553169 1.467601 0.000000 26 C 6.003451 4.713640 3.011350 2.498563 1.397621 27 C 7.202424 5.970460 4.392915 3.764405 2.413108 28 C 7.398203 6.314840 5.201497 4.247371 2.779969 29 C 6.464874 5.542246 4.961384 3.745652 2.413717 30 C 5.101166 4.161837 3.789916 2.470743 1.397816 31 C 8.777357 7.727454 6.603970 5.675209 4.207835 32 H 6.472731 7.719875 9.817924 9.926552 11.252609 33 H 4.650226 5.337663 6.744202 7.332296 8.783276 34 H 3.840640 4.534459 6.140188 6.496303 7.859516 35 H 6.006195 7.056609 9.116802 8.875379 9.914377 36 H 1.080430 2.084115 4.439254 3.857085 4.920296 37 H 4.811222 3.467090 1.077182 2.235139 2.937357 38 H 6.178659 4.822034 2.704049 2.735396 2.160279 39 H 8.130479 6.852645 5.042341 4.636315 3.392246 40 H 6.948032 6.184029 5.902683 4.609892 3.393423 41 H 4.481536 3.782010 4.065795 2.662916 2.144108 42 H 2.663620 3.839596 6.019684 5.841282 7.041664 43 H 2.835554 3.554307 5.256083 5.469043 6.799261 26 27 28 29 30 26 C 0.000000 27 C 1.382784 0.000000 28 C 2.402270 1.397322 0.000000 29 C 2.788808 2.427026 1.398406 0.000000 30 C 2.414856 2.786498 2.400721 1.381340 0.000000 31 C 3.706816 2.444026 1.427866 2.444426 3.705109 32 H 12.411852 13.646235 13.825311 12.801963 11.483220 33 H 9.649542 11.001096 11.540763 10.836319 9.463442 34 H 8.848078 10.125936 10.508699 9.700053 8.360939 35 H 11.150009 12.179119 12.099456 10.977001 9.830717 36 H 6.239112 7.313351 7.305003 6.223388 4.924929 37 H 2.876311 4.206057 5.249253 5.294037 4.308204 38 H 1.079148 2.123361 3.373857 3.867863 3.400140 39 H 2.140091 1.079104 2.152576 3.404341 3.865589 40 H 3.868053 3.404217 2.153526 1.079259 2.140141 41 H 3.389924 3.865693 3.382487 2.137191 1.079248 42 H 8.228276 9.383292 9.505717 8.506284 7.218703 43 H 7.786025 9.047107 9.424492 8.635645 7.307511 31 32 33 34 35 31 C 0.000000 32 H 15.175151 0.000000 33 H 12.960868 4.149051 0.000000 34 H 11.892442 5.149238 3.580632 0.000000 35 H 13.308007 5.600099 6.937860 4.243917 0.000000 36 H 8.622330 6.588651 5.400064 4.485129 5.839214 37 H 6.579114 10.682497 7.371764 6.877585 10.033360 38 H 4.565273 12.441856 9.389183 8.754317 11.416782 39 H 2.666884 14.544120 11.725161 10.928321 13.137122 40 H 2.666901 13.116266 11.451249 10.222052 11.104963 41 H 4.578615 10.714233 9.018687 7.827225 8.981565 42 H 10.831019 4.571866 3.818134 4.573356 6.194870 43 H 10.803148 5.135812 2.771460 4.434607 7.185801 36 37 38 39 40 36 H 0.000000 37 H 5.513105 0.000000 38 H 6.585083 2.205935 0.000000 39 H 8.307330 4.644800 2.444256 0.000000 40 H 6.550577 6.314334 4.947078 4.295168 0.000000 41 H 4.126947 4.792584 4.290856 4.944795 2.467973 42 H 2.645405 6.986703 8.384984 10.304677 8.856638 43 H 3.394257 6.070060 7.720559 9.854162 9.178731 41 42 43 41 H 0.000000 42 H 6.500146 0.000000 43 H 6.812745 1.776065 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3347238 0.0584138 0.0558261 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2823.1026144484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2823.0674127109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.057692 -0.030795 0.020306 Rot= 0.999997 0.000577 -0.000410 -0.002435 Ang= 0.29 deg. B after Tr= 0.007470 -0.019381 0.011072 Rot= 1.000000 0.000669 -0.000515 -0.000357 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2830. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2125 1829. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2830. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1694 219. Error on total polarization charges = 0.00978 SCF Done: E(RPW6B95D3) = -1756.80446217 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000598382 -0.002140350 -0.002023028 2 9 0.001365277 0.001865098 0.001439545 3 9 -0.000617954 -0.002924363 0.001165184 4 8 0.002340262 -0.002754967 -0.001743582 5 1 -0.002240554 0.000349814 -0.000727212 6 7 -0.001067908 0.002048719 0.002284091 7 7 -0.000959531 -0.002462401 -0.001488778 8 7 0.000159540 -0.000747454 0.004887560 9 7 -0.000156330 -0.000388031 -0.000077969 10 7 0.000296940 0.000281073 -0.001091819 11 6 0.001494598 0.001415951 -0.003569252 12 6 0.000689669 -0.000275877 -0.000952522 13 6 -0.000626305 0.000466204 -0.002326312 14 6 0.001170358 0.003682084 -0.001141024 15 6 -0.000163474 -0.001183389 0.000652938 16 6 -0.000620988 0.000271822 0.000873262 17 6 -0.001304136 -0.001977799 -0.001241731 18 6 -0.000035750 0.002808144 -0.000521030 19 6 -0.001551329 -0.006546865 -0.000898708 20 6 0.003286775 0.003848355 0.002198011 21 6 -0.000167023 0.001700961 0.000145268 22 6 0.000736622 0.002409804 0.000795137 23 6 0.000428973 0.001100323 0.003606088 24 6 -0.000910170 -0.001384252 -0.000900572 25 6 0.000221632 -0.000685203 -0.000452086 26 6 -0.000279326 0.001467603 0.000409053 27 6 0.000287807 0.000287599 -0.001283428 28 6 -0.000219755 0.001335669 0.000480533 29 6 0.000302669 -0.001699478 -0.000471344 30 6 -0.000112244 0.000344912 0.000440473 31 6 -0.000428857 -0.000944653 0.001712653 32 1 0.000099673 0.000221792 -0.000571997 33 1 -0.000418172 -0.000654961 0.000469592 34 1 0.000186957 -0.000363401 -0.000846005 35 1 -0.000049473 0.000136162 -0.000032671 36 1 -0.000169912 0.000832133 -0.000364092 37 1 -0.000125132 0.000066904 0.000512527 38 1 0.000205750 -0.000646499 -0.000293827 39 1 -0.000118277 -0.000036735 0.000546621 40 1 -0.000122509 0.000376289 0.000350654 41 1 0.000199890 -0.000161213 -0.000530153 42 1 -0.000114146 0.001201235 0.000048865 43 1 -0.000295753 -0.000540759 0.000531087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006546865 RMS 0.001471048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006326921 RMS 0.001163628 Search for a local minimum. Step number 4 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -3.78D-05 DEPred=-1.18D-03 R= 3.21D-02 Trust test= 3.21D-02 RLast= 2.57D-01 DXMaxT set to 1.07D-01 ITU= -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00896 0.01181 0.01202 0.01210 Eigenvalues --- 0.01440 0.01516 0.01618 0.01636 0.01691 Eigenvalues --- 0.01716 0.01801 0.01842 0.01872 0.01993 Eigenvalues --- 0.02093 0.02122 0.02125 0.02143 0.02183 Eigenvalues --- 0.02191 0.02224 0.02225 0.02226 0.02253 Eigenvalues --- 0.02256 0.02259 0.02268 0.02276 0.02288 Eigenvalues --- 0.02350 0.02357 0.02495 0.02503 0.02552 Eigenvalues --- 0.02588 0.03178 0.04565 0.05499 0.06899 Eigenvalues --- 0.07012 0.07477 0.09239 0.11167 0.12637 Eigenvalues --- 0.15990 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16013 0.16116 Eigenvalues --- 0.16348 0.17184 0.19254 0.22004 0.22066 Eigenvalues --- 0.22204 0.22988 0.23468 0.23547 0.23707 Eigenvalues --- 0.23831 0.24105 0.24565 0.24890 0.24962 Eigenvalues --- 0.24972 0.24996 0.24998 0.24999 0.25346 Eigenvalues --- 0.26586 0.27486 0.28140 0.28418 0.34630 Eigenvalues --- 0.34886 0.35435 0.35483 0.35533 0.35789 Eigenvalues --- 0.35872 0.35890 0.35946 0.35955 0.36024 Eigenvalues --- 0.36275 0.36307 0.36341 0.36760 0.39672 Eigenvalues --- 0.40184 0.41294 0.42136 0.42849 0.42953 Eigenvalues --- 0.43971 0.44591 0.45359 0.46083 0.46263 Eigenvalues --- 0.46927 0.47270 0.47306 0.47654 0.48827 Eigenvalues --- 0.48882 0.49912 0.52168 0.52274 0.52656 Eigenvalues --- 0.54167 0.54217 0.54469 0.56239 0.57636 Eigenvalues --- 0.60114 0.63666 1.28841 RFO step: Lambda=-3.03958707D-04 EMin= 2.49479708D-03 Quartic linear search produced a step of -0.48895. Iteration 1 RMS(Cart)= 0.04875876 RMS(Int)= 0.00065012 Iteration 2 RMS(Cart)= 0.00140795 RMS(Int)= 0.00003606 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32807 0.00237 0.00802 -0.00047 0.00755 3.33563 R2 3.15974 0.00296 0.01474 -0.00387 0.01087 3.17061 R3 2.55617 -0.00266 -0.00842 0.00234 -0.00607 2.55010 R4 2.60586 -0.00119 -0.01488 0.00775 -0.00713 2.59873 R5 1.81920 0.00215 0.00253 0.00087 0.00341 1.82261 R6 2.65137 0.00248 0.00757 -0.00206 0.00551 2.65688 R7 2.56553 -0.00062 0.00021 -0.00082 -0.00060 2.56493 R8 2.49227 0.00047 -0.00167 0.00055 -0.00112 2.49115 R9 2.55077 0.00185 0.00290 -0.00050 0.00239 2.55316 R10 2.48924 0.00031 -0.00066 0.00063 -0.00003 2.48921 R11 2.53735 0.00008 0.00185 -0.00045 0.00139 2.53875 R12 2.72293 -0.00096 -0.00238 -0.00007 -0.00245 2.72049 R13 2.53462 -0.00025 -0.00590 0.00338 -0.00252 2.53209 R14 2.51899 0.00012 0.00673 -0.00367 0.00306 2.52205 R15 2.19085 -0.00098 -0.00030 -0.00027 -0.00057 2.19028 R16 2.03466 0.00061 0.00069 0.00034 0.00103 2.03569 R17 2.03150 0.00083 0.00103 0.00059 0.00162 2.03312 R18 2.92396 -0.00076 -0.00358 0.00081 -0.00277 2.92119 R19 2.04427 0.00110 0.00176 0.00068 0.00244 2.04670 R20 2.05429 0.00048 0.00089 0.00048 0.00137 2.05566 R21 2.95215 -0.00414 0.00360 -0.00911 -0.00552 2.94663 R22 2.77600 0.00231 -0.00152 0.00446 0.00293 2.77893 R23 2.63385 0.00086 -0.00043 0.00141 0.00104 2.63490 R24 2.63012 -0.00316 -0.00010 -0.00278 -0.00292 2.62721 R25 2.61105 0.00074 0.00127 0.00013 0.00149 2.61254 R26 2.03816 0.00035 0.00065 0.00021 0.00086 2.03903 R27 2.62877 0.00029 0.00549 -0.00349 0.00204 2.63081 R28 2.62379 -0.00182 -0.01406 0.00617 -0.00795 2.61584 R29 2.05241 0.00011 -0.00109 0.00082 -0.00027 2.05214 R30 2.58599 -0.00100 -0.00779 0.00368 -0.00420 2.58178 R31 2.60099 0.00173 0.00542 -0.00129 0.00413 2.60513 R32 2.04172 0.00078 0.00032 0.00032 0.00064 2.04236 R33 2.65637 -0.00151 -0.01093 0.00461 -0.00633 2.65004 R34 2.03558 0.00025 -0.00009 0.00050 0.00041 2.03598 R35 2.77336 -0.00025 0.00050 -0.00063 -0.00014 2.77323 R36 2.64112 -0.00049 -0.00015 -0.00054 -0.00070 2.64043 R37 2.64149 -0.00012 0.00057 -0.00074 -0.00017 2.64132 R38 2.61308 -0.00014 -0.00115 0.00073 -0.00042 2.61266 R39 2.03929 0.00070 0.00122 0.00042 0.00164 2.04094 R40 2.64056 -0.00019 0.00074 -0.00086 -0.00013 2.64043 R41 2.03921 0.00045 0.00080 0.00028 0.00108 2.04029 R42 2.64260 -0.00022 -0.00024 -0.00022 -0.00045 2.64215 R43 2.69828 0.00037 -0.00041 0.00088 0.00047 2.69875 R44 2.61035 0.00022 -0.00028 0.00066 0.00038 2.61073 R45 2.03950 0.00044 0.00089 0.00017 0.00106 2.04056 R46 2.03948 0.00033 0.00034 0.00041 0.00075 2.04024 A1 1.55458 -0.00001 -0.00263 0.00244 -0.00023 1.55436 A2 1.91873 -0.00140 -0.00702 -0.00161 -0.00863 1.91010 A3 1.78183 0.00249 0.00521 0.00038 0.00559 1.78742 A4 1.77721 0.00266 0.00595 0.00064 0.00655 1.78376 A5 1.92166 -0.00191 -0.00448 -0.00029 -0.00474 1.91692 A6 2.10673 0.00152 -0.00006 0.00155 0.00155 2.10829 A7 2.24889 0.00038 0.00273 -0.00077 0.00203 2.25092 A8 1.95516 0.00108 -0.00021 0.00268 0.00245 1.95760 A9 2.01887 -0.00297 -0.00640 -0.00069 -0.00711 2.01176 A10 2.14701 0.00138 0.00277 0.00037 0.00312 2.15014 A11 2.11722 0.00160 0.00366 0.00042 0.00407 2.12129 A12 1.92507 -0.00026 -0.00029 0.00002 -0.00030 1.92477 A13 2.21922 0.00028 0.00091 -0.00048 0.00043 2.21965 A14 2.13884 -0.00002 -0.00059 0.00052 -0.00008 2.13876 A15 1.93067 0.00013 0.00106 -0.00015 0.00090 1.93158 A16 1.87467 0.00036 0.00348 0.00042 0.00390 1.87857 A17 1.91718 -0.00008 0.00002 -0.00133 -0.00131 1.91587 A18 1.93149 -0.00008 -0.00095 0.00042 -0.00052 1.93097 A19 1.89107 -0.00062 -0.00353 -0.00133 -0.00486 1.88621 A20 1.91896 0.00030 -0.00005 0.00200 0.00196 1.92092 A21 1.83078 -0.00076 -0.00057 0.00106 0.00055 1.83133 A22 1.95723 -0.00019 -0.00621 0.00038 -0.00581 1.95143 A23 1.95421 0.00235 0.00488 0.00537 0.01029 1.96450 A24 1.92423 0.00067 -0.00523 -0.00000 -0.00522 1.91901 A25 1.94675 -0.00009 0.00995 -0.00499 0.00496 1.95171 A26 1.85269 -0.00190 -0.00293 -0.00190 -0.00486 1.84783 A27 2.08267 0.00468 0.00302 0.00439 0.00742 2.09010 A28 2.13997 -0.00633 -0.01186 -0.00188 -0.01373 2.12624 A29 2.05817 0.00165 0.00794 -0.00218 0.00586 2.06403 A30 2.06382 -0.00075 0.00556 -0.00369 0.00209 2.06591 A31 2.13881 0.00088 -0.00350 0.00355 -0.00000 2.13881 A32 2.07980 -0.00015 -0.00280 0.00019 -0.00266 2.07714 A33 2.05871 0.00090 0.00353 -0.00029 0.00316 2.06187 A34 2.09069 -0.00054 0.00098 -0.00210 -0.00119 2.08950 A35 2.13265 -0.00035 -0.00451 0.00236 -0.00201 2.13064 A36 2.09646 -0.00149 -0.01903 0.00780 -0.01124 2.08522 A37 2.04937 0.00084 0.01094 -0.00452 0.00644 2.05581 A38 2.13655 0.00064 0.00774 -0.00320 0.00456 2.14111 A39 2.03505 0.00319 0.03963 -0.01617 0.02325 2.05830 A40 2.03524 -0.00257 0.01134 -0.00943 0.00196 2.03720 A41 2.07116 0.00483 0.01922 -0.00306 0.01622 2.08738 A42 2.17566 -0.00224 -0.03066 0.01259 -0.01819 2.15748 A43 2.22303 0.00345 0.00402 0.00363 0.00766 2.23068 A44 2.04376 -0.00211 0.00050 -0.00382 -0.00332 2.04044 A45 2.01636 -0.00134 -0.00455 0.00018 -0.00436 2.01200 A46 1.97032 -0.00117 0.00052 -0.00322 -0.00272 1.96760 A47 2.19004 0.00224 0.00037 0.00397 0.00434 2.19438 A48 2.12117 -0.00105 -0.00081 -0.00053 -0.00133 2.11984 A49 1.95436 -0.00061 -0.00193 -0.00041 -0.00237 1.95200 A50 2.09683 0.00078 0.00121 0.00179 0.00301 2.09983 A51 2.23198 -0.00017 0.00067 -0.00135 -0.00067 2.23131 A52 1.99021 0.00072 0.00429 -0.00131 0.00296 1.99317 A53 2.10454 -0.00060 -0.00530 0.00194 -0.00335 2.10118 A54 2.18827 -0.00012 0.00108 -0.00057 0.00052 2.18879 A55 2.11834 0.00043 0.00063 0.00106 0.00169 2.12003 A56 2.07909 -0.00003 0.00135 -0.00109 0.00026 2.07935 A57 2.08575 -0.00040 -0.00198 0.00003 -0.00195 2.08380 A58 2.10189 0.00034 0.00137 0.00002 0.00139 2.10329 A59 2.11003 -0.00041 -0.00220 -0.00002 -0.00222 2.10781 A60 2.07125 0.00007 0.00082 -0.00000 0.00082 2.07207 A61 2.08668 0.00040 0.00113 0.00030 0.00143 2.08811 A62 2.09876 0.00013 0.00071 0.00047 0.00118 2.09994 A63 2.09775 -0.00054 -0.00184 -0.00077 -0.00261 2.09514 A64 2.10280 -0.00084 -0.00269 -0.00061 -0.00330 2.09950 A65 2.09057 -0.00001 0.00055 -0.00011 0.00044 2.09101 A66 2.08981 0.00085 0.00214 0.00072 0.00286 2.09268 A67 2.08490 0.00059 0.00187 0.00057 0.00244 2.08735 A68 2.09749 -0.00060 -0.00204 -0.00083 -0.00287 2.09462 A69 2.10079 0.00001 0.00017 0.00026 0.00043 2.10122 A70 2.10435 -0.00008 0.00030 -0.00032 -0.00002 2.10432 A71 2.08293 -0.00045 -0.00260 -0.00026 -0.00286 2.08007 A72 2.09591 0.00054 0.00231 0.00057 0.00288 2.09879 A73 3.12598 0.00140 0.00937 0.03246 0.04183 3.16781 A74 3.14047 0.00005 0.00050 0.00113 0.00163 3.14210 D1 0.00950 -0.00061 -0.00915 -0.00929 -0.01844 -0.00894 D2 3.08983 -0.00044 -0.00768 -0.00530 -0.01297 3.07686 D3 -0.01397 0.00065 0.00925 0.01018 0.01945 0.00548 D4 3.13311 0.00017 -0.00038 0.00484 0.00445 3.13756 D5 -2.88059 0.00054 0.00274 0.01481 0.01757 -2.86301 D6 -0.79206 0.00077 -0.00714 0.01567 0.00853 -0.78353 D7 1.28849 -0.00017 -0.01182 0.01721 0.00538 1.29387 D8 0.01057 -0.00058 -0.00443 -0.00738 -0.01181 -0.00124 D9 3.13823 -0.00004 -0.00140 0.00099 -0.00041 3.13782 D10 -0.01522 0.00033 0.00156 0.00444 0.00601 -0.00921 D11 3.13800 -0.00005 -0.00222 -0.00045 -0.00265 3.13535 D12 -0.00829 -0.00028 -0.00391 -0.00370 -0.00763 -0.01593 D13 -3.04322 -0.00015 0.01014 -0.00801 0.00218 -3.04104 D14 -0.00156 0.00054 0.00526 0.00698 0.01224 0.01068 D15 -3.12948 0.00002 0.00228 -0.00123 0.00106 -3.12842 D16 0.01573 -0.00007 0.00144 -0.00057 0.00088 0.01661 D17 -3.13686 0.00029 0.00502 0.00403 0.00906 -3.12779 D18 3.03951 -0.00014 -0.01444 0.00437 -0.01006 3.02945 D19 -0.11308 0.00022 -0.01086 0.00898 -0.00188 -0.11496 D20 1.76356 0.00026 -0.01036 0.00796 -0.00239 1.76118 D21 -0.34611 0.00006 -0.01202 0.00728 -0.00474 -0.35085 D22 -2.43280 -0.00048 -0.01405 0.00537 -0.00867 -2.44148 D23 -1.24929 0.00054 0.00728 0.00268 0.00995 -1.23934 D24 2.92422 0.00034 0.00561 0.00200 0.00760 2.93182 D25 0.83753 -0.00019 0.00359 0.00009 0.00367 0.84120 D26 -0.00200 0.00037 0.00635 0.00564 0.01198 0.00998 D27 -3.08507 0.00008 0.00490 0.00164 0.00655 -3.07852 D28 -0.00887 0.00012 0.00078 0.00226 0.00303 -0.00584 D29 -3.13225 -0.00014 -0.00463 -0.00117 -0.00582 -3.13807 D30 1.26997 -0.00151 -0.03416 -0.04020 -0.07435 1.19562 D31 -0.84046 -0.00118 -0.02376 -0.04128 -0.06503 -0.90549 D32 -2.89420 0.00081 -0.02292 -0.03581 -0.05874 -2.95294 D33 -2.93764 -0.00103 -0.02975 -0.03951 -0.06925 -3.00689 D34 1.23511 -0.00071 -0.01935 -0.04059 -0.05993 1.17518 D35 -0.81863 0.00129 -0.01851 -0.03511 -0.05363 -0.87226 D36 -0.83250 -0.00110 -0.03260 -0.03764 -0.07023 -0.90273 D37 -2.94293 -0.00078 -0.02220 -0.03872 -0.06091 -3.00384 D38 1.28652 0.00121 -0.02136 -0.03324 -0.05461 1.23190 D39 -0.03604 0.00029 -0.00415 -0.00125 -0.00543 -0.04147 D40 -3.10217 0.00014 0.00755 -0.00638 0.00121 -3.10096 D41 1.99697 -0.00034 -0.01183 0.00030 -0.01157 1.98540 D42 -1.06917 -0.00050 -0.00012 -0.00483 -0.00493 -1.07410 D43 -2.17526 -0.00123 -0.00454 -0.00685 -0.01141 -2.18667 D44 1.04179 -0.00138 0.00717 -0.01198 -0.00478 1.03701 D45 0.08744 0.00031 0.00730 0.00223 0.00952 0.09696 D46 -3.04424 0.00035 0.00933 0.00307 0.01238 -3.03186 D47 -1.95823 -0.00020 -0.00200 0.00067 -0.00131 -1.95954 D48 1.19327 -0.00016 0.00003 0.00151 0.00156 1.19483 D49 2.22858 0.00022 0.00060 0.00467 0.00528 2.23385 D50 -0.90311 0.00027 0.00263 0.00551 0.00815 -0.89496 D51 -3.09523 0.00027 0.00774 -0.00150 0.00623 -3.08900 D52 0.00433 -0.00019 -0.00747 -0.00011 -0.00760 -0.00327 D53 -0.02557 0.00006 -0.00454 0.00338 -0.00102 -0.02660 D54 3.07399 -0.00040 -0.01975 0.00477 -0.01485 3.05914 D55 0.05497 -0.00058 -0.00230 -0.00270 -0.00498 0.04999 D56 -3.13818 0.00012 -0.00402 -0.00061 -0.00460 3.14041 D57 -3.01216 -0.00086 0.00951 -0.00803 0.00148 -3.01068 D58 0.07787 -0.00016 0.00778 -0.00594 0.00186 0.07973 D59 3.13702 -0.00014 -0.00505 0.00419 -0.00078 3.13623 D60 -0.05606 -0.00003 -0.00505 0.00339 -0.00156 -0.05762 D61 0.03600 0.00028 0.00968 0.00276 0.01249 0.04848 D62 3.12610 0.00039 0.00968 0.00196 0.01171 3.13781 D63 -3.10244 -0.00002 0.00850 -0.00772 0.00087 -3.10157 D64 0.08141 0.00010 0.01611 -0.00970 0.00644 0.08785 D65 0.09156 -0.00017 0.00843 -0.00696 0.00154 0.09310 D66 -3.00778 -0.00005 0.01604 -0.00894 0.00711 -3.00068 D67 -0.04054 0.00012 -0.00436 0.00414 -0.00021 -0.04076 D68 3.05662 -0.00000 -0.01231 0.00621 -0.00605 3.05057 D69 3.04523 0.00056 -0.00554 0.00414 -0.00138 3.04384 D70 -0.04382 0.00006 -0.00349 0.00217 -0.00135 -0.04517 D71 0.10063 -0.00010 -0.00271 -0.00121 -0.00392 0.09671 D72 -3.10718 0.00010 -0.00107 0.00305 0.00197 -3.10521 D73 -3.05073 -0.00014 -0.00468 -0.00206 -0.00674 -3.05748 D74 0.02464 0.00005 -0.00304 0.00220 -0.00085 0.02379 D75 0.01632 -0.00060 -0.00793 -0.00951 -0.01743 -0.00110 D76 3.13868 -0.00033 -0.00223 -0.00586 -0.00811 3.13057 D77 -3.13128 -0.00007 0.00262 -0.00364 -0.00102 -3.13230 D78 -0.00892 0.00019 0.00831 0.00000 0.00830 -0.00062 D79 -3.06993 0.00013 0.00877 -0.00248 0.00629 -3.06363 D80 0.07344 0.00010 0.00760 -0.00258 0.00503 0.07846 D81 0.09207 -0.00016 0.00269 -0.00631 -0.00363 0.08844 D82 -3.04775 -0.00019 0.00152 -0.00641 -0.00489 -3.05265 D83 -3.13824 -0.00000 -0.00039 0.00014 -0.00025 -3.13849 D84 0.00837 0.00002 0.00081 -0.00008 0.00073 0.00910 D85 0.00158 0.00003 0.00078 0.00024 0.00102 0.00260 D86 -3.13500 0.00005 0.00198 0.00002 0.00201 -3.13299 D87 3.13847 0.00001 0.00054 -0.00023 0.00031 3.13878 D88 -0.00072 -0.00001 -0.00028 0.00001 -0.00027 -0.00098 D89 -0.00139 -0.00002 -0.00060 -0.00034 -0.00094 -0.00232 D90 -3.14057 -0.00004 -0.00142 -0.00009 -0.00151 3.14110 D91 -0.00067 -0.00001 -0.00038 0.00005 -0.00033 -0.00100 D92 -3.14101 0.00000 0.00031 -0.00006 0.00025 -3.14075 D93 3.13602 -0.00003 -0.00157 0.00026 -0.00131 3.13471 D94 -0.00432 -0.00002 -0.00087 0.00016 -0.00072 -0.00504 D95 -0.00045 -0.00001 -0.00020 -0.00025 -0.00045 -0.00090 D96 3.14127 -0.00000 0.00021 -0.00015 0.00007 3.14134 D97 3.13989 -0.00003 -0.00089 -0.00014 -0.00104 3.13886 D98 -0.00157 -0.00001 -0.00048 -0.00004 -0.00052 -0.00209 D99 0.00064 0.00002 0.00038 0.00016 0.00054 0.00118 D100 3.14112 0.00002 0.00046 0.00015 0.00061 -3.14146 D101 -3.14108 0.00001 -0.00004 0.00006 0.00002 -3.14106 D102 -0.00060 0.00000 0.00005 0.00005 0.00009 -0.00051 D103 0.00029 0.00000 0.00002 0.00014 0.00016 0.00045 D104 3.13945 0.00001 0.00085 -0.00011 0.00073 3.14019 D105 -3.14019 0.00000 -0.00006 0.00015 0.00009 -3.14010 D106 -0.00102 0.00002 0.00077 -0.00010 0.00066 -0.00036 Item Value Threshold Converged? Maximum Force 0.006327 0.000002 NO RMS Force 0.001164 0.000001 NO Maximum Displacement 0.268907 0.000006 NO RMS Displacement 0.048755 0.000004 NO Predicted change in Energy=-6.083525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.240688 5.335685 7.763110 2 9 0 -0.252801 7.389437 1.472814 3 9 0 3.045792 10.097533 4.825969 4 8 0 2.773742 5.896406 5.070925 5 1 0 1.830613 5.702081 5.016406 6 7 0 4.880540 6.210214 1.525523 7 7 0 4.829662 8.223605 2.548859 8 7 0 4.715445 7.225506 3.452272 9 7 0 1.908907 7.708951 8.761500 10 7 0 -0.159370 9.201114 15.898389 11 6 0 4.933287 7.561946 1.414586 12 6 0 4.735507 6.037970 2.824412 13 6 0 4.453144 7.512440 4.838407 14 6 0 2.960176 7.286467 5.169410 15 6 0 2.066741 8.064057 4.155253 16 6 0 1.256865 7.360009 3.264992 17 6 0 0.524571 8.075878 2.336244 18 6 0 0.521801 9.467808 2.310799 19 6 0 1.356569 10.166307 3.166012 20 6 0 2.120903 9.448633 4.041968 21 6 0 2.609466 7.809937 6.498128 22 6 0 2.244019 7.094900 7.618679 23 6 0 1.798956 5.496429 9.373730 24 6 0 1.662813 6.841689 9.745615 25 6 0 1.274851 7.320623 11.077437 26 6 0 1.101588 6.439207 12.147671 27 6 0 0.732194 6.911699 13.393374 28 6 0 0.532338 8.281749 13.581373 29 6 0 0.705372 9.172244 12.517442 30 6 0 1.074297 8.689460 11.276689 31 6 0 0.150417 8.773646 14.866553 32 1 0 5.053429 8.072211 0.473500 33 1 0 4.645309 5.103704 3.350271 34 1 0 1.220228 6.281873 3.241828 35 1 0 -0.178074 9.960576 1.642495 36 1 0 2.626020 8.883588 6.620851 37 1 0 1.646393 4.622811 9.985529 38 1 0 1.258411 5.378220 12.020591 39 1 0 0.599922 6.227927 14.218397 40 1 0 0.549850 10.230169 12.667819 41 1 0 1.209566 9.367469 10.447447 42 1 0 4.732292 8.543285 5.018608 43 1 0 5.042563 6.850541 5.469122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.071295 0.000000 3 F 5.652450 5.427537 0.000000 4 O 2.801145 4.933104 4.217046 0.000000 5 H 2.801212 4.443516 4.564310 0.964483 0.000000 6 N 6.829429 5.267308 5.419455 4.136054 4.663316 7 N 6.498560 5.261667 3.446596 4.000435 4.630461 8 N 5.317816 5.350570 3.594902 2.856003 3.617955 9 N 2.596007 7.609206 4.741965 4.201618 4.249633 10 N 9.321191 14.539193 11.561796 11.694367 11.602621 11 C 7.246384 5.189283 4.650739 4.561411 5.104781 12 C 5.577460 5.341956 4.831295 2.985864 3.654595 13 C 4.264635 5.786905 2.943382 2.342225 3.191669 14 C 3.324228 4.898841 2.833262 1.405960 1.951820 15 C 4.526688 3.609830 2.354448 2.457034 2.525129 16 C 5.029797 2.343472 3.623664 2.775688 2.478985 17 C 6.317008 1.349452 4.079507 4.157806 3.811028 18 C 7.053844 2.371045 3.618448 5.044249 4.818092 19 C 6.726803 3.628774 2.369317 4.885604 4.855717 20 C 5.547755 4.058980 1.375190 3.755432 3.882068 21 C 2.803231 5.798550 2.866983 2.392801 2.691685 22 C 1.765138 6.640220 4.178261 2.864968 2.980381 23 C 1.677815 8.379598 6.588390 4.429934 4.362289 24 C 2.555840 8.509339 6.059379 4.896984 4.867472 25 C 3.982159 9.725598 7.065997 6.352421 6.297988 26 C 4.662584 10.802309 8.412526 7.291849 7.206231 27 C 6.038150 11.970723 9.428823 8.629131 8.534828 28 C 6.741658 12.166753 9.288252 9.118195 9.038743 29 C 6.299211 11.228549 8.092743 8.394039 8.341087 30 C 4.995350 9.978338 6.890664 7.014326 6.977650 31 C 8.163805 13.471112 10.533242 10.541094 10.453849 32 H 8.278798 5.442507 5.203510 5.573815 6.053268 33 H 5.030821 5.721967 5.447427 2.663041 3.325143 34 H 4.730603 2.554589 4.516796 2.430553 1.964143 35 H 8.043752 2.577815 4.532833 6.081515 5.792485 36 H 3.747113 6.084602 2.207141 3.368582 3.650877 37 H 2.408428 9.150272 7.651925 5.200605 5.088314 38 H 4.369533 10.843632 8.788016 7.131802 7.034977 39 H 6.720041 12.826775 10.448629 9.408063 9.298804 40 H 7.132397 11.577658 8.230549 9.024411 8.982653 41 H 4.952187 9.305652 5.958669 6.588012 6.581563 42 H 4.901947 6.225366 2.301538 3.293118 4.061058 43 H 3.925260 6.655958 3.865708 2.493287 3.441007 6 7 8 9 10 6 N 0.000000 7 N 2.259104 0.000000 8 N 2.184133 1.351074 0.000000 9 N 7.964682 6.884226 6.024805 0.000000 10 N 15.521774 14.284814 13.511946 7.578886 0.000000 11 C 1.357302 1.317235 2.076731 7.946422 15.440291 12 C 1.318262 2.204948 1.343448 6.784604 14.314125 13 C 3.585200 2.426840 1.439619 4.680001 12.101657 14 C 4.257232 3.352684 2.456267 3.766533 11.336157 15 C 4.274305 3.199951 2.865831 4.622609 12.006236 16 C 4.180765 3.744799 3.466257 5.546036 12.845160 17 C 4.807539 4.312869 4.419511 6.582927 13.625921 18 C 5.497925 4.490254 4.890555 6.828557 13.607268 19 C 5.546192 4.027076 4.473511 6.136216 12.858581 20 C 4.943222 3.326776 3.467230 5.034423 12.076243 21 C 5.695936 4.549408 3.748859 2.371462 9.897815 22 C 6.697794 5.801947 4.846024 1.339925 8.875023 23 C 8.461678 7.949939 6.823436 2.298297 7.754412 24 C 8.849997 7.983228 7.005145 1.334612 6.836948 25 C 10.270008 9.283787 8.365995 2.432364 5.369806 26 C 11.276654 10.450827 9.449243 3.705425 4.825561 27 C 12.591534 11.666784 10.714023 4.845052 3.508762 28 C 12.982359 11.840048 11.009665 5.045218 2.586939 29 C 12.125507 10.829696 10.101870 4.206760 3.489902 30 C 10.757295 9.512876 8.753435 2.825624 4.810804 31 C 14.385003 13.188004 12.390400 6.441858 1.159044 32 H 2.145618 2.092871 3.115160 8.871917 16.320996 33 H 2.146952 3.226458 2.125410 6.599742 14.047383 34 H 4.043355 4.156746 3.626468 5.742613 13.061922 35 H 6.298291 5.377358 5.890876 7.752775 14.276122 36 H 6.179979 4.676829 4.141838 2.544877 9.691850 37 H 9.195176 8.854546 7.673106 3.330379 7.693085 38 H 11.133664 10.514930 9.422295 4.059203 5.626895 39 H 13.395262 12.571855 11.569017 5.803844 3.498391 40 H 12.612124 11.168547 10.550189 4.843853 3.463890 41 H 10.151110 8.763629 8.112439 2.466207 5.622672 42 H 4.203194 2.492255 2.047006 4.762022 11.946997 43 H 3.998530 3.233971 2.077328 4.625626 11.889277 11 12 13 14 15 11 C 0.000000 12 C 2.085481 0.000000 13 C 3.457679 2.511965 0.000000 14 C 4.250618 3.195240 1.545827 0.000000 15 C 3.997557 3.605340 2.542814 1.559290 0.000000 16 C 4.120783 3.747378 3.565819 2.556068 1.394327 17 C 4.533250 4.703547 4.691692 3.818661 2.384790 18 C 4.888426 5.457372 5.066333 4.344604 2.785564 19 C 4.758476 5.345753 4.407799 3.857283 2.429484 20 C 4.286283 4.466678 3.134088 2.578850 1.390258 21 C 5.595001 4.599576 2.498464 1.470548 2.418303 22 C 6.777983 5.505416 3.575539 2.559003 3.600834 23 C 8.799907 7.197928 5.628336 4.714761 5.822106 24 C 8.978910 7.615147 5.684765 4.777305 5.736679 25 C 10.335041 9.040672 7.004558 6.143800 7.006883 26 C 11.451706 10.014465 8.112342 7.271061 8.212819 27 C 12.710758 11.335470 9.348466 8.528655 9.404883 28 C 12.958286 11.764922 9.612701 8.811704 9.552671 29 C 11.989234 10.955386 8.704500 7.914157 8.544449 30 C 10.650079 9.585189 7.365695 6.543989 7.217404 31 C 14.328275 13.172704 10.984890 10.204951 10.904483 32 H 1.077240 3.125059 4.441407 5.201025 4.740852 33 H 3.142095 1.075879 2.837866 3.303542 4.007581 34 H 4.331767 3.548367 3.809869 2.784277 2.174192 35 H 5.650785 6.397424 6.136400 5.425734 3.866514 36 H 5.845974 5.192342 2.897505 2.183835 2.657742 37 H 9.638634 7.926342 6.536105 5.658277 6.783140 38 H 11.435065 9.853688 8.145242 7.312735 8.350488 39 H 13.582903 12.122790 10.221620 9.411455 10.333915 40 H 12.368071 11.488556 9.160865 8.408401 8.913853 41 H 9.935723 9.034848 6.739678 5.937414 6.482695 42 H 3.740642 3.330332 1.083069 2.177781 2.842570 43 H 4.117925 2.783711 1.087808 2.148533 3.471943 16 17 18 19 20 16 C 0.000000 17 C 1.382496 0.000000 18 C 2.427678 1.392165 0.000000 19 C 2.809812 2.398046 1.384243 0.000000 20 C 2.390105 2.709654 2.356787 1.366221 0.000000 21 C 3.533431 4.662487 4.963931 4.269101 2.992781 22 C 4.472063 5.641182 6.063853 5.481545 4.283465 23 C 6.409639 7.602882 8.202925 7.780695 6.644640 24 C 6.513980 7.597210 7.967114 7.378214 6.287893 25 C 7.812566 8.805782 9.057121 8.408046 7.398787 26 C 8.931628 9.963721 10.308862 9.727614 8.706208 27 C 10.151867 11.120187 11.375475 10.750872 9.788429 28 C 10.382788 11.247016 11.332815 10.616528 9.740914 29 C 9.444373 10.241655 10.212572 9.426635 8.597312 30 C 8.123304 8.978321 9.016556 8.248869 7.349348 31 C 11.739626 12.555298 12.580411 11.844701 11.023160 32 H 4.765873 4.896977 5.085175 5.030073 4.819565 33 H 4.071822 5.180980 6.093376 6.039843 5.072423 34 H 1.079007 2.126611 3.391873 3.887565 3.388187 35 H 3.384448 2.127694 1.085944 2.172224 3.362269 36 H 3.931624 4.840076 4.831728 3.897792 2.687946 37 H 7.267022 8.467215 9.145502 8.793188 7.670700 38 H 8.977083 10.079804 10.561600 10.066726 8.998365 39 H 11.031332 12.025230 12.340739 11.757490 10.781746 40 H 9.856513 10.553817 10.385078 9.536205 8.802517 41 H 7.457868 8.241907 8.166280 7.326598 6.470493 42 H 4.068649 5.011832 5.090698 4.178734 2.931353 43 H 4.410131 5.632817 6.104292 5.466733 4.162084 21 22 23 24 25 21 C 0.000000 22 C 1.378573 0.000000 23 C 3.778668 2.415242 0.000000 24 C 3.518499 2.219409 1.402340 0.000000 25 C 4.794862 3.599062 2.550488 1.467529 0.000000 26 C 6.005825 4.716657 3.011627 2.499367 1.397253 27 C 7.202458 5.972126 4.393007 3.765248 2.413558 28 C 7.396583 6.316027 5.202556 4.250269 2.782946 29 C 6.458607 5.539014 4.958877 3.745825 2.413798 30 C 5.095582 4.158355 3.787061 2.470788 1.397726 31 C 8.775317 7.728715 6.605220 5.678362 4.211060 32 H 6.506756 7.739605 9.820404 9.948999 11.282110 33 H 4.623565 5.286810 6.673681 7.267483 8.716869 34 H 3.855963 4.567930 6.209031 6.542823 7.904351 35 H 5.997732 7.056444 9.143809 8.875634 9.904467 36 H 1.080768 2.083504 4.442434 3.855032 4.912197 37 H 4.821541 3.474243 1.077397 2.231872 2.934025 38 H 6.183543 4.826515 2.704077 2.735105 2.159338 39 H 8.132871 6.856456 5.044162 4.638127 3.393397 40 H 6.940075 6.180125 5.900812 4.610831 3.394171 41 H 4.470207 3.773141 4.060196 2.660369 2.142598 42 H 2.689455 3.879393 6.070822 5.887422 7.082246 43 H 2.810561 3.537252 5.253624 5.450797 6.772727 26 27 28 29 30 26 C 0.000000 27 C 1.382562 0.000000 28 C 2.403022 1.397256 0.000000 29 C 2.786254 2.424467 1.398167 0.000000 30 C 2.413088 2.785287 2.402398 1.381540 0.000000 31 C 3.707648 2.444497 1.428115 2.446462 3.707797 32 H 12.432619 13.672710 13.867246 12.851934 11.529240 33 H 9.577879 10.929100 11.475712 10.775581 9.404142 34 H 8.908023 10.182767 10.553620 9.729149 8.389086 35 H 11.153308 12.174046 12.077249 10.939214 9.798054 36 H 6.232546 7.303561 7.293462 6.208221 4.911452 37 H 2.875928 4.205732 5.249671 5.290884 4.304884 38 H 1.080017 2.124382 3.375457 3.866178 3.398765 39 H 2.141078 1.079678 2.151408 3.401966 3.864948 40 H 3.866053 3.401753 2.152029 1.079818 2.141045 41 H 3.387793 3.864864 3.385103 2.139440 1.079647 42 H 8.272406 9.423352 9.540911 8.534881 7.250233 43 H 7.765532 9.020908 9.391438 8.595368 7.270254 31 32 33 34 35 31 C 0.000000 32 H 15.221416 0.000000 33 H 12.895630 4.153842 0.000000 34 H 11.936819 5.055925 3.623675 0.000000 35 H 13.281280 5.683405 7.054837 4.248054 0.000000 36 H 8.610012 6.658871 5.390894 4.490319 5.814367 37 H 6.579648 10.676373 7.297356 6.957845 10.071079 38 H 4.566845 12.449701 9.312405 8.825233 11.435311 39 H 2.665116 14.565621 11.650974 10.994215 13.141204 40 H 2.667478 13.177269 11.396058 10.241473 11.052616 41 H 4.582894 10.767199 8.964035 7.838492 8.933336 42 H 10.864100 4.580725 3.823824 4.539331 6.125238 43 H 10.767689 5.142843 2.774667 4.460321 7.181256 36 37 38 39 40 36 H 0.000000 37 H 5.516788 0.000000 38 H 6.581425 2.205142 0.000000 39 H 8.299417 4.646361 2.446623 0.000000 40 H 6.533727 6.311859 4.945946 4.292406 0.000000 41 H 4.108932 4.787062 4.288505 4.944538 2.471747 42 H 2.668215 7.040114 8.432868 10.347632 8.879687 43 H 3.361464 6.074099 7.707741 9.832320 9.133871 41 42 43 41 H 0.000000 42 H 6.523892 0.000000 43 H 6.768346 1.778937 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3319182 0.0585921 0.0557132 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.0700285226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.0348897911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.059237 0.031977 -0.017548 Rot= 0.999997 -0.000612 0.000209 0.002224 Ang= -0.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3272 1100. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3042 2895. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80499175 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000529070 -0.000598981 -0.000920439 2 9 0.000484748 0.000569189 0.000508614 3 9 -0.000234880 -0.000006842 0.000689479 4 8 0.000180749 -0.000710216 0.001114517 5 1 -0.000344354 0.000099137 0.000071522 6 7 0.000479943 0.000284178 0.000800337 7 7 0.000531697 -0.000237716 -0.000274522 8 7 -0.000778387 0.000087393 0.001065874 9 7 0.000043598 -0.000087508 0.000364726 10 7 0.000038637 -0.001028052 0.000203201 11 6 -0.000675950 0.000263966 -0.000508788 12 6 0.000088836 -0.000408168 -0.000831033 13 6 0.000436164 -0.000363106 -0.000201047 14 6 0.000392038 0.001439755 -0.001447168 15 6 -0.000027304 -0.001126438 0.000250321 16 6 -0.000082288 0.000267476 0.000328742 17 6 -0.000454682 -0.000602593 -0.000276408 18 6 0.000040818 0.000658723 0.000071963 19 6 -0.000095629 -0.001274599 -0.000139904 20 6 0.000065639 0.000810105 -0.000492882 21 6 -0.000250865 0.000008082 0.000555583 22 6 -0.000312443 0.000653628 -0.000072568 23 6 -0.000416257 0.000218467 0.000335283 24 6 0.000350055 0.000046662 -0.000613030 25 6 0.000091172 -0.000351025 -0.000029757 26 6 -0.000111362 0.000232828 0.000180445 27 6 0.000167505 -0.000014990 -0.000647938 28 6 -0.000078831 -0.000965368 0.000683553 29 6 0.000054143 -0.000198680 -0.000153774 30 6 -0.000112838 0.000301983 0.000333155 31 6 -0.000022830 0.002113246 -0.000603396 32 1 0.000047605 0.000042984 -0.000052295 33 1 -0.000036399 -0.000012407 -0.000042334 34 1 0.000029433 -0.000055705 -0.000385980 35 1 0.000062555 0.000037256 -0.000001041 36 1 -0.000007015 0.000193161 -0.000089111 37 1 -0.000052887 0.000051312 0.000061765 38 1 0.000034273 -0.000129007 -0.000059446 39 1 -0.000015046 -0.000031103 0.000090346 40 1 -0.000027797 0.000100059 0.000081562 41 1 0.000041574 -0.000043330 -0.000066004 42 1 -0.000177829 -0.000102566 0.000067226 43 1 0.000125621 -0.000131192 0.000050652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113246 RMS 0.000481397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248214 RMS 0.000322605 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -5.30D-04 DEPred=-6.08D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.7999D-01 6.3849D-01 Trust test= 8.71D-01 RLast= 2.13D-01 DXMaxT set to 1.80D-01 ITU= 1 -1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00890 0.01177 0.01203 0.01212 Eigenvalues --- 0.01440 0.01471 0.01595 0.01633 0.01716 Eigenvalues --- 0.01749 0.01841 0.01872 0.01976 0.02089 Eigenvalues --- 0.02122 0.02125 0.02140 0.02184 0.02192 Eigenvalues --- 0.02204 0.02225 0.02225 0.02232 0.02254 Eigenvalues --- 0.02256 0.02259 0.02270 0.02284 0.02346 Eigenvalues --- 0.02356 0.02383 0.02498 0.02538 0.02560 Eigenvalues --- 0.02732 0.03780 0.04692 0.05515 0.06933 Eigenvalues --- 0.07045 0.08144 0.09213 0.11692 0.12641 Eigenvalues --- 0.15975 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16012 0.16156 Eigenvalues --- 0.16188 0.17191 0.19121 0.22001 0.22062 Eigenvalues --- 0.22535 0.22980 0.23439 0.23519 0.23744 Eigenvalues --- 0.23768 0.23897 0.24309 0.24872 0.24946 Eigenvalues --- 0.24962 0.24993 0.24999 0.24999 0.25783 Eigenvalues --- 0.27106 0.27761 0.28166 0.28606 0.34697 Eigenvalues --- 0.34896 0.35072 0.35445 0.35507 0.35789 Eigenvalues --- 0.35872 0.35892 0.35949 0.35958 0.36020 Eigenvalues --- 0.36165 0.36300 0.36307 0.36432 0.38390 Eigenvalues --- 0.40119 0.41281 0.42146 0.42816 0.42932 Eigenvalues --- 0.43954 0.44430 0.45002 0.46077 0.46238 Eigenvalues --- 0.46985 0.47059 0.47274 0.47334 0.48780 Eigenvalues --- 0.48993 0.49450 0.51929 0.52241 0.52756 Eigenvalues --- 0.53903 0.54226 0.54557 0.56302 0.57317 Eigenvalues --- 0.60117 0.63724 1.28790 RFO step: Lambda=-2.03396722D-04 EMin= 2.69520252D-03 Quartic linear search produced a step of -0.10406. Iteration 1 RMS(Cart)= 0.01089743 RMS(Int)= 0.00029273 Iteration 2 RMS(Cart)= 0.00029366 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33563 0.00033 -0.00079 0.00325 0.00247 3.33809 R2 3.17061 0.00044 -0.00113 0.00348 0.00235 3.17296 R3 2.55010 -0.00089 0.00063 -0.00247 -0.00184 2.54825 R4 2.59873 0.00023 0.00074 -0.00066 0.00008 2.59881 R5 1.82261 0.00031 -0.00035 0.00156 0.00121 1.82381 R6 2.65688 0.00054 -0.00057 0.00246 0.00188 2.65876 R7 2.56493 -0.00007 0.00006 -0.00042 -0.00036 2.56457 R8 2.49115 -0.00030 0.00012 -0.00025 -0.00014 2.49102 R9 2.55316 0.00040 -0.00025 0.00144 0.00119 2.55435 R10 2.48921 -0.00013 0.00000 -0.00003 -0.00003 2.48919 R11 2.53875 0.00045 -0.00015 0.00068 0.00053 2.53928 R12 2.72049 -0.00022 0.00025 -0.00107 -0.00081 2.71967 R13 2.53209 -0.00024 0.00026 -0.00063 -0.00037 2.53172 R14 2.52205 -0.00052 -0.00032 -0.00029 -0.00061 2.52144 R15 2.19028 -0.00021 0.00006 -0.00030 -0.00024 2.19004 R16 2.03569 0.00007 -0.00011 0.00055 0.00045 2.03614 R17 2.03312 -0.00001 -0.00017 0.00060 0.00043 2.03355 R18 2.92119 -0.00004 0.00029 -0.00111 -0.00082 2.92037 R19 2.04670 -0.00013 -0.00025 0.00085 0.00059 2.04730 R20 2.05566 0.00018 -0.00014 0.00070 0.00056 2.05622 R21 2.94663 -0.00061 0.00057 -0.00397 -0.00340 2.94323 R22 2.77893 -0.00014 -0.00031 0.00177 0.00147 2.78040 R23 2.63490 0.00005 -0.00011 0.00050 0.00040 2.63529 R24 2.62721 0.00014 0.00030 -0.00059 -0.00029 2.62692 R25 2.61254 0.00009 -0.00016 0.00062 0.00047 2.61300 R26 2.03903 0.00006 -0.00009 0.00049 0.00040 2.03943 R27 2.63081 0.00004 -0.00021 0.00032 0.00010 2.63091 R28 2.61584 -0.00069 0.00083 -0.00242 -0.00159 2.61425 R29 2.05214 -0.00002 0.00003 0.00000 0.00003 2.05217 R30 2.58178 -0.00054 0.00044 -0.00142 -0.00099 2.58080 R31 2.60513 -0.00087 -0.00043 -0.00009 -0.00052 2.60461 R32 2.04236 0.00018 -0.00007 0.00019 0.00012 2.04248 R33 2.65004 -0.00008 0.00066 -0.00133 -0.00068 2.64936 R34 2.03598 0.00000 -0.00004 0.00017 0.00013 2.03611 R35 2.77323 -0.00001 0.00001 -0.00015 -0.00014 2.77309 R36 2.64043 -0.00015 0.00007 -0.00047 -0.00040 2.64003 R37 2.64132 0.00021 0.00002 0.00025 0.00027 2.64159 R38 2.61266 -0.00018 0.00004 -0.00036 -0.00031 2.61235 R39 2.04094 0.00014 -0.00017 0.00077 0.00060 2.04154 R40 2.64043 0.00015 0.00001 0.00011 0.00012 2.64056 R41 2.04029 0.00009 -0.00011 0.00050 0.00039 2.04069 R42 2.64215 -0.00009 0.00005 -0.00024 -0.00020 2.64196 R43 2.69875 0.00001 -0.00005 0.00022 0.00017 2.69891 R44 2.61073 -0.00017 -0.00004 -0.00010 -0.00014 2.61059 R45 2.04056 0.00011 -0.00011 0.00054 0.00043 2.04099 R46 2.04024 0.00003 -0.00008 0.00029 0.00021 2.04045 A1 1.55436 -0.00055 0.00002 -0.00109 -0.00106 1.55330 A2 1.91010 -0.00031 0.00090 -0.00388 -0.00298 1.90712 A3 1.78742 0.00049 -0.00058 0.00364 0.00306 1.79048 A4 1.78376 0.00039 -0.00068 0.00416 0.00348 1.78724 A5 1.91692 -0.00041 0.00049 -0.00271 -0.00221 1.91470 A6 2.10829 -0.00033 -0.00016 0.00048 0.00032 2.10861 A7 2.25092 0.00076 -0.00021 0.00227 0.00206 2.25298 A8 1.95760 -0.00033 -0.00025 -0.00010 -0.00035 1.95725 A9 2.01176 -0.00038 0.00074 -0.00457 -0.00383 2.00793 A10 2.15014 0.00020 -0.00032 0.00216 0.00183 2.15196 A11 2.12129 0.00018 -0.00042 0.00240 0.00198 2.12327 A12 1.92477 -0.00009 0.00003 -0.00051 -0.00048 1.92429 A13 2.21965 0.00001 -0.00004 0.00035 0.00031 2.21996 A14 2.13876 0.00008 0.00001 0.00017 0.00018 2.13894 A15 1.93158 -0.00003 -0.00009 -0.00019 -0.00028 1.93130 A16 1.87857 -0.00002 -0.00041 0.00084 0.00044 1.87901 A17 1.91587 0.00010 0.00014 0.00083 0.00097 1.91684 A18 1.93097 -0.00020 0.00005 -0.00212 -0.00206 1.92890 A19 1.88621 0.00013 0.00051 -0.00047 0.00004 1.88625 A20 1.92092 0.00002 -0.00020 0.00113 0.00093 1.92184 A21 1.83133 0.00002 -0.00006 0.00092 0.00087 1.83221 A22 1.95143 0.00039 0.00060 -0.00124 -0.00064 1.95079 A23 1.96450 -0.00052 -0.00107 -0.00069 -0.00176 1.96274 A24 1.91901 0.00014 0.00054 -0.00062 -0.00008 1.91893 A25 1.95171 0.00027 -0.00052 0.00165 0.00113 1.95285 A26 1.84783 -0.00027 0.00051 -0.00004 0.00047 1.84830 A27 2.09010 0.00098 -0.00077 0.00314 0.00237 2.09246 A28 2.12624 -0.00088 0.00143 -0.00449 -0.00306 2.12318 A29 2.06403 -0.00009 -0.00061 0.00112 0.00051 2.06454 A30 2.06591 -0.00011 -0.00022 0.00019 -0.00002 2.06589 A31 2.13881 0.00033 0.00000 0.00089 0.00089 2.13970 A32 2.07714 -0.00023 0.00028 -0.00141 -0.00114 2.07601 A33 2.06187 0.00012 -0.00033 0.00114 0.00081 2.06268 A34 2.08950 -0.00021 0.00012 -0.00112 -0.00100 2.08850 A35 2.13064 0.00010 0.00021 0.00012 0.00033 2.13097 A36 2.08522 -0.00028 0.00117 -0.00326 -0.00209 2.08312 A37 2.05581 0.00019 -0.00067 0.00206 0.00139 2.05721 A38 2.14111 0.00009 -0.00047 0.00122 0.00074 2.14186 A39 2.05830 0.00055 -0.00242 0.00613 0.00371 2.06201 A40 2.03720 -0.00018 -0.00020 -0.00011 -0.00032 2.03688 A41 2.08738 0.00036 -0.00169 0.00456 0.00287 2.09025 A42 2.15748 -0.00016 0.00189 -0.00424 -0.00235 2.15513 A43 2.23068 -0.00135 -0.00080 -0.00116 -0.00195 2.22873 A44 2.04044 0.00057 0.00035 0.00069 0.00104 2.04148 A45 2.01200 0.00078 0.00045 0.00045 0.00090 2.01290 A46 1.96760 0.00051 0.00028 0.00015 0.00044 1.96804 A47 2.19438 -0.00103 -0.00045 -0.00045 -0.00090 2.19348 A48 2.11984 0.00052 0.00014 0.00036 0.00050 2.12033 A49 1.95200 0.00008 0.00025 -0.00045 -0.00019 1.95180 A50 2.09983 0.00005 -0.00031 0.00133 0.00102 2.10085 A51 2.23131 -0.00013 0.00007 -0.00090 -0.00083 2.23048 A52 1.99317 0.00029 -0.00031 0.00147 0.00116 1.99433 A53 2.10118 -0.00020 0.00035 -0.00121 -0.00086 2.10032 A54 2.18879 -0.00009 -0.00005 -0.00024 -0.00029 2.18850 A55 2.12003 0.00011 -0.00018 0.00071 0.00053 2.12056 A56 2.07935 -0.00003 -0.00003 -0.00002 -0.00004 2.07931 A57 2.08380 -0.00007 0.00020 -0.00069 -0.00049 2.08332 A58 2.10329 -0.00002 -0.00014 0.00030 0.00015 2.10344 A59 2.10781 -0.00003 0.00023 -0.00076 -0.00053 2.10728 A60 2.07207 0.00006 -0.00009 0.00046 0.00037 2.07244 A61 2.08811 0.00015 -0.00015 0.00084 0.00069 2.08879 A62 2.09994 -0.00004 -0.00012 0.00029 0.00017 2.10011 A63 2.09514 -0.00011 0.00027 -0.00112 -0.00085 2.09429 A64 2.09950 -0.00016 0.00034 -0.00138 -0.00104 2.09846 A65 2.09101 0.00052 -0.00005 0.00131 0.00127 2.09228 A66 2.09268 -0.00036 -0.00030 0.00007 -0.00023 2.09245 A67 2.08735 0.00005 -0.00025 0.00086 0.00061 2.08795 A68 2.09462 -0.00009 0.00030 -0.00121 -0.00091 2.09371 A69 2.10122 0.00005 -0.00004 0.00035 0.00031 2.10153 A70 2.10432 0.00005 0.00000 0.00008 0.00008 2.10440 A71 2.08007 -0.00011 0.00030 -0.00123 -0.00093 2.07913 A72 2.09879 0.00006 -0.00030 0.00116 0.00086 2.09965 A73 3.16781 -0.00225 -0.00435 -0.06028 -0.06463 3.10318 A74 3.14210 -0.00005 -0.00017 -0.00098 -0.00115 3.14096 D1 -0.00894 0.00018 0.00192 -0.00234 -0.00043 -0.00937 D2 3.07686 0.00016 0.00135 -0.00094 0.00041 3.07727 D3 0.00548 -0.00018 -0.00202 0.00266 0.00064 0.00611 D4 3.13756 -0.00006 -0.00046 0.00058 0.00011 3.13767 D5 -2.86301 -0.00016 -0.00183 0.00739 0.00556 -2.85745 D6 -0.78353 0.00022 -0.00089 0.00655 0.00566 -0.77787 D7 1.29387 -0.00020 -0.00056 0.00516 0.00461 1.29847 D8 -0.00124 0.00034 0.00123 0.00258 0.00380 0.00256 D9 3.13782 -0.00003 0.00004 -0.00128 -0.00124 3.13657 D10 -0.00921 -0.00020 -0.00063 -0.00145 -0.00208 -0.01129 D11 3.13535 -0.00011 0.00028 -0.00303 -0.00276 3.13259 D12 -0.01593 0.00018 0.00079 0.00147 0.00226 -0.01366 D13 -3.04104 0.00001 -0.00023 0.00093 0.00071 -3.04033 D14 0.01068 -0.00033 -0.00127 -0.00254 -0.00381 0.00687 D15 -3.12842 0.00004 -0.00011 0.00125 0.00114 -3.12728 D16 0.01661 0.00001 -0.00009 -0.00003 -0.00012 0.01649 D17 -3.12779 -0.00007 -0.00094 0.00147 0.00053 -3.12727 D18 3.02945 0.00010 0.00105 0.00036 0.00141 3.03086 D19 -0.11496 0.00002 0.00020 0.00186 0.00206 -0.11290 D20 1.76118 -0.00015 0.00025 -0.00114 -0.00089 1.76029 D21 -0.35085 0.00013 0.00049 0.00104 0.00153 -0.34932 D22 -2.44148 0.00006 0.00090 -0.00131 -0.00040 -2.44188 D23 -1.23934 -0.00025 -0.00104 -0.00139 -0.00243 -1.24177 D24 2.93182 0.00002 -0.00079 0.00078 -0.00001 2.93181 D25 0.84120 -0.00005 -0.00038 -0.00156 -0.00194 0.83925 D26 0.00998 -0.00012 -0.00125 0.00133 0.00008 0.01006 D27 -3.07852 -0.00005 -0.00068 0.00002 -0.00066 -3.07918 D28 -0.00584 -0.00002 -0.00032 0.00074 0.00042 -0.00542 D29 -3.13807 0.00002 0.00061 -0.00150 -0.00090 -3.13897 D30 1.19562 0.00058 0.00774 -0.00264 0.00510 1.20071 D31 -0.90549 0.00003 0.00677 -0.00138 0.00539 -0.90010 D32 -2.95294 0.00011 0.00611 -0.00195 0.00416 -2.94878 D33 -3.00689 0.00040 0.00721 -0.00307 0.00413 -3.00276 D34 1.17518 -0.00014 0.00624 -0.00181 0.00443 1.17961 D35 -0.87226 -0.00006 0.00558 -0.00238 0.00320 -0.86906 D36 -0.90273 0.00039 0.00731 -0.00326 0.00405 -0.89868 D37 -3.00384 -0.00015 0.00634 -0.00199 0.00435 -2.99949 D38 1.23190 -0.00007 0.00568 -0.00256 0.00312 1.23502 D39 -0.04147 -0.00064 0.00056 -0.00718 -0.00661 -0.04808 D40 -3.10096 -0.00071 -0.00013 -0.00398 -0.00410 -3.10506 D41 1.98540 -0.00029 0.00120 -0.00717 -0.00597 1.97944 D42 -1.07410 -0.00037 0.00051 -0.00397 -0.00346 -1.07755 D43 -2.18667 -0.00006 0.00119 -0.00556 -0.00438 -2.19105 D44 1.03701 -0.00013 0.00050 -0.00236 -0.00187 1.03515 D45 0.09696 -0.00014 -0.00099 0.00033 -0.00066 0.09630 D46 -3.03186 -0.00010 -0.00129 0.00159 0.00029 -3.03157 D47 -1.95954 -0.00000 0.00014 -0.00150 -0.00136 -1.96090 D48 1.19483 0.00004 -0.00016 -0.00025 -0.00041 1.19441 D49 2.23385 -0.00015 -0.00055 -0.00164 -0.00219 2.23166 D50 -0.89496 -0.00011 -0.00085 -0.00039 -0.00124 -0.89620 D51 -3.08900 0.00004 -0.00065 0.00225 0.00160 -3.08740 D52 -0.00327 -0.00014 0.00079 -0.00472 -0.00393 -0.00720 D53 -0.02660 0.00007 0.00011 -0.00110 -0.00100 -0.02759 D54 3.05914 -0.00011 0.00155 -0.00808 -0.00653 3.05260 D55 0.04999 -0.00045 0.00052 -0.00756 -0.00704 0.04296 D56 3.14041 0.00005 0.00048 -0.00274 -0.00226 3.13815 D57 -3.01068 -0.00057 -0.00015 -0.00450 -0.00465 -3.01534 D58 0.07973 -0.00008 -0.00019 0.00032 0.00012 0.07985 D59 3.13623 -0.00008 0.00008 -0.00177 -0.00169 3.13455 D60 -0.05762 -0.00000 0.00016 0.00140 0.00156 -0.05606 D61 0.04848 0.00008 -0.00130 0.00488 0.00358 0.05206 D62 3.13781 0.00015 -0.00122 0.00805 0.00683 -3.13854 D63 -3.10157 0.00001 -0.00009 0.00193 0.00184 -3.09972 D64 0.08785 0.00003 -0.00067 0.00143 0.00076 0.08861 D65 0.09310 -0.00008 -0.00016 -0.00135 -0.00151 0.09159 D66 -3.00068 -0.00005 -0.00074 -0.00185 -0.00259 -3.00327 D67 -0.04076 0.00008 0.00002 0.00065 0.00067 -0.04008 D68 3.05057 0.00006 0.00063 0.00119 0.00182 3.05240 D69 3.04384 0.00049 0.00014 0.00469 0.00484 3.04869 D70 -0.04517 -0.00000 0.00014 -0.00012 0.00002 -0.04515 D71 0.09671 -0.00007 0.00041 -0.00389 -0.00348 0.09323 D72 -3.10521 -0.00009 -0.00021 -0.00238 -0.00259 -3.10779 D73 -3.05748 -0.00012 0.00070 -0.00512 -0.00442 -3.06189 D74 0.02379 -0.00014 0.00009 -0.00361 -0.00352 0.02027 D75 -0.00110 0.00016 0.00181 -0.00257 -0.00076 -0.00186 D76 3.13057 0.00011 0.00084 -0.00021 0.00064 3.13121 D77 -3.13230 0.00002 0.00011 -0.00031 -0.00020 -3.13250 D78 -0.00062 -0.00003 -0.00086 0.00206 0.00119 0.00057 D79 -3.06363 -0.00006 -0.00066 -0.00049 -0.00115 -3.06478 D80 0.07846 -0.00005 -0.00052 -0.00090 -0.00142 0.07704 D81 0.08844 -0.00001 0.00038 -0.00301 -0.00263 0.08581 D82 -3.05265 -0.00000 0.00051 -0.00341 -0.00290 -3.05555 D83 -3.13849 0.00000 0.00003 -0.00019 -0.00016 -3.13865 D84 0.00910 0.00001 -0.00008 0.00022 0.00015 0.00925 D85 0.00260 -0.00000 -0.00011 0.00021 0.00011 0.00271 D86 -3.13299 -0.00000 -0.00021 0.00062 0.00041 -3.13258 D87 3.13878 -0.00000 -0.00003 0.00015 0.00012 3.13890 D88 -0.00098 -0.00001 0.00003 -0.00026 -0.00023 -0.00121 D89 -0.00232 0.00000 0.00010 -0.00024 -0.00014 -0.00247 D90 3.14110 -0.00001 0.00016 -0.00065 -0.00049 3.14061 D91 -0.00100 0.00000 0.00003 -0.00004 -0.00001 -0.00101 D92 -3.14075 0.00000 -0.00003 0.00020 0.00017 -3.14058 D93 3.13471 -0.00000 0.00014 -0.00044 -0.00031 3.13441 D94 -0.00504 -0.00000 0.00007 -0.00021 -0.00013 -0.00517 D95 -0.00090 0.00000 0.00005 -0.00011 -0.00006 -0.00096 D96 3.14134 0.00000 -0.00001 0.00007 0.00006 3.14140 D97 3.13886 0.00000 0.00011 -0.00034 -0.00024 3.13862 D98 -0.00209 -0.00000 0.00005 -0.00017 -0.00011 -0.00221 D99 0.00118 -0.00000 -0.00006 0.00008 0.00003 0.00121 D100 -3.14146 0.00000 -0.00006 0.00024 0.00018 -3.14127 D101 -3.14106 -0.00000 -0.00000 -0.00009 -0.00009 -3.14115 D102 -0.00051 0.00000 -0.00001 0.00007 0.00006 -0.00045 D103 0.00045 0.00000 -0.00002 0.00009 0.00008 0.00052 D104 3.14019 0.00001 -0.00008 0.00050 0.00042 3.14061 D105 -3.14010 -0.00000 -0.00001 -0.00007 -0.00008 -3.14018 D106 -0.00036 0.00000 -0.00007 0.00034 0.00027 -0.00009 Item Value Threshold Converged? Maximum Force 0.002248 0.000002 NO RMS Force 0.000323 0.000001 NO Maximum Displacement 0.112394 0.000006 NO RMS Displacement 0.010906 0.000004 NO Predicted change in Energy=-1.093119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233588 5.338833 7.761769 2 9 0 -0.239955 7.381782 1.462969 3 9 0 3.037971 10.093051 4.834305 4 8 0 2.772866 5.895359 5.078570 5 1 0 1.828670 5.704182 5.020237 6 7 0 4.878484 6.216632 1.523470 7 7 0 4.825498 8.225386 2.549369 8 7 0 4.712620 7.226350 3.452859 9 7 0 1.907533 7.713392 8.762523 10 7 0 -0.152214 9.141637 15.925945 11 6 0 4.926946 7.568310 1.412255 12 6 0 4.734118 6.040218 2.821799 13 6 0 4.452381 7.512012 4.839199 14 6 0 2.960021 7.286720 5.171386 15 6 0 2.067092 8.058779 4.155324 16 6 0 1.261575 7.353300 3.261918 17 6 0 0.531300 8.068136 2.330422 18 6 0 0.527371 9.460093 2.303619 19 6 0 1.358264 10.157253 3.162326 20 6 0 2.120633 9.443235 4.042160 21 6 0 2.607960 7.813832 6.499166 22 6 0 2.241260 7.099515 7.619430 23 6 0 1.792303 5.500547 9.373709 24 6 0 1.659251 6.845807 9.745367 25 6 0 1.273413 7.325347 11.077507 26 6 0 1.096199 6.444550 12.147328 27 6 0 0.729105 6.918109 13.393122 28 6 0 0.535286 8.288879 13.582678 29 6 0 0.712472 9.178616 12.518933 30 6 0 1.079114 8.695069 11.277885 31 6 0 0.155753 8.782751 14.867907 32 1 0 5.046438 8.080566 0.471898 33 1 0 4.644802 5.104205 3.345162 34 1 0 1.230018 6.274892 3.234445 35 1 0 -0.168830 9.952920 1.631507 36 1 0 2.623749 8.887756 6.620166 37 1 0 1.637306 4.627801 9.986263 38 1 0 1.248591 5.382693 12.019407 39 1 0 0.593869 6.234602 14.218155 40 1 0 0.561782 10.237307 12.670450 41 1 0 1.218014 9.372441 10.448574 42 1 0 4.730130 8.543465 5.019980 43 1 0 5.042258 6.849676 5.469536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.068729 0.000000 3 F 5.640892 5.427862 0.000000 4 O 2.792865 4.935495 4.213142 0.000000 5 H 2.795252 4.443839 4.556221 0.965120 0.000000 6 N 6.832450 5.249729 5.419940 4.144343 4.668120 7 N 6.497637 5.248881 3.450269 4.004894 4.630619 8 N 5.317426 5.339646 3.595945 2.859566 3.618126 9 N 2.597374 7.616111 4.729858 4.198280 4.248276 10 N 9.317036 14.569916 11.580455 11.694442 11.604933 11 C 7.248522 5.170515 4.653276 4.569539 5.108015 12 C 5.581030 5.328003 4.832448 2.993411 3.658917 13 C 4.264641 5.782206 2.943185 2.343424 3.191376 14 C 3.321452 4.899106 2.827578 1.406956 1.951211 15 C 4.520207 3.609649 2.354120 2.455787 2.519732 16 C 5.025091 2.343420 3.624117 2.776656 2.476464 17 C 6.312401 1.348477 4.080822 4.159074 3.808747 18 C 7.048926 2.369569 3.620514 5.044792 4.814588 19 C 6.718499 3.625653 2.370876 4.882298 4.847985 20 C 5.540250 4.058841 1.375232 3.753263 3.875874 21 C 2.803558 5.801773 2.855085 2.392870 2.691681 22 C 1.766443 6.643652 4.165684 2.861568 2.978757 23 C 1.679058 8.381463 6.576395 4.423302 4.358384 24 C 2.556462 8.514245 6.046817 4.891062 4.864038 25 C 3.982750 9.733078 7.053468 6.346690 6.294999 26 C 4.663625 10.808295 8.400140 7.285614 7.202783 27 C 6.039017 11.978423 9.416181 8.622921 8.531581 28 C 6.743144 12.178307 9.276449 9.113483 9.037085 29 C 6.299868 11.241444 8.080696 8.389518 8.339546 30 C 4.996019 9.989857 6.878313 7.009899 6.976059 31 C 8.165486 13.483755 10.521275 10.536481 10.452408 32 H 8.280787 5.423695 5.207172 5.582623 6.057113 33 H 5.037402 5.708841 5.448673 2.671099 3.331133 34 H 4.730752 2.554242 4.517364 2.434178 1.968031 35 H 8.039994 2.577637 4.534437 6.082731 5.790101 36 H 3.748377 6.088139 2.193996 3.369450 3.650625 37 H 2.410289 9.151779 7.640254 5.194386 5.084941 38 H 4.370312 10.846682 8.775821 7.124708 7.030521 39 H 6.721310 12.833785 10.436374 9.401868 9.295578 40 H 7.133382 11.593292 8.219336 9.020978 8.982204 41 H 4.951798 9.318235 5.945716 6.583662 6.579960 42 H 4.900999 6.221220 2.301976 3.293445 4.059556 43 H 3.927544 6.651127 3.865251 2.492732 3.441100 6 7 8 9 10 6 N 0.000000 7 N 2.256185 0.000000 8 N 2.183938 1.351706 0.000000 9 N 7.966852 6.883308 6.024803 0.000000 10 N 15.533669 14.302095 13.524526 7.589273 0.000000 11 C 1.357111 1.317221 2.080129 7.947600 15.457051 12 C 1.318188 2.203980 1.343730 6.788321 14.325282 13 C 3.585197 2.427229 1.439190 4.680734 12.115028 14 C 4.258272 3.352025 2.455318 3.766436 11.348448 15 C 4.268968 3.196194 2.860982 4.622881 12.026862 16 C 4.170881 3.737621 3.458654 5.550098 12.867577 17 C 4.793460 4.302651 4.410432 6.587243 13.654956 18 C 5.482779 4.478704 4.881257 6.831782 13.642984 19 C 5.532296 4.016160 4.463890 6.134848 12.892749 20 C 4.935637 3.320824 3.461250 5.031858 12.102940 21 C 5.697708 4.548379 3.748962 2.371386 9.911901 22 C 6.700386 5.800982 4.846032 1.339731 8.882408 23 C 8.465433 7.949631 6.823717 2.298588 7.744061 24 C 8.852057 7.981901 7.004537 1.334291 6.837528 25 C 10.271583 9.282053 8.364999 2.431427 5.370165 26 C 11.279362 10.449874 9.448995 3.704745 4.807365 27 C 12.593572 11.665179 10.713181 4.843926 3.483675 28 C 12.983917 11.838237 11.008739 5.044616 2.586649 29 C 12.125561 10.826719 10.099813 4.205433 3.515221 30 C 10.757624 9.510152 8.751602 2.824361 4.829084 31 C 14.386214 13.185732 12.389138 6.441116 1.158917 32 H 2.146687 2.094200 3.118854 8.872542 16.339505 33 H 2.147246 3.226098 2.125958 6.606686 14.056611 34 H 4.030153 4.147437 3.616835 5.752212 13.084455 35 H 6.280676 5.363781 5.880481 7.757458 14.317452 36 H 6.180214 4.675235 4.141918 2.545935 9.714316 37 H 9.200461 8.855200 7.674332 3.330380 7.671827 38 H 11.137158 10.514599 9.422543 4.058775 5.599371 39 H 13.398256 12.571017 11.568892 5.803142 3.453121 40 H 12.611697 11.165275 10.547952 4.842839 3.508352 41 H 10.149663 8.759402 8.109131 2.463869 5.650875 42 H 4.202588 2.492827 2.047185 4.760536 11.963911 43 H 3.999876 3.235265 2.077867 4.627772 11.898408 11 12 13 14 15 11 C 0.000000 12 C 2.087837 0.000000 13 C 3.460106 2.513058 0.000000 14 C 4.251959 3.197147 1.545394 0.000000 15 C 3.992963 3.600821 2.540914 1.557492 0.000000 16 C 4.111256 3.738508 3.562899 2.556408 1.394537 17 C 4.518248 4.692290 4.688082 3.818426 2.385165 18 C 4.871307 5.446171 5.062597 4.343435 2.786258 19 C 4.743508 5.335010 4.402586 3.852520 2.427360 20 C 4.278684 4.460954 3.130805 2.574934 1.390105 21 C 5.595949 4.603182 2.499694 1.471324 2.417878 22 C 6.779506 5.509421 3.576156 2.558238 3.598688 23 C 8.802635 7.202295 5.628835 4.713119 5.818213 24 C 8.980011 7.618371 5.684707 4.775742 5.734651 25 C 10.335591 9.043493 7.004082 6.142345 7.006031 26 C 11.453352 10.018156 8.112471 7.269584 8.210999 27 C 12.711641 11.338594 9.348000 8.527004 9.403630 28 C 12.958592 11.767888 9.612262 8.810987 9.553763 29 C 11.988043 10.957080 8.703034 7.913103 8.546285 30 C 10.649228 9.587110 7.364457 6.542980 7.218853 31 C 14.328075 13.175418 10.984114 10.204143 10.905814 32 H 1.077477 3.127715 4.444039 5.202742 4.737574 33 H 3.144448 1.076108 2.840196 3.307107 4.003806 34 H 4.319790 3.536109 3.806484 2.787193 2.175078 35 H 5.630396 6.384741 6.132120 5.424857 3.867398 36 H 5.845340 5.195164 2.899725 2.185260 2.659420 37 H 9.642714 7.931879 6.537246 5.657071 6.779098 38 H 11.437609 9.857852 8.145775 7.310930 8.347166 39 H 13.584749 12.126680 10.221776 9.410082 10.332404 40 H 12.366291 11.489990 9.159283 8.407941 8.917360 41 H 9.933083 9.035176 6.737018 5.935784 6.484724 42 H 3.742372 3.331405 1.083384 2.176147 2.841535 43 H 4.122046 2.785801 1.088104 2.148398 3.469971 16 17 18 19 20 16 C 0.000000 17 C 1.382742 0.000000 18 C 2.428162 1.392220 0.000000 19 C 2.807387 2.395901 1.383399 0.000000 20 C 2.390521 2.710521 2.358239 1.365700 0.000000 21 C 3.536187 4.664291 4.964035 4.264724 2.988198 22 C 4.473489 5.642322 6.063628 5.476789 4.278369 23 C 6.408460 7.602009 8.201478 7.775255 6.639127 24 C 6.515429 7.599195 7.968391 7.375141 6.283795 25 C 7.815648 8.809878 9.060620 8.406960 7.395901 26 C 8.933292 9.966282 10.310949 9.725385 8.702605 27 C 10.154517 11.124074 11.378904 10.749748 9.785352 28 C 10.388499 11.254422 11.339708 10.618468 9.739988 29 C 9.451224 10.250451 10.220868 9.429787 8.597013 30 C 8.129537 8.986113 9.023698 8.250952 7.348485 31 C 11.745857 12.563448 12.588019 11.847190 11.022422 32 H 4.757974 4.882698 5.067570 5.015343 4.812896 33 H 4.063445 5.170638 6.083734 6.030594 5.067980 34 H 1.079219 2.126309 3.391999 3.885148 3.388805 35 H 3.385605 2.128631 1.085959 2.171905 3.363430 36 H 3.935468 4.842729 4.832696 3.894835 2.684735 37 H 7.265420 8.465875 9.143632 8.787424 7.665140 38 H 8.976474 10.079808 10.561339 10.062621 8.993605 39 H 11.033424 12.028464 12.343597 11.755971 10.778554 40 H 9.865479 10.565150 10.395981 9.541761 8.803860 41 H 7.465043 8.250890 8.174654 7.329735 6.470076 42 H 4.066712 5.008975 5.087436 4.174287 2.928343 43 H 4.406902 5.629159 6.100944 5.462152 4.159309 21 22 23 24 25 21 C 0.000000 22 C 1.378299 0.000000 23 C 3.778833 2.415731 0.000000 24 C 3.517804 2.218718 1.401983 0.000000 25 C 4.793833 3.598058 2.549915 1.467456 0.000000 26 C 6.005172 4.716143 3.011422 2.499490 1.397042 27 C 7.201323 5.971184 4.392670 3.765172 2.413336 28 C 7.395796 6.315478 5.202913 4.250966 2.783722 29 C 6.457020 5.537597 4.958493 3.745805 2.413911 30 C 5.094124 4.157002 3.786752 2.470818 1.397870 31 C 8.774277 7.728068 6.605858 5.679143 4.211926 32 H 6.507326 7.740717 9.822838 9.949618 11.282066 33 H 4.630178 5.294115 6.681109 7.273879 8.722895 34 H 3.863348 4.575009 6.213400 6.549984 7.913214 35 H 5.998363 7.057313 9.143925 8.878669 9.910152 36 H 1.080835 2.083898 4.443701 3.855735 4.912475 37 H 4.822116 3.475058 1.077465 2.231157 2.932574 38 H 6.183153 4.826248 2.703559 2.735069 2.159096 39 H 8.132239 6.856029 5.044178 4.638366 3.393402 40 H 6.938647 6.178930 5.900811 4.611163 3.394613 41 H 4.467554 3.770580 4.059150 2.659524 2.142245 42 H 2.687743 3.877706 6.070019 5.885714 7.079996 43 H 2.813457 3.539782 5.255942 5.452292 6.773463 26 27 28 29 30 26 C 0.000000 27 C 1.382396 0.000000 28 C 2.403415 1.397322 0.000000 29 C 2.785758 2.423710 1.398063 0.000000 30 C 2.412687 2.784658 2.402667 1.381465 0.000000 31 C 3.708526 2.445529 1.428204 2.446287 3.707902 32 H 12.433689 13.672919 13.866739 12.849904 11.527647 33 H 9.584740 10.935467 11.482030 10.780636 9.409385 34 H 8.915502 10.191337 10.565260 9.741724 8.401009 35 H 11.157574 12.179982 12.086989 10.950447 9.807760 36 H 6.233152 7.303569 7.293621 6.207498 4.910944 37 H 2.874644 4.204407 5.249014 5.289580 4.303781 38 H 1.080336 2.124726 3.376172 3.866002 3.398589 39 H 2.141200 1.079884 2.151120 3.401270 3.864524 40 H 3.865781 3.401078 2.151566 1.080043 2.141347 41 H 3.387203 3.864342 3.385680 2.139983 1.079760 42 H 8.271033 9.421226 9.538414 8.531078 7.246674 43 H 7.767137 9.021707 9.391868 8.594476 7.269725 31 32 33 34 35 31 C 0.000000 32 H 15.220280 0.000000 33 H 12.901818 4.156403 0.000000 34 H 11.949093 5.045511 3.611581 0.000000 35 H 13.291987 5.661220 7.043983 4.249008 0.000000 36 H 8.609718 6.657491 5.396811 4.498071 5.815479 37 H 6.579442 10.680211 7.305902 6.961740 10.070797 38 H 4.568220 12.451792 9.319567 8.830171 11.436980 39 H 2.665931 14.566830 11.658037 11.002190 13.146532 40 H 2.666348 13.174534 11.400911 10.255996 11.066749 41 H 4.583299 10.763821 8.967674 7.851026 8.944326 42 H 10.861116 4.582508 3.826330 4.537107 6.121120 43 H 10.767734 5.146989 2.778058 4.456364 7.177467 36 37 38 39 40 36 H 0.000000 37 H 5.518232 0.000000 38 H 6.582425 2.203325 0.000000 39 H 8.299944 4.645372 2.447223 0.000000 40 H 6.532911 6.310956 4.945992 4.291628 0.000000 41 H 4.107033 4.785514 4.287952 4.944221 2.472926 42 H 2.667578 7.040024 8.432293 10.346300 8.875467 43 H 3.365547 6.077108 7.710043 9.833860 9.132572 41 42 43 41 H 0.000000 42 H 6.518573 0.000000 43 H 6.766093 1.780013 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3337450 0.0585245 0.0556938 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2821.7225933236 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2821.6874269393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.004803 -0.000461 -0.002073 Rot= 1.000000 -0.000111 -0.000017 -0.000202 Ang= -0.03 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 3.33D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2118 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3169 1126. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80499282 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000405131 -0.000087743 -0.000048771 2 9 0.000067071 0.000050420 0.000193809 3 9 -0.000158738 0.000311120 0.000126417 4 8 -0.000340031 -0.000280741 0.000826926 5 1 0.000233294 0.000021665 0.000029789 6 7 0.000059580 -0.000746256 0.000046792 7 7 0.000101621 0.000948048 0.000335179 8 7 -0.000229537 0.000280085 -0.000767307 9 7 0.000027748 -0.000067885 0.000016696 10 7 -0.000045963 0.001483778 -0.000373528 11 6 -0.000213390 -0.000505213 0.001331458 12 6 0.000105534 -0.000107129 -0.000843940 13 6 0.000377612 -0.000146969 0.000125627 14 6 0.000130298 0.000676936 -0.000737757 15 6 -0.000171706 -0.000680411 -0.000082997 16 6 0.000067896 0.000271734 0.000101142 17 6 -0.000028742 -0.000233441 -0.000175222 18 6 0.000145857 0.000235230 0.000072236 19 6 0.000177638 -0.000091813 0.000130093 20 6 -0.000501953 0.000276144 -0.000329150 21 6 -0.000101128 -0.000231140 0.000295143 22 6 -0.000231032 0.000208993 -0.000204711 23 6 -0.000343466 0.000040510 -0.000245105 24 6 0.000374471 0.000026752 -0.000091901 25 6 0.000018488 0.000013013 0.000034861 26 6 -0.000058806 0.000022702 0.000127527 27 6 -0.000041350 -0.000245823 0.000322783 28 6 -0.000012136 0.001824832 -0.000638357 29 6 0.000097351 -0.000216199 -0.000301165 30 6 -0.000026820 0.000267758 0.000012345 31 6 0.000075080 -0.003165059 0.000924223 32 1 -0.000044738 -0.000043700 0.000178174 33 1 0.000050689 0.000090097 -0.000165649 34 1 -0.000005741 0.000044562 -0.000115977 35 1 0.000028022 -0.000021398 0.000067714 36 1 0.000017650 -0.000011633 -0.000043660 37 1 -0.000032364 0.000044918 -0.000056822 38 1 -0.000045883 0.000081046 0.000082002 39 1 0.000007373 0.000013301 -0.000029127 40 1 0.000019238 -0.000022046 -0.000041700 41 1 -0.000002751 -0.000041590 0.000031803 42 1 -0.000035250 -0.000325751 -0.000007713 43 1 0.000083879 0.000038293 -0.000112181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003165059 RMS 0.000458313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343217 RMS 0.000316387 Search for a local minimum. Step number 6 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.07D-06 DEPred=-1.09D-04 R= 9.78D-03 Trust test= 9.78D-03 RLast= 7.17D-02 DXMaxT set to 9.00D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00294 0.00930 0.01150 0.01205 0.01219 Eigenvalues --- 0.01359 0.01469 0.01628 0.01675 0.01716 Eigenvalues --- 0.01789 0.01841 0.01872 0.02005 0.02090 Eigenvalues --- 0.02122 0.02124 0.02128 0.02160 0.02184 Eigenvalues --- 0.02192 0.02225 0.02225 0.02251 0.02255 Eigenvalues --- 0.02256 0.02259 0.02279 0.02290 0.02346 Eigenvalues --- 0.02360 0.02498 0.02513 0.02549 0.02612 Eigenvalues --- 0.03350 0.04611 0.05512 0.06920 0.06964 Eigenvalues --- 0.07249 0.08092 0.09193 0.11821 0.12630 Eigenvalues --- 0.15447 0.15986 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16017 0.16038 Eigenvalues --- 0.16169 0.17169 0.18930 0.20991 0.22081 Eigenvalues --- 0.22085 0.22981 0.23398 0.23484 0.23593 Eigenvalues --- 0.23761 0.23903 0.24262 0.24888 0.24919 Eigenvalues --- 0.24963 0.24995 0.24999 0.25505 0.25831 Eigenvalues --- 0.27057 0.27810 0.28174 0.29310 0.33783 Eigenvalues --- 0.34773 0.34983 0.35443 0.35559 0.35760 Eigenvalues --- 0.35822 0.35880 0.35917 0.35953 0.35969 Eigenvalues --- 0.36033 0.36301 0.36317 0.36397 0.37930 Eigenvalues --- 0.40126 0.41271 0.42149 0.42804 0.42922 Eigenvalues --- 0.43820 0.44237 0.44809 0.46083 0.46188 Eigenvalues --- 0.46659 0.47031 0.47272 0.47318 0.48722 Eigenvalues --- 0.48944 0.49963 0.51806 0.52254 0.53063 Eigenvalues --- 0.53745 0.54247 0.54620 0.56380 0.57115 Eigenvalues --- 0.60224 0.64467 1.28738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.77968895D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62990 0.37010 Iteration 1 RMS(Cart)= 0.01027079 RMS(Int)= 0.00012000 Iteration 2 RMS(Cart)= 0.00012734 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33809 -0.00003 -0.00091 0.00139 0.00048 3.33857 R2 3.17296 -0.00011 -0.00087 0.00086 -0.00001 3.17295 R3 2.54825 -0.00019 0.00068 -0.00102 -0.00033 2.54792 R4 2.59881 0.00011 -0.00003 0.00076 0.00073 2.59955 R5 1.82381 -0.00024 -0.00045 0.00057 0.00012 1.82394 R6 2.65876 0.00021 -0.00070 0.00124 0.00054 2.65930 R7 2.56457 0.00018 0.00013 -0.00015 -0.00002 2.56455 R8 2.49102 -0.00094 0.00005 -0.00039 -0.00034 2.49067 R9 2.55435 -0.00058 -0.00044 0.00047 0.00002 2.55438 R10 2.48919 -0.00020 0.00001 -0.00010 -0.00009 2.48910 R11 2.53928 0.00051 -0.00020 0.00053 0.00033 2.53961 R12 2.71967 -0.00013 0.00030 -0.00054 -0.00024 2.71943 R13 2.53172 -0.00011 0.00014 -0.00011 0.00003 2.53175 R14 2.52144 -0.00011 0.00022 -0.00079 -0.00057 2.52088 R15 2.19004 0.00013 0.00009 -0.00011 -0.00002 2.19001 R16 2.03614 -0.00018 -0.00017 0.00013 -0.00003 2.03610 R17 2.03355 -0.00016 -0.00016 0.00011 -0.00005 2.03350 R18 2.92037 0.00016 0.00030 -0.00031 -0.00001 2.92036 R19 2.04730 -0.00032 -0.00022 0.00010 -0.00012 2.04717 R20 2.05622 -0.00004 -0.00021 0.00026 0.00006 2.05628 R21 2.94323 0.00030 0.00126 -0.00192 -0.00066 2.94257 R22 2.78040 -0.00025 -0.00054 0.00095 0.00041 2.78081 R23 2.63529 -0.00019 -0.00015 0.00011 -0.00003 2.63526 R24 2.62692 0.00058 0.00011 0.00040 0.00050 2.62742 R25 2.61300 -0.00008 -0.00017 0.00020 0.00003 2.61303 R26 2.03943 -0.00004 -0.00015 0.00023 0.00008 2.03951 R27 2.63091 0.00010 -0.00004 -0.00002 -0.00006 2.63085 R28 2.61425 -0.00023 0.00059 -0.00068 -0.00009 2.61415 R29 2.05217 -0.00007 -0.00001 -0.00000 -0.00001 2.05215 R30 2.58080 -0.00035 0.00036 -0.00059 -0.00022 2.58058 R31 2.60461 -0.00053 0.00019 -0.00098 -0.00079 2.60382 R32 2.04248 -0.00002 -0.00005 -0.00005 -0.00009 2.04239 R33 2.64936 0.00003 0.00025 0.00002 0.00027 2.64963 R34 2.03611 -0.00006 -0.00005 0.00002 -0.00003 2.03609 R35 2.77309 0.00015 0.00005 0.00002 0.00007 2.77316 R36 2.64003 0.00017 0.00015 -0.00014 0.00001 2.64004 R37 2.64159 0.00008 -0.00010 0.00027 0.00017 2.64176 R38 2.61235 -0.00013 0.00012 -0.00030 -0.00018 2.61217 R39 2.04154 -0.00010 -0.00022 0.00026 0.00003 2.04157 R40 2.64056 -0.00001 -0.00005 0.00008 0.00004 2.64059 R41 2.04069 -0.00003 -0.00014 0.00019 0.00005 2.04073 R42 2.64196 0.00015 0.00007 -0.00000 0.00007 2.64203 R43 2.69891 -0.00009 -0.00006 0.00003 -0.00003 2.69888 R44 2.61059 -0.00013 0.00005 -0.00022 -0.00016 2.61043 R45 2.04099 -0.00003 -0.00016 0.00022 0.00006 2.04105 R46 2.04045 -0.00005 -0.00008 0.00007 -0.00001 2.04044 A1 1.55330 -0.00017 0.00039 -0.00092 -0.00053 1.55276 A2 1.90712 0.00005 0.00110 -0.00155 -0.00045 1.90667 A3 1.79048 -0.00067 -0.00113 0.00119 0.00006 1.79054 A4 1.78724 -0.00098 -0.00129 0.00114 -0.00014 1.78710 A5 1.91470 0.00050 0.00082 -0.00079 0.00003 1.91473 A6 2.10861 -0.00069 -0.00012 -0.00047 -0.00059 2.10802 A7 2.25298 0.00020 -0.00076 0.00155 0.00079 2.25377 A8 1.95725 -0.00014 0.00013 -0.00054 -0.00041 1.95684 A9 2.00793 0.00105 0.00142 -0.00127 0.00014 2.00807 A10 2.15196 -0.00048 -0.00068 0.00068 0.00001 2.15197 A11 2.12327 -0.00057 -0.00073 0.00056 -0.00017 2.12310 A12 1.92429 0.00010 0.00018 -0.00026 -0.00008 1.92421 A13 2.21996 -0.00015 -0.00011 0.00002 -0.00010 2.21986 A14 2.13894 0.00005 -0.00006 0.00024 0.00018 2.13911 A15 1.93130 -0.00004 0.00010 -0.00039 -0.00029 1.93101 A16 1.87901 -0.00006 -0.00016 -0.00009 -0.00025 1.87876 A17 1.91684 0.00001 -0.00036 0.00088 0.00052 1.91736 A18 1.92890 -0.00001 0.00076 -0.00163 -0.00087 1.92803 A19 1.88625 0.00014 -0.00001 0.00075 0.00073 1.88698 A20 1.92184 -0.00004 -0.00034 0.00049 0.00015 1.92199 A21 1.83221 -0.00008 -0.00032 0.00034 0.00002 1.83223 A22 1.95079 0.00023 0.00024 0.00005 0.00029 1.95108 A23 1.96274 -0.00040 0.00065 -0.00342 -0.00277 1.95997 A24 1.91893 0.00020 0.00003 0.00102 0.00105 1.91998 A25 1.95285 0.00015 -0.00042 0.00065 0.00023 1.95307 A26 1.84830 -0.00008 -0.00017 0.00140 0.00122 1.84952 A27 2.09246 0.00005 -0.00088 0.00091 0.00003 2.09249 A28 2.12318 0.00023 0.00113 -0.00064 0.00049 2.12367 A29 2.06454 -0.00028 -0.00019 -0.00036 -0.00055 2.06399 A30 2.06589 0.00010 0.00001 -0.00003 -0.00002 2.06587 A31 2.13970 0.00005 -0.00033 0.00065 0.00032 2.14002 A32 2.07601 -0.00014 0.00042 -0.00080 -0.00038 2.07563 A33 2.06268 -0.00009 -0.00030 0.00026 -0.00004 2.06264 A34 2.08850 0.00006 0.00037 -0.00060 -0.00023 2.08827 A35 2.13097 0.00003 -0.00012 0.00043 0.00031 2.13128 A36 2.08312 0.00001 0.00077 -0.00071 0.00006 2.08319 A37 2.05721 0.00000 -0.00052 0.00057 0.00005 2.05726 A38 2.14186 -0.00002 -0.00028 0.00019 -0.00009 2.14177 A39 2.06201 -0.00002 -0.00137 0.00094 -0.00044 2.06158 A40 2.03688 0.00027 0.00012 -0.00002 0.00010 2.03698 A41 2.09025 -0.00043 -0.00106 0.00030 -0.00076 2.08949 A42 2.15513 0.00016 0.00087 -0.00015 0.00072 2.15585 A43 2.22873 -0.00069 0.00072 -0.00266 -0.00193 2.22679 A44 2.04148 0.00030 -0.00039 0.00138 0.00099 2.04248 A45 2.01290 0.00039 -0.00033 0.00128 0.00094 2.01384 A46 1.96804 0.00021 -0.00016 0.00068 0.00052 1.96856 A47 2.19348 -0.00051 0.00033 -0.00131 -0.00098 2.19250 A48 2.12033 0.00029 -0.00018 0.00061 0.00043 2.12076 A49 1.95180 0.00012 0.00007 0.00017 0.00024 1.95204 A50 2.10085 -0.00007 -0.00038 0.00050 0.00012 2.10098 A51 2.23048 -0.00005 0.00031 -0.00065 -0.00034 2.23014 A52 1.99433 -0.00002 -0.00043 0.00064 0.00021 1.99454 A53 2.10032 0.00001 0.00032 -0.00036 -0.00004 2.10028 A54 2.18850 0.00000 0.00011 -0.00028 -0.00018 2.18832 A55 2.12056 0.00004 -0.00020 0.00029 0.00010 2.12066 A56 2.07931 -0.00003 0.00002 -0.00007 -0.00006 2.07925 A57 2.08332 -0.00001 0.00018 -0.00022 -0.00004 2.08327 A58 2.10344 0.00010 -0.00006 0.00017 0.00011 2.10355 A59 2.10728 0.00003 0.00020 -0.00015 0.00004 2.10733 A60 2.07244 -0.00013 -0.00014 -0.00002 -0.00015 2.07229 A61 2.08879 -0.00011 -0.00025 0.00023 -0.00002 2.08877 A62 2.10011 0.00005 -0.00006 0.00012 0.00006 2.10016 A63 2.09429 0.00006 0.00032 -0.00035 -0.00003 2.09425 A64 2.09846 0.00006 0.00038 -0.00047 -0.00009 2.09838 A65 2.09228 -0.00074 -0.00047 -0.00013 -0.00060 2.09168 A66 2.09245 0.00068 0.00009 0.00060 0.00069 2.09313 A67 2.08795 0.00005 -0.00023 0.00038 0.00015 2.08811 A68 2.09371 0.00001 0.00034 -0.00044 -0.00011 2.09360 A69 2.10153 -0.00007 -0.00011 0.00007 -0.00005 2.10148 A70 2.10440 -0.00009 -0.00003 -0.00009 -0.00011 2.10429 A71 2.07913 0.00003 0.00035 -0.00046 -0.00011 2.07902 A72 2.09965 0.00006 -0.00032 0.00055 0.00023 2.09988 A73 3.10318 0.00334 0.02392 0.01774 0.04166 3.14484 A74 3.14096 0.00002 0.00042 -0.00037 0.00005 3.14101 D1 -0.00937 0.00020 0.00016 0.00350 0.00366 -0.00571 D2 3.07727 0.00015 -0.00015 0.00312 0.00297 3.08024 D3 0.00611 -0.00022 -0.00024 -0.00364 -0.00387 0.00224 D4 3.13767 -0.00008 -0.00004 -0.00122 -0.00126 3.13642 D5 -2.85745 -0.00015 -0.00206 0.00355 0.00150 -2.85596 D6 -0.77787 0.00017 -0.00209 0.00501 0.00292 -0.77495 D7 1.29847 -0.00005 -0.00170 0.00449 0.00279 1.30126 D8 0.00256 0.00005 -0.00141 0.00330 0.00189 0.00445 D9 3.13657 0.00002 0.00046 -0.00076 -0.00030 3.13627 D10 -0.01129 -0.00002 0.00077 -0.00161 -0.00084 -0.01213 D11 3.13259 0.00001 0.00102 -0.00153 -0.00050 3.13209 D12 -0.01366 0.00004 -0.00084 0.00228 0.00144 -0.01222 D13 -3.04033 -0.00004 -0.00026 -0.00025 -0.00051 -3.04084 D14 0.00687 -0.00006 0.00141 -0.00350 -0.00209 0.00478 D15 -3.12728 -0.00002 -0.00042 0.00049 0.00006 -3.12721 D16 0.01649 0.00000 0.00004 -0.00042 -0.00038 0.01611 D17 -3.12727 -0.00003 -0.00019 -0.00050 -0.00069 -3.12796 D18 3.03086 0.00002 -0.00052 0.00218 0.00166 3.03252 D19 -0.11290 -0.00002 -0.00076 0.00211 0.00135 -0.11155 D20 1.76029 -0.00004 0.00033 -0.00040 -0.00008 1.76021 D21 -0.34932 0.00003 -0.00057 0.00188 0.00131 -0.34801 D22 -2.44188 0.00011 0.00015 0.00083 0.00098 -2.44090 D23 -1.24177 -0.00014 0.00090 -0.00326 -0.00236 -1.24413 D24 2.93181 -0.00007 0.00000 -0.00098 -0.00097 2.93084 D25 0.83925 0.00001 0.00072 -0.00203 -0.00131 0.83795 D26 0.01006 -0.00012 -0.00003 -0.00234 -0.00237 0.00769 D27 -3.07918 -0.00005 0.00025 -0.00191 -0.00166 -3.08084 D28 -0.00542 -0.00005 -0.00016 -0.00048 -0.00063 -0.00605 D29 -3.13897 0.00004 0.00033 0.00030 0.00063 -3.13833 D30 1.20071 0.00040 -0.00189 0.01311 0.01123 1.21194 D31 -0.90010 0.00007 -0.00199 0.01232 0.01033 -0.88978 D32 -2.94878 -0.00005 -0.00154 0.00953 0.00799 -2.94079 D33 -3.00276 0.00030 -0.00153 0.01171 0.01018 -2.99258 D34 1.17961 -0.00003 -0.00164 0.01092 0.00928 1.18889 D35 -0.86906 -0.00016 -0.00118 0.00813 0.00695 -0.86212 D36 -0.89868 0.00033 -0.00150 0.01180 0.01030 -0.88837 D37 -2.99949 -0.00001 -0.00161 0.01101 0.00940 -2.99009 D38 1.23502 -0.00013 -0.00115 0.00822 0.00707 1.24209 D39 -0.04808 -0.00040 0.00245 -0.01320 -0.01076 -0.05883 D40 -3.10506 -0.00045 0.00152 -0.01180 -0.01029 -3.11535 D41 1.97944 -0.00024 0.00221 -0.01211 -0.00990 1.96953 D42 -1.07755 -0.00029 0.00128 -0.01071 -0.00943 -1.08699 D43 -2.19105 0.00000 0.00162 -0.00994 -0.00832 -2.19937 D44 1.03515 -0.00005 0.00069 -0.00854 -0.00785 1.02730 D45 0.09630 -0.00012 0.00024 -0.00125 -0.00100 0.09530 D46 -3.03157 -0.00010 -0.00011 -0.00083 -0.00094 -3.03251 D47 -1.96090 0.00015 0.00050 0.00018 0.00068 -1.96022 D48 1.19441 0.00017 0.00015 0.00059 0.00074 1.19516 D49 2.23166 -0.00012 0.00081 -0.00230 -0.00149 2.23017 D50 -0.89620 -0.00011 0.00046 -0.00188 -0.00143 -0.89763 D51 -3.08740 0.00000 -0.00059 0.00089 0.00030 -3.08710 D52 -0.00720 -0.00005 0.00146 -0.00257 -0.00112 -0.00832 D53 -0.02759 0.00008 0.00037 -0.00047 -0.00010 -0.02770 D54 3.05260 0.00002 0.00242 -0.00394 -0.00152 3.05108 D55 0.04296 -0.00015 0.00260 -0.00499 -0.00238 0.04057 D56 3.13815 -0.00000 0.00084 -0.00175 -0.00091 3.13724 D57 -3.01534 -0.00021 0.00172 -0.00367 -0.00195 -3.01729 D58 0.07985 -0.00007 -0.00005 -0.00043 -0.00048 0.07938 D59 3.13455 0.00002 0.00062 -0.00083 -0.00020 3.13435 D60 -0.05606 -0.00001 -0.00058 0.00144 0.00086 -0.05520 D61 0.05206 0.00006 -0.00132 0.00246 0.00114 0.05320 D62 -3.13854 0.00003 -0.00253 0.00473 0.00220 -3.13634 D63 -3.09972 -0.00007 -0.00068 0.00077 0.00009 -3.09963 D64 0.08861 -0.00001 -0.00028 -0.00015 -0.00043 0.08817 D65 0.09159 -0.00004 0.00056 -0.00155 -0.00099 0.09060 D66 -3.00327 0.00003 0.00096 -0.00247 -0.00151 -3.00478 D67 -0.04008 0.00005 -0.00025 0.00063 0.00038 -0.03970 D68 3.05240 -0.00002 -0.00067 0.00161 0.00094 3.05333 D69 3.04869 0.00018 -0.00179 0.00367 0.00187 3.05056 D70 -0.04515 0.00000 -0.00001 0.00034 0.00034 -0.04482 D71 0.09323 0.00003 0.00129 -0.00213 -0.00084 0.09239 D72 -3.10779 -0.00003 0.00096 -0.00255 -0.00159 -3.10939 D73 -3.06189 0.00001 0.00163 -0.00254 -0.00090 -3.06280 D74 0.02027 -0.00005 0.00130 -0.00296 -0.00166 0.01861 D75 -0.00186 0.00021 0.00028 0.00321 0.00349 0.00163 D76 3.13121 0.00012 -0.00024 0.00239 0.00215 3.13336 D77 -3.13250 0.00005 0.00007 0.00055 0.00063 -3.13187 D78 0.00057 -0.00004 -0.00044 -0.00027 -0.00071 -0.00014 D79 -3.06478 -0.00008 0.00043 -0.00268 -0.00225 -3.06704 D80 0.07704 -0.00006 0.00053 -0.00262 -0.00210 0.07494 D81 0.08581 0.00002 0.00097 -0.00182 -0.00084 0.08497 D82 -3.05555 0.00003 0.00107 -0.00176 -0.00069 -3.05624 D83 -3.13865 0.00001 0.00006 -0.00003 0.00003 -3.13862 D84 0.00925 0.00000 -0.00005 0.00005 -0.00000 0.00925 D85 0.00271 -0.00001 -0.00004 -0.00008 -0.00012 0.00259 D86 -3.13258 -0.00001 -0.00015 -0.00000 -0.00016 -3.13273 D87 3.13890 -0.00001 -0.00004 -0.00002 -0.00007 3.13883 D88 -0.00121 -0.00001 0.00008 -0.00023 -0.00015 -0.00136 D89 -0.00247 0.00000 0.00005 0.00003 0.00008 -0.00238 D90 3.14061 0.00001 0.00018 -0.00018 0.00000 3.14061 D91 -0.00101 0.00001 0.00000 0.00008 0.00009 -0.00092 D92 -3.14058 -0.00000 -0.00006 0.00009 0.00002 -3.14056 D93 3.13441 0.00001 0.00011 0.00000 0.00012 3.13452 D94 -0.00517 0.00000 0.00005 0.00001 0.00006 -0.00512 D95 -0.00096 -0.00000 0.00002 -0.00003 -0.00001 -0.00097 D96 3.14140 -0.00001 -0.00002 -0.00008 -0.00010 3.14130 D97 3.13862 0.00001 0.00009 -0.00003 0.00005 3.13867 D98 -0.00221 -0.00000 0.00004 -0.00008 -0.00003 -0.00224 D99 0.00121 -0.00000 -0.00001 -0.00002 -0.00003 0.00118 D100 -3.14127 -0.00000 -0.00007 0.00007 0.00000 -3.14127 D101 -3.14115 0.00001 0.00003 0.00002 0.00006 -3.14110 D102 -0.00045 0.00000 -0.00002 0.00011 0.00009 -0.00036 D103 0.00052 -0.00000 -0.00003 0.00002 -0.00001 0.00051 D104 3.14061 -0.00000 -0.00016 0.00023 0.00008 3.14069 D105 -3.14018 0.00000 0.00003 -0.00007 -0.00004 -3.14022 D106 -0.00009 -0.00000 -0.00010 0.00015 0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.003343 0.000002 NO RMS Force 0.000316 0.000001 NO Maximum Displacement 0.072865 0.000006 NO RMS Displacement 0.010276 0.000004 NO Predicted change in Energy=-8.927430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231015 5.339937 7.760621 2 9 0 -0.223994 7.371540 1.452035 3 9 0 3.023116 10.093846 4.843953 4 8 0 2.770155 5.893652 5.087378 5 1 0 1.825569 5.704340 5.028220 6 7 0 4.871895 6.231223 1.516941 7 7 0 4.824996 8.233337 2.556151 8 7 0 4.709501 7.228586 3.452966 9 7 0 1.910016 7.714371 8.765039 10 7 0 -0.147968 9.180196 15.914119 11 6 0 4.922656 7.583508 1.414603 12 6 0 4.727685 6.046470 2.813942 13 6 0 4.452598 7.506597 4.841350 14 6 0 2.959738 7.285373 5.174001 15 6 0 2.067385 8.054723 4.155919 16 6 0 1.269367 7.346977 3.257617 17 6 0 0.539691 8.059992 2.324235 18 6 0 0.529509 9.451916 2.299102 19 6 0 1.352845 10.151863 3.162727 20 6 0 2.114170 9.439866 4.044917 21 6 0 2.608726 7.815146 6.501238 22 6 0 2.241337 7.101072 7.620919 23 6 0 1.785977 5.500708 9.371618 24 6 0 1.658714 6.845933 9.745954 25 6 0 1.273980 7.324270 11.078889 26 6 0 1.090986 6.441924 12.146465 27 6 0 0.725056 6.914326 13.392934 28 6 0 0.538094 8.285638 13.585578 29 6 0 0.721013 9.176925 12.524055 30 6 0 1.086481 8.694587 11.282287 31 6 0 0.159653 8.777563 14.871854 32 1 0 5.042981 8.101723 0.477643 33 1 0 4.636515 5.107151 3.330966 34 1 0 1.244025 6.268449 3.226849 35 1 0 -0.165216 9.942419 1.623781 36 1 0 2.626015 8.889065 6.621635 37 1 0 1.627047 4.627664 9.982712 38 1 0 1.237906 5.379555 12.016266 39 1 0 0.585373 6.229560 14.216212 40 1 0 0.575607 10.236043 12.677978 41 1 0 1.229850 9.373085 10.454669 42 1 0 4.733687 8.536106 5.027574 43 1 0 5.041249 6.838782 5.467090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067725 0.000000 3 F 5.633296 5.427687 0.000000 4 O 2.782714 4.936072 4.214841 0.000000 5 H 2.786251 4.446275 4.553662 0.965185 0.000000 6 N 6.837556 5.222320 5.422809 4.156837 4.678332 7 N 6.495152 5.239663 3.455764 4.012930 4.637188 8 N 5.316556 5.325743 3.603950 2.866080 3.622405 9 N 2.598044 7.625717 4.719726 4.192857 4.243958 10 N 9.321303 14.574941 11.551585 11.684825 11.596518 11 C 7.249171 5.151150 4.655158 4.580191 5.116781 12 C 5.585891 5.303747 4.838156 3.003962 3.666382 13 C 4.260515 5.777216 2.955890 2.343659 3.191291 14 C 3.317583 4.898633 2.828511 1.407243 1.951220 15 C 4.515608 3.609452 2.354748 2.455959 2.518667 16 C 5.022949 2.343258 3.624553 2.777147 2.478437 17 C 6.309800 1.348301 4.080801 4.159683 3.809739 18 C 7.044975 2.369231 3.620278 5.045416 4.813749 19 C 6.713154 3.625340 2.370589 4.883177 4.846029 20 C 5.534394 4.058081 1.375620 3.754021 3.873542 21 C 2.802743 5.806509 2.847944 2.391067 2.690469 22 C 1.766697 6.648770 4.156852 2.855930 2.974191 23 C 1.679053 8.382112 6.567129 4.413357 4.348349 24 C 2.556775 8.521147 6.036568 4.883080 4.856758 25 C 3.983013 9.742817 7.043043 6.339038 6.288006 26 C 4.663655 10.814999 8.390253 7.276738 7.193960 27 C 6.039004 11.987277 9.406142 8.614317 8.523124 28 C 6.743387 12.191769 9.266119 9.106212 9.030453 29 C 6.300229 11.257979 8.069969 8.383497 8.334653 30 C 4.996575 10.005082 6.867360 7.004062 6.971455 31 C 8.165626 13.498728 10.511462 10.529370 10.445914 32 H 8.281086 5.405889 5.207021 5.593834 6.066872 33 H 5.046034 5.681760 5.455210 2.680833 3.337473 34 H 4.731952 2.553793 4.518169 2.435388 1.975183 35 H 8.036514 2.577280 4.534081 6.083208 5.789192 36 H 3.748283 6.095096 2.183882 3.368564 3.649954 37 H 2.410353 9.150282 7.631186 5.183986 5.074016 38 H 4.370166 10.849338 8.766618 7.114884 7.020230 39 H 6.721178 12.840694 10.426627 9.392642 9.286181 40 H 7.133907 11.613206 8.208683 9.016075 8.978727 41 H 4.952424 9.336341 5.934259 6.579271 6.577303 42 H 4.893710 6.222483 2.320846 3.292658 4.059070 43 H 3.924822 6.642837 3.880284 2.489039 3.438047 6 7 8 9 10 6 N 0.000000 7 N 2.256240 0.000000 8 N 2.183873 1.351718 0.000000 9 N 7.969152 6.878715 6.024220 0.000000 10 N 15.529785 14.285035 13.516069 7.582433 0.000000 11 C 1.357102 1.317174 2.079983 7.944938 15.443336 12 C 1.318007 2.204158 1.343904 6.792401 14.325044 13 C 3.585259 2.426719 1.439062 4.680089 12.106708 14 C 4.259303 3.351263 2.454965 3.765835 11.340121 15 C 4.260826 3.193052 2.856121 4.624348 12.017893 16 C 4.153681 3.730976 3.447709 5.556717 12.866880 17 C 4.771175 4.295075 4.399158 6.594028 13.653304 18 C 5.462688 4.472384 4.873083 6.836169 13.634570 19 C 5.519397 4.013043 4.460598 6.134958 12.876125 20 C 4.928601 3.319746 3.460623 5.029767 12.085638 21 C 5.698594 4.544277 3.748236 2.371317 9.902780 22 C 6.703359 5.797343 4.845608 1.339747 8.877427 23 C 8.470685 7.946917 6.823708 2.298615 7.751329 24 C 8.855454 7.977688 7.003958 1.333991 6.838066 25 C 10.274755 9.277563 8.364607 2.431177 5.370834 26 C 11.283903 10.446345 9.449308 3.704588 4.819581 27 C 12.597703 11.661268 10.713427 4.843719 3.500388 28 C 12.986703 11.833365 11.008534 5.044414 2.587087 29 C 12.126976 10.820913 10.098946 4.205115 3.499668 30 C 10.759159 9.504456 8.750639 2.824105 4.818045 31 C 14.388982 13.180977 12.389167 6.441067 1.158905 32 H 2.146668 2.094048 3.118674 8.868283 16.321577 33 H 2.147005 3.226284 2.126193 6.615175 14.064733 34 H 4.010812 4.139320 3.603125 5.762446 13.091323 35 H 6.257546 5.356537 5.871429 7.763269 14.310662 36 H 6.177864 4.668368 4.139875 2.546908 9.702062 37 H 9.207047 8.853336 7.674887 3.330249 7.684909 38 H 11.143027 10.512139 9.423428 4.058765 5.617720 39 H 13.403200 12.567679 11.569527 5.802985 3.482374 40 H 12.612115 11.158832 10.546788 4.842579 3.480084 41 H 10.149817 8.752753 8.107447 2.463495 5.633932 42 H 4.201920 2.491573 2.046847 4.755734 11.948317 43 H 4.000186 3.234983 2.078148 4.631171 11.897505 11 12 13 14 15 11 C 0.000000 12 C 2.087738 0.000000 13 C 3.459691 2.513568 0.000000 14 C 4.251471 3.198498 1.545389 0.000000 15 C 3.986155 3.593213 2.541555 1.557140 0.000000 16 C 4.098678 3.721307 3.559024 2.556105 1.394519 17 C 4.501649 4.672620 4.685399 3.818092 2.385150 18 C 4.855206 5.430175 5.063391 4.343382 2.786571 19 C 4.732435 5.325922 4.407231 3.852804 2.427961 20 C 4.272261 4.456556 3.136891 2.575200 1.390371 21 C 5.593012 4.605904 2.500060 1.471540 2.418878 22 C 6.777947 5.513722 3.574931 2.556848 3.598046 23 C 8.802891 7.207955 5.626525 4.709855 5.814267 24 C 8.978237 7.623025 5.683081 4.773733 5.733819 25 C 10.333366 9.048215 7.003124 6.140928 7.006466 26 C 11.452414 10.023869 8.111638 7.267661 8.209951 27 C 12.710156 11.344130 9.347457 8.525394 9.403446 28 C 12.955694 11.772624 9.612064 8.810194 9.555654 29 C 11.983852 10.960815 8.702798 7.912848 8.549723 30 C 10.645277 9.590816 7.363948 6.542640 7.221961 31 C 14.325138 13.180251 10.984341 10.203699 10.908401 32 H 1.077460 3.127583 4.443497 5.202125 4.731395 33 H 3.144308 1.076079 2.841202 3.309533 3.996143 34 H 4.306499 3.515061 3.799284 2.787329 2.175285 35 H 5.612010 6.366740 6.132715 5.424877 3.867767 36 H 5.838854 5.195757 2.901214 2.186057 2.662320 37 H 9.644197 7.938402 6.534952 5.653599 6.774227 38 H 11.438096 9.864385 8.144813 7.308450 8.344436 39 H 13.584050 12.132767 10.221267 9.408185 10.331364 40 H 12.361084 11.493106 9.159350 8.408342 8.922391 41 H 9.927849 9.037805 6.736411 5.936035 6.489514 42 H 3.741218 3.331439 1.083318 2.175469 2.846169 43 H 4.122054 2.786624 1.088134 2.148961 3.470094 16 17 18 19 20 16 C 0.000000 17 C 1.382758 0.000000 18 C 2.428355 1.392188 0.000000 19 C 2.807732 2.395874 1.383350 0.000000 20 C 2.390338 2.709941 2.357789 1.365583 0.000000 21 C 3.540359 4.667785 4.965894 4.264169 2.986270 22 C 4.477008 5.645351 6.064533 5.474689 4.274800 23 C 6.407543 7.600577 8.198246 7.769889 6.633130 24 C 6.519291 7.603162 7.970060 7.373033 6.279948 25 C 7.821306 8.816146 9.064533 8.406374 7.393133 26 C 8.936586 9.969869 10.312413 9.723156 8.698829 27 C 10.159140 11.129376 11.382035 10.748623 9.782300 28 C 10.396279 11.263604 11.346577 10.619908 9.738607 29 C 9.461304 10.262395 10.230443 9.433143 8.596848 30 C 8.139093 8.997132 9.032241 8.253597 7.347864 31 C 11.754512 12.573866 12.596255 11.849729 11.021858 32 H 4.747426 4.867367 5.050957 5.002985 4.805623 33 H 4.044736 5.149442 6.067061 6.021621 5.064027 34 H 1.079264 2.126129 3.392006 3.885467 3.388845 35 H 3.385818 2.128628 1.085953 2.171803 3.363043 36 H 3.941465 4.848480 4.836985 3.896109 2.684183 37 H 7.262885 8.462594 9.138701 8.780898 7.658458 38 H 8.976952 10.080065 10.559793 10.058494 8.988679 39 H 11.036634 12.032111 12.345210 11.753851 10.774902 40 H 9.877814 10.580004 10.408557 9.547314 8.805158 41 H 7.476913 8.264653 8.185961 7.334442 6.470811 42 H 4.067958 5.012417 5.094936 4.185501 2.940113 43 H 4.400809 5.624315 6.100853 5.467259 4.166054 21 22 23 24 25 21 C 0.000000 22 C 1.377883 0.000000 23 C 3.777912 2.415257 0.000000 24 C 3.517112 2.218180 1.402125 0.000000 25 C 4.793474 3.597660 2.549960 1.467495 0.000000 26 C 6.004820 4.715756 3.011425 2.499598 1.397047 27 C 7.201053 5.970774 4.392591 3.765217 2.413333 28 C 7.395725 6.315172 5.202933 4.251029 2.783747 29 C 6.456952 5.537265 4.958486 3.745751 2.413837 30 C 5.094023 4.156753 3.786926 2.470888 1.397961 31 C 8.774475 7.727878 6.605703 5.679193 4.211932 32 H 6.503186 7.738017 9.822227 9.946450 11.278130 33 H 4.636356 5.302480 6.691033 7.283044 8.732272 34 H 3.869923 4.582111 6.216215 6.557758 7.922763 35 H 6.000803 7.059066 9.141385 8.881703 9.915899 36 H 1.080785 2.084098 4.443989 3.856350 4.913623 37 H 4.821244 3.474646 1.077451 2.231093 2.932225 38 H 6.182781 4.825927 2.703558 2.735262 2.159142 39 H 8.131966 6.855629 5.044083 4.638446 3.393430 40 H 6.938763 6.178718 5.900882 4.611153 3.394589 41 H 4.467447 3.770317 4.059258 2.659454 2.142251 42 H 2.684572 3.872540 6.064103 5.880072 7.075064 43 H 2.817786 3.542214 5.256670 5.454381 6.776452 26 27 28 29 30 26 C 0.000000 27 C 1.382300 0.000000 28 C 2.403334 1.397341 0.000000 29 C 2.785621 2.423700 1.398100 0.000000 30 C 2.412739 2.784742 2.402731 1.381378 0.000000 31 C 3.708144 2.445105 1.428186 2.446789 3.708219 32 H 12.431195 13.669643 13.861666 12.843345 11.521532 33 H 9.595073 10.945711 11.491601 10.789213 9.417852 34 H 8.922615 10.199793 10.576892 9.755553 8.414335 35 H 11.160573 12.185027 12.096452 10.963000 9.818888 36 H 6.234466 7.305049 7.295207 6.208902 4.912195 37 H 2.874149 4.203811 5.248546 5.289149 4.303599 38 H 1.080355 2.124559 3.376062 3.865883 3.398689 39 H 2.141167 1.079909 2.151137 3.401287 3.864633 40 H 3.865677 3.401073 2.151563 1.080077 2.141269 41 H 3.387205 3.864416 3.385803 2.140036 1.079753 42 H 8.266406 9.416928 9.534420 8.526982 7.242144 43 H 7.770208 9.025200 9.395831 8.598378 7.273288 31 32 33 34 35 31 C 0.000000 32 H 15.215025 0.000000 33 H 12.911480 4.156216 0.000000 34 H 11.961508 5.034987 3.587261 0.000000 35 H 13.303153 5.641552 7.025021 4.248981 0.000000 36 H 8.611707 6.649080 5.401249 4.505784 5.820572 37 H 6.578649 10.681013 7.316593 6.962799 10.066308 38 H 4.567655 12.451049 9.330551 8.834253 11.436443 39 H 2.665225 14.564462 11.668768 11.009153 13.149830 40 H 2.667072 13.166660 11.408907 10.271924 11.082884 41 H 4.583830 10.756272 8.975004 7.866406 8.958512 42 H 10.857714 4.581072 3.826964 4.534601 6.128847 43 H 10.772114 5.146805 2.779457 4.445544 7.177107 36 37 38 39 40 36 H 0.000000 37 H 5.518543 0.000000 38 H 6.583734 2.202751 0.000000 39 H 8.301494 4.644748 2.447054 0.000000 40 H 6.534357 6.310618 4.945905 4.291639 0.000000 41 H 4.108005 4.785345 4.287998 4.944321 2.473022 42 H 2.666063 7.034239 8.427699 10.342134 8.871759 43 H 3.371942 6.077554 7.712747 9.837333 9.136753 41 42 43 41 H 0.000000 42 H 6.513890 0.000000 43 H 6.769446 1.780078 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3345645 0.0585131 0.0557122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2752154473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2400290713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.012070 -0.007982 0.006445 Rot= 1.000000 0.000217 -0.000012 -0.000447 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1991 1902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3315 2649. Error on total polarization charges = 0.00980 SCF Done: E(RPW6B95D3) = -1756.80507876 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000028976 0.000000373 0.000250885 2 9 -0.000043764 -0.000069806 0.000100713 3 9 0.000027113 0.000086944 -0.000130873 4 8 -0.000273808 -0.000276248 0.000239153 5 1 0.000213464 0.000014833 -0.000102270 6 7 -0.000162988 -0.000706425 -0.000128042 7 7 -0.000144868 0.000809794 0.000355260 8 7 0.000103263 0.000208817 -0.000837531 9 7 -0.000034191 -0.000080873 -0.000126319 10 7 -0.000012158 -0.000079145 0.000137232 11 6 0.000099629 -0.000490818 0.001233695 12 6 0.000077511 0.000046214 -0.000551240 13 6 0.000093656 0.000033625 0.000027400 14 6 -0.000051844 0.000504199 -0.000245532 15 6 -0.000125574 -0.000299108 -0.000118312 16 6 0.000094788 0.000183773 0.000022133 17 6 0.000052646 -0.000098499 -0.000189252 18 6 0.000138363 0.000149534 0.000017340 19 6 0.000114231 0.000012123 0.000157983 20 6 -0.000350926 0.000139398 -0.000031147 21 6 0.000007361 -0.000173629 0.000204818 22 6 0.000070671 0.000122765 -0.000183378 23 6 -0.000032328 0.000020097 -0.000158403 24 6 0.000109390 -0.000080228 0.000111307 25 6 -0.000006742 -0.000001123 0.000066958 26 6 0.000000857 -0.000144434 0.000019899 27 6 -0.000004952 -0.000098419 0.000099143 28 6 -0.000001669 -0.000124009 0.000100067 29 6 -0.000000665 0.000159126 -0.000046749 30 6 -0.000006740 0.000077582 0.000055944 31 6 0.000040605 0.000161257 -0.000306104 32 1 -0.000058083 -0.000050584 0.000157442 33 1 0.000043243 0.000060759 -0.000113432 34 1 0.000026028 0.000037961 0.000020676 35 1 0.000004945 -0.000032280 0.000062269 36 1 -0.000029273 -0.000060950 -0.000032140 37 1 -0.000017719 0.000031664 -0.000045347 38 1 -0.000034810 0.000094590 0.000045028 39 1 0.000014079 0.000011519 -0.000057112 40 1 0.000017071 -0.000040945 -0.000029857 41 1 -0.000018592 -0.000005840 0.000059101 42 1 0.000023248 -0.000138994 -0.000025365 43 1 0.000010559 0.000085412 -0.000086042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233695 RMS 0.000213912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962372 RMS 0.000153419 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= -8.59D-05 DEPred=-8.93D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 1.5135D-01 1.7097D-01 Trust test= 9.63D-01 RLast= 5.70D-02 DXMaxT set to 1.51D-01 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00298 0.00827 0.01117 0.01210 0.01224 Eigenvalues --- 0.01320 0.01467 0.01629 0.01675 0.01716 Eigenvalues --- 0.01788 0.01841 0.01875 0.02009 0.02090 Eigenvalues --- 0.02121 0.02124 0.02127 0.02184 0.02188 Eigenvalues --- 0.02192 0.02225 0.02226 0.02246 0.02255 Eigenvalues --- 0.02256 0.02259 0.02280 0.02301 0.02345 Eigenvalues --- 0.02358 0.02498 0.02514 0.02549 0.02641 Eigenvalues --- 0.03451 0.04654 0.05509 0.06814 0.07002 Eigenvalues --- 0.08018 0.08346 0.09198 0.11367 0.12634 Eigenvalues --- 0.15861 0.15988 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.16019 0.16062 Eigenvalues --- 0.16143 0.17172 0.18996 0.21974 0.22062 Eigenvalues --- 0.22878 0.22980 0.23476 0.23511 0.23578 Eigenvalues --- 0.23758 0.24030 0.24477 0.24882 0.24957 Eigenvalues --- 0.24991 0.24999 0.25255 0.25415 0.25880 Eigenvalues --- 0.26864 0.28078 0.28485 0.29614 0.34514 Eigenvalues --- 0.34770 0.34980 0.35443 0.35534 0.35773 Eigenvalues --- 0.35833 0.35881 0.35936 0.35967 0.35992 Eigenvalues --- 0.36051 0.36303 0.36325 0.36425 0.38036 Eigenvalues --- 0.40101 0.41293 0.42151 0.42724 0.42932 Eigenvalues --- 0.43672 0.44028 0.44965 0.46091 0.46159 Eigenvalues --- 0.46874 0.47124 0.47272 0.47346 0.48642 Eigenvalues --- 0.48944 0.50070 0.51860 0.52285 0.52828 Eigenvalues --- 0.53903 0.54238 0.54550 0.56362 0.57028 Eigenvalues --- 0.60208 0.64424 1.28769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-2.12258073D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07797 -0.03218 -0.04579 Iteration 1 RMS(Cart)= 0.00604046 RMS(Int)= 0.00001147 Iteration 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33857 0.00002 0.00015 0.00027 0.00042 3.33899 R2 3.17295 -0.00012 0.00011 -0.00025 -0.00014 3.17281 R3 2.54792 -0.00000 -0.00011 -0.00009 -0.00020 2.54772 R4 2.59955 -0.00002 0.00006 -0.00005 0.00001 2.59956 R5 1.82394 -0.00021 0.00006 -0.00031 -0.00025 1.82369 R6 2.65930 0.00026 0.00013 0.00075 0.00088 2.66018 R7 2.56455 0.00017 -0.00002 0.00026 0.00024 2.56479 R8 2.49067 -0.00075 -0.00003 -0.00094 -0.00097 2.48970 R9 2.55438 -0.00061 0.00006 -0.00082 -0.00076 2.55362 R10 2.48910 -0.00013 -0.00001 -0.00019 -0.00020 2.48890 R11 2.53961 0.00031 0.00005 0.00046 0.00051 2.54013 R12 2.71943 -0.00010 -0.00006 -0.00024 -0.00030 2.71913 R13 2.53175 0.00001 -0.00001 -0.00004 -0.00006 2.53170 R14 2.52088 0.00012 -0.00007 0.00015 0.00007 2.52095 R15 2.19001 0.00010 -0.00001 0.00007 0.00006 2.19007 R16 2.03610 -0.00017 0.00002 -0.00037 -0.00035 2.03575 R17 2.03350 -0.00011 0.00002 -0.00025 -0.00023 2.03326 R18 2.92036 0.00007 -0.00004 0.00012 0.00008 2.92044 R19 2.04717 -0.00013 0.00002 -0.00027 -0.00025 2.04692 R20 2.05628 -0.00010 0.00003 -0.00027 -0.00024 2.05604 R21 2.94257 0.00014 -0.00021 0.00035 0.00015 2.94272 R22 2.78081 0.00006 0.00010 0.00028 0.00038 2.78118 R23 2.63526 -0.00022 0.00002 -0.00044 -0.00043 2.63483 R24 2.62742 0.00022 0.00003 0.00047 0.00050 2.62792 R25 2.61303 -0.00005 0.00002 -0.00008 -0.00006 2.61298 R26 2.03951 -0.00004 0.00002 -0.00007 -0.00004 2.03947 R27 2.63085 0.00012 -0.00000 0.00035 0.00035 2.63120 R28 2.61415 -0.00005 -0.00008 -0.00017 -0.00025 2.61390 R29 2.05215 -0.00006 0.00000 -0.00015 -0.00015 2.05201 R30 2.58058 -0.00021 -0.00006 -0.00044 -0.00050 2.58007 R31 2.60382 -0.00005 -0.00009 -0.00013 -0.00021 2.60361 R32 2.04239 -0.00006 -0.00000 -0.00018 -0.00018 2.04221 R33 2.64963 -0.00005 -0.00001 -0.00013 -0.00014 2.64950 R34 2.03609 -0.00005 0.00000 -0.00013 -0.00013 2.03596 R35 2.77316 0.00014 -0.00000 0.00035 0.00035 2.77351 R36 2.64004 0.00009 -0.00002 0.00019 0.00017 2.64021 R37 2.64176 0.00009 0.00003 0.00022 0.00025 2.64201 R38 2.61217 -0.00001 -0.00003 -0.00008 -0.00011 2.61206 R39 2.04157 -0.00010 0.00003 -0.00025 -0.00022 2.04135 R40 2.64059 0.00006 0.00001 0.00015 0.00016 2.64075 R41 2.04073 -0.00005 0.00002 -0.00013 -0.00011 2.04063 R42 2.64203 0.00005 -0.00000 0.00011 0.00010 2.64213 R43 2.69888 -0.00013 0.00001 -0.00031 -0.00030 2.69858 R44 2.61043 -0.00010 -0.00002 -0.00023 -0.00025 2.61017 R45 2.04105 -0.00005 0.00002 -0.00010 -0.00008 2.04097 R46 2.04044 -0.00005 0.00001 -0.00014 -0.00013 2.04031 A1 1.55276 0.00008 -0.00009 0.00009 0.00000 1.55277 A2 1.90667 0.00006 -0.00017 0.00036 0.00018 1.90685 A3 1.79054 -0.00068 0.00014 -0.00217 -0.00202 1.78851 A4 1.78710 -0.00091 0.00015 -0.00288 -0.00273 1.78437 A5 1.91473 0.00051 -0.00010 0.00155 0.00145 1.91618 A6 2.10802 -0.00044 -0.00003 -0.00135 -0.00138 2.10664 A7 2.25377 -0.00007 0.00016 -0.00022 -0.00007 2.25370 A8 1.95684 0.00011 -0.00005 0.00032 0.00027 1.95712 A9 2.00807 0.00096 -0.00016 0.00316 0.00300 2.01107 A10 2.15197 -0.00045 0.00008 -0.00138 -0.00130 2.15067 A11 2.12310 -0.00051 0.00008 -0.00174 -0.00167 2.12143 A12 1.92421 0.00012 -0.00003 0.00034 0.00031 1.92452 A13 2.21986 -0.00013 0.00001 -0.00047 -0.00047 2.21940 A14 2.13911 0.00001 0.00002 0.00013 0.00016 2.13927 A15 1.93101 -0.00006 -0.00004 -0.00034 -0.00038 1.93063 A16 1.87876 -0.00000 0.00000 0.00014 0.00014 1.87890 A17 1.91736 -0.00002 0.00009 -0.00031 -0.00022 1.91714 A18 1.92803 0.00005 -0.00016 0.00034 0.00018 1.92822 A19 1.88698 0.00007 0.00006 0.00042 0.00048 1.88746 A20 1.92199 -0.00004 0.00005 -0.00026 -0.00021 1.92178 A21 1.83223 -0.00003 0.00004 -0.00066 -0.00062 1.83161 A22 1.95108 0.00003 -0.00001 0.00004 0.00004 1.95111 A23 1.95997 -0.00009 -0.00030 -0.00083 -0.00112 1.95885 A24 1.91998 0.00001 0.00008 0.00037 0.00044 1.92042 A25 1.95307 0.00000 0.00007 -0.00001 0.00006 1.95314 A26 1.84952 0.00008 0.00012 0.00108 0.00120 1.85072 A27 2.09249 -0.00005 0.00011 -0.00024 -0.00013 2.09237 A28 2.12367 0.00014 -0.00010 0.00043 0.00033 2.12400 A29 2.06399 -0.00009 -0.00002 -0.00027 -0.00029 2.06370 A30 2.06587 0.00008 -0.00000 0.00032 0.00032 2.06619 A31 2.14002 -0.00007 0.00007 -0.00038 -0.00032 2.13970 A32 2.07563 -0.00001 -0.00008 0.00007 -0.00002 2.07561 A33 2.06264 -0.00009 0.00003 -0.00033 -0.00030 2.06235 A34 2.08827 0.00014 -0.00006 0.00047 0.00041 2.08868 A35 2.13128 -0.00006 0.00004 -0.00022 -0.00018 2.13110 A36 2.08319 0.00003 -0.00009 -0.00001 -0.00011 2.08308 A37 2.05726 -0.00003 0.00007 -0.00004 0.00003 2.05729 A38 2.14177 -0.00001 0.00003 0.00000 0.00003 2.14180 A39 2.06158 -0.00006 0.00014 0.00004 0.00018 2.06175 A40 2.03698 0.00011 -0.00001 0.00037 0.00036 2.03734 A41 2.08949 -0.00020 0.00007 -0.00066 -0.00059 2.08890 A42 2.15585 0.00009 -0.00005 0.00014 0.00009 2.15594 A43 2.22679 0.00014 -0.00024 0.00063 0.00039 2.22718 A44 2.04248 -0.00009 0.00012 -0.00032 -0.00020 2.04228 A45 2.01384 -0.00005 0.00011 -0.00030 -0.00018 2.01366 A46 1.96856 -0.00014 0.00006 -0.00033 -0.00027 1.96829 A47 2.19250 0.00015 -0.00012 0.00054 0.00043 2.19293 A48 2.12076 -0.00001 0.00006 -0.00024 -0.00019 2.12057 A49 1.95204 0.00005 0.00001 0.00018 0.00018 1.95223 A50 2.10098 -0.00004 0.00006 -0.00014 -0.00008 2.10089 A51 2.23014 -0.00001 -0.00006 -0.00003 -0.00009 2.23004 A52 1.99454 -0.00010 0.00007 -0.00025 -0.00018 1.99435 A53 2.10028 0.00006 -0.00004 0.00015 0.00011 2.10039 A54 2.18832 0.00004 -0.00003 0.00009 0.00006 2.18839 A55 2.12066 0.00004 0.00003 0.00005 0.00009 2.12075 A56 2.07925 -0.00003 -0.00001 -0.00007 -0.00007 2.07918 A57 2.08327 -0.00000 -0.00003 0.00001 -0.00001 2.08326 A58 2.10355 -0.00002 0.00002 -0.00003 -0.00001 2.10354 A59 2.10733 0.00005 -0.00002 0.00024 0.00022 2.10755 A60 2.07229 -0.00003 0.00001 -0.00021 -0.00021 2.07208 A61 2.08877 -0.00004 0.00003 -0.00015 -0.00013 2.08865 A62 2.10016 -0.00001 0.00001 -0.00010 -0.00009 2.10007 A63 2.09425 0.00005 -0.00004 0.00025 0.00021 2.09446 A64 2.09838 0.00007 -0.00005 0.00028 0.00022 2.09860 A65 2.09168 0.00002 0.00001 -0.00010 -0.00009 2.09159 A66 2.09313 -0.00009 0.00004 -0.00018 -0.00013 2.09300 A67 2.08811 -0.00005 0.00004 -0.00021 -0.00017 2.08794 A68 2.09360 0.00005 -0.00005 0.00026 0.00021 2.09381 A69 2.10148 -0.00000 0.00001 -0.00006 -0.00005 2.10143 A70 2.10429 0.00003 -0.00001 0.00009 0.00009 2.10438 A71 2.07902 0.00002 -0.00005 0.00014 0.00008 2.07911 A72 2.09988 -0.00005 0.00006 -0.00023 -0.00017 2.09970 A73 3.14484 -0.00027 0.00029 -0.00349 -0.00320 3.14164 A74 3.14101 0.00002 -0.00005 0.00100 0.00095 3.14196 D1 -0.00571 0.00004 0.00027 0.00163 0.00190 -0.00381 D2 3.08024 0.00003 0.00025 0.00093 0.00118 3.08142 D3 0.00224 -0.00005 -0.00027 -0.00206 -0.00233 -0.00010 D4 3.13642 -0.00003 -0.00009 -0.00122 -0.00131 3.13511 D5 -2.85596 0.00004 0.00037 0.00433 0.00470 -2.85126 D6 -0.77495 0.00005 0.00049 0.00439 0.00487 -0.77008 D7 1.30126 0.00011 0.00043 0.00523 0.00566 1.30692 D8 0.00445 -0.00009 0.00032 -0.00353 -0.00321 0.00125 D9 3.13627 0.00003 -0.00008 0.00087 0.00079 3.13707 D10 -0.01213 0.00006 -0.00016 0.00224 0.00208 -0.01005 D11 3.13209 0.00004 -0.00017 0.00152 0.00136 3.13344 D12 -0.01222 -0.00004 0.00022 -0.00164 -0.00142 -0.01364 D13 -3.04084 -0.00003 -0.00001 -0.00145 -0.00145 -3.04229 D14 0.00478 0.00008 -0.00034 0.00325 0.00291 0.00770 D15 -3.12721 -0.00004 0.00006 -0.00108 -0.00102 -3.12823 D16 0.01611 -0.00000 -0.00003 -0.00041 -0.00044 0.01567 D17 -3.12796 0.00001 -0.00003 0.00027 0.00024 -3.12772 D18 3.03252 -0.00004 0.00019 -0.00070 -0.00050 3.03202 D19 -0.11155 -0.00002 0.00020 -0.00002 0.00018 -0.11137 D20 1.76021 0.00000 -0.00005 0.00006 0.00001 1.76022 D21 -0.34801 -0.00002 0.00017 -0.00025 -0.00007 -0.34808 D22 -2.44090 0.00004 0.00006 0.00017 0.00023 -2.44067 D23 -1.24413 -0.00002 -0.00030 0.00019 -0.00011 -1.24424 D24 2.93084 -0.00004 -0.00008 -0.00012 -0.00019 2.93064 D25 0.83795 0.00002 -0.00019 0.00030 0.00011 0.83805 D26 0.00769 -0.00002 -0.00018 -0.00070 -0.00088 0.00681 D27 -3.08084 -0.00001 -0.00016 -0.00006 -0.00022 -3.08107 D28 -0.00605 -0.00003 -0.00003 -0.00091 -0.00094 -0.00699 D29 -3.13833 0.00001 0.00001 0.00057 0.00058 -3.13776 D30 1.21194 0.00005 0.00111 -0.00325 -0.00214 1.20980 D31 -0.88978 0.00003 0.00105 -0.00311 -0.00206 -0.89183 D32 -2.94079 -0.00008 0.00081 -0.00469 -0.00387 -2.94466 D33 -2.99258 0.00004 0.00098 -0.00307 -0.00209 -2.99467 D34 1.18889 0.00002 0.00093 -0.00294 -0.00201 1.18688 D35 -0.86212 -0.00009 0.00069 -0.00451 -0.00382 -0.86594 D36 -0.88837 0.00006 0.00099 -0.00293 -0.00194 -0.89031 D37 -2.99009 0.00004 0.00093 -0.00279 -0.00186 -2.99195 D38 1.24209 -0.00006 0.00069 -0.00437 -0.00367 1.23842 D39 -0.05883 -0.00006 -0.00114 -0.00748 -0.00862 -0.06746 D40 -3.11535 -0.00005 -0.00099 -0.00638 -0.00737 -3.12272 D41 1.96953 -0.00007 -0.00105 -0.00804 -0.00909 1.96044 D42 -1.08699 -0.00006 -0.00089 -0.00694 -0.00783 -1.09482 D43 -2.19937 -0.00001 -0.00085 -0.00720 -0.00805 -2.20742 D44 1.02730 -0.00000 -0.00070 -0.00609 -0.00679 1.02051 D45 0.09530 0.00000 -0.00011 0.00315 0.00304 0.09834 D46 -3.03251 -0.00001 -0.00006 0.00245 0.00239 -3.03012 D47 -1.96022 0.00010 -0.00001 0.00455 0.00454 -1.95568 D48 1.19516 0.00009 0.00004 0.00385 0.00389 1.19905 D49 2.23017 0.00003 -0.00022 0.00343 0.00321 2.23339 D50 -0.89763 0.00003 -0.00017 0.00273 0.00256 -0.89507 D51 -3.08710 0.00002 0.00010 0.00091 0.00100 -3.08610 D52 -0.00832 0.00002 -0.00027 0.00093 0.00067 -0.00766 D53 -0.02770 0.00002 -0.00005 -0.00013 -0.00018 -0.02788 D54 3.05108 0.00002 -0.00042 -0.00010 -0.00052 3.05056 D55 0.04057 0.00007 -0.00051 0.00257 0.00206 0.04263 D56 3.13724 -0.00002 -0.00017 -0.00115 -0.00133 3.13591 D57 -3.01729 0.00008 -0.00037 0.00366 0.00329 -3.01399 D58 0.07938 -0.00001 -0.00003 -0.00006 -0.00010 0.07928 D59 3.13435 0.00006 -0.00009 0.00196 0.00187 3.13621 D60 -0.05520 -0.00000 0.00014 0.00015 0.00029 -0.05491 D61 0.05320 0.00006 0.00025 0.00195 0.00220 0.05540 D62 -3.13634 -0.00000 0.00048 0.00014 0.00062 -3.13572 D63 -3.09963 -0.00007 0.00009 -0.00180 -0.00171 -3.10134 D64 0.08817 -0.00002 0.00000 -0.00066 -0.00066 0.08751 D65 0.09060 -0.00000 -0.00015 0.00006 -0.00009 0.09051 D66 -3.00478 0.00004 -0.00024 0.00120 0.00096 -3.00382 D67 -0.03970 0.00000 0.00006 -0.00027 -0.00020 -0.03991 D68 3.05333 -0.00005 0.00016 -0.00146 -0.00131 3.05203 D69 3.05056 -0.00008 0.00037 -0.00353 -0.00317 3.04739 D70 -0.04482 0.00000 0.00003 0.00027 0.00029 -0.04453 D71 0.09239 0.00003 -0.00022 0.00069 0.00047 0.09286 D72 -3.10939 0.00001 -0.00024 -0.00006 -0.00030 -3.10969 D73 -3.06280 0.00003 -0.00027 0.00139 0.00111 -3.06168 D74 0.01861 0.00001 -0.00029 0.00063 0.00034 0.01895 D75 0.00163 0.00006 0.00024 0.00218 0.00242 0.00405 D76 3.13336 0.00002 0.00020 0.00062 0.00081 3.13418 D77 -3.13187 0.00003 0.00004 0.00126 0.00130 -3.13057 D78 -0.00014 -0.00001 -0.00000 -0.00031 -0.00031 -0.00044 D79 -3.06704 -0.00004 -0.00023 -0.00245 -0.00268 -3.06972 D80 0.07494 -0.00003 -0.00023 -0.00212 -0.00235 0.07260 D81 0.08497 -0.00000 -0.00019 -0.00080 -0.00099 0.08398 D82 -3.05624 0.00001 -0.00019 -0.00047 -0.00065 -3.05689 D83 -3.13862 0.00001 -0.00000 0.00023 0.00022 -3.13840 D84 0.00925 -0.00000 0.00001 -0.00004 -0.00004 0.00921 D85 0.00259 -0.00000 -0.00000 -0.00011 -0.00011 0.00247 D86 -3.13273 -0.00001 0.00001 -0.00038 -0.00037 -3.13311 D87 3.13883 -0.00001 0.00000 -0.00023 -0.00023 3.13861 D88 -0.00136 -0.00000 -0.00002 -0.00011 -0.00013 -0.00149 D89 -0.00238 0.00000 0.00000 0.00010 0.00010 -0.00228 D90 3.14061 0.00001 -0.00002 0.00022 0.00020 3.14081 D91 -0.00092 0.00000 0.00001 0.00009 0.00009 -0.00083 D92 -3.14056 -0.00000 0.00001 -0.00012 -0.00011 -3.14067 D93 3.13452 0.00001 -0.00000 0.00035 0.00035 3.13487 D94 -0.00512 0.00000 -0.00000 0.00015 0.00014 -0.00497 D95 -0.00097 -0.00000 -0.00000 -0.00006 -0.00006 -0.00103 D96 3.14130 -0.00001 -0.00000 -0.00025 -0.00025 3.14104 D97 3.13867 0.00000 -0.00001 0.00015 0.00014 3.13881 D98 -0.00224 -0.00000 -0.00001 -0.00004 -0.00005 -0.00229 D99 0.00118 0.00000 -0.00000 0.00005 0.00005 0.00122 D100 -3.14127 -0.00000 0.00001 -0.00006 -0.00005 -3.14133 D101 -3.14110 0.00001 0.00000 0.00024 0.00024 -3.14085 D102 -0.00036 0.00000 0.00001 0.00013 0.00014 -0.00022 D103 0.00051 -0.00000 0.00000 -0.00007 -0.00007 0.00045 D104 3.14069 -0.00001 0.00003 -0.00019 -0.00016 3.14052 D105 -3.14022 0.00000 -0.00001 0.00004 0.00003 -3.14018 D106 -0.00004 -0.00000 0.00002 -0.00008 -0.00006 -0.00011 Item Value Threshold Converged? Maximum Force 0.000962 0.000002 NO RMS Force 0.000153 0.000001 NO Maximum Displacement 0.027816 0.000006 NO RMS Displacement 0.006041 0.000004 NO Predicted change in Energy=-1.061770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.235915 5.340570 7.762284 2 9 0 -0.210345 7.373668 1.437315 3 9 0 3.009364 10.099055 4.852174 4 8 0 2.766134 5.895947 5.086860 5 1 0 1.821933 5.706986 5.022739 6 7 0 4.869678 6.222988 1.521260 7 7 0 4.823454 8.229551 2.556630 8 7 0 4.707137 7.226197 3.454297 9 7 0 1.909509 7.714637 8.765672 10 7 0 -0.147154 9.175728 15.916672 11 6 0 4.923225 7.575222 1.417958 12 6 0 4.725227 6.042159 2.818265 13 6 0 4.449470 7.507845 4.841641 14 6 0 2.956126 7.288094 5.173294 15 6 0 2.064598 8.057546 4.154447 16 6 0 1.274938 7.349799 3.249139 17 6 0 0.546754 8.062747 2.314584 18 6 0 0.530200 9.454878 2.294678 19 6 0 1.345637 10.155150 3.165292 20 6 0 2.105298 9.443568 4.048837 21 6 0 2.605009 7.816674 6.501200 22 6 0 2.240858 7.101848 7.621322 23 6 0 1.789891 5.501096 9.372955 24 6 0 1.661236 6.846103 9.747327 25 6 0 1.276256 7.324136 11.080501 26 6 0 1.093310 6.441556 12.148013 27 6 0 0.726950 6.913693 13.394390 28 6 0 0.539397 8.285021 13.586940 29 6 0 0.722191 9.176611 12.525576 30 6 0 1.088087 8.694480 11.284002 31 6 0 0.160233 8.776654 14.872938 32 1 0 5.043894 8.091229 0.480040 33 1 0 4.633173 5.104273 3.337473 34 1 0 1.255366 6.271310 3.213925 35 1 0 -0.163861 9.944716 1.618317 36 1 0 2.620032 8.890515 6.621747 37 1 0 1.632314 4.627984 9.984184 38 1 0 1.240322 5.379307 12.017916 39 1 0 0.587243 6.228754 14.217447 40 1 0 0.576290 10.235632 12.679410 41 1 0 1.231199 9.373133 10.456557 42 1 0 4.730980 8.537510 5.025576 43 1 0 5.037534 6.841435 5.469206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079754 0.000000 3 F 5.631176 5.427294 0.000000 4 O 2.783428 4.935814 4.216675 0.000000 5 H 2.794772 4.445587 4.552950 0.965055 0.000000 6 N 6.831234 5.209390 5.438718 4.152753 4.670692 7 N 6.491564 5.227288 3.472102 4.010029 4.631863 8 N 5.312372 5.317104 3.617984 2.863970 3.618345 9 N 2.597985 7.636417 4.712812 4.192266 4.248281 10 N 9.321025 14.591203 11.542931 11.684564 11.601175 11 C 7.243327 5.137562 4.671877 4.575353 5.109086 12 C 5.579626 5.295263 4.851740 3.000991 3.660759 13 C 4.257589 5.772461 2.964521 2.343495 3.190586 14 C 3.318798 4.898102 2.829745 1.407707 1.951656 15 C 4.519712 3.609136 2.355242 2.456431 2.517529 16 C 5.032789 2.342935 3.624412 2.777511 2.478648 17 C 6.319886 1.348195 4.080486 4.160070 3.809173 18 C 7.052072 2.369581 3.619669 5.045956 4.812233 19 C 6.716035 3.625414 2.369959 4.883753 4.843876 20 C 5.535463 4.057922 1.375627 3.754971 3.871799 21 C 2.803151 5.810800 2.844653 2.390713 2.692553 22 C 1.766917 6.657643 4.152352 2.855452 2.978888 23 C 1.678977 8.395346 6.562454 4.413566 4.355203 24 C 2.556811 8.534485 6.030063 4.882985 4.862628 25 C 3.983220 9.757226 7.035332 6.339021 6.293602 26 C 4.663939 10.829930 8.383187 7.277080 7.200001 27 C 6.039231 12.002572 9.398159 8.614472 8.528756 28 C 6.743484 12.206803 9.256759 9.105898 9.035303 29 C 6.300438 11.272522 8.059973 8.383016 8.339083 30 C 4.996871 10.019366 6.858027 7.003727 6.976179 31 C 8.165569 13.513758 10.501523 10.528841 10.450384 32 H 8.275383 5.388719 5.223623 5.588403 6.058198 33 H 5.038019 5.676304 5.466162 2.678234 3.332634 34 H 4.745032 2.553399 4.517964 2.435406 1.977692 35 H 8.043968 2.577830 4.533322 6.083435 5.787212 36 H 3.748398 6.098376 2.177965 3.368184 3.650843 37 H 2.410176 9.164232 7.626691 5.184309 5.080959 38 H 4.370710 10.864208 8.760901 7.115796 7.026959 39 H 6.721318 12.856078 10.418936 9.392866 9.291898 40 H 7.134011 11.627309 8.197812 9.015269 8.982476 41 H 4.952790 9.350008 5.924352 6.578791 6.581489 42 H 4.892377 6.216658 2.330762 3.292754 4.058870 43 H 3.919167 6.639251 3.886681 2.489858 3.438952 6 7 8 9 10 6 N 0.000000 7 N 2.258411 0.000000 8 N 2.183914 1.351315 0.000000 9 N 7.966752 6.878112 6.022957 0.000000 10 N 15.527884 14.286109 13.515755 7.582971 0.000000 11 C 1.357231 1.317071 2.077303 7.942974 15.442898 12 C 1.317493 2.205172 1.344176 6.789485 14.322277 13 C 3.585019 2.425283 1.438903 4.678909 12.106490 14 C 4.258343 3.349655 2.454552 3.765970 11.340797 15 C 4.262365 3.192787 2.857336 4.626558 12.020487 16 C 4.144566 3.720954 3.440546 5.564883 12.877219 17 C 4.764635 4.286790 4.394036 6.602638 13.665177 18 C 5.465744 4.472369 4.874273 6.841396 13.641681 19 C 5.530245 4.021643 4.467883 6.135008 12.875768 20 C 4.939896 3.329999 3.469838 5.027531 12.082665 21 C 5.698102 4.544403 3.748497 2.371069 9.903158 22 C 6.700287 5.795914 4.843769 1.339717 8.877861 23 C 8.464947 7.944133 6.820324 2.298449 7.750826 24 C 8.851585 7.976194 7.001730 1.334030 6.838000 25 C 10.271529 9.276787 8.362986 2.431447 5.370572 26 C 11.279920 10.445359 9.447545 3.705016 4.818427 27 C 12.594066 11.660612 10.711910 4.844067 3.498967 28 C 12.983988 11.833172 11.007344 5.044518 2.586961 29 C 12.125202 10.821145 10.098120 4.205231 3.500756 30 C 10.757315 9.504533 8.749724 2.824325 4.818616 31 C 14.386361 13.180910 12.388043 6.441004 1.158934 32 H 2.145884 2.092834 3.115749 8.866673 16.322155 33 H 2.146180 3.226962 2.126425 6.610423 14.059321 34 H 3.991328 4.122862 3.589473 5.773473 13.105819 35 H 6.260766 5.356821 5.872630 7.768964 14.319029 36 H 6.179933 4.670879 4.142307 2.546360 9.702284 37 H 9.200307 8.850040 7.671029 3.330021 7.683938 38 H 11.138393 10.510883 9.421539 4.059393 5.615889 39 H 13.398972 12.566755 11.567793 5.803282 3.480138 40 H 12.611058 11.159455 10.546246 4.842543 3.482332 41 H 10.148965 8.753338 8.106981 2.463698 5.634863 42 H 4.201962 2.489796 2.046712 4.756694 11.950711 43 H 3.999617 3.233542 2.077755 4.627495 11.894514 11 12 13 14 15 11 C 0.000000 12 C 2.085749 0.000000 13 C 3.456962 2.513628 0.000000 14 C 4.249056 3.198161 1.545432 0.000000 15 C 3.986572 3.595291 2.542050 1.557218 0.000000 16 C 4.088280 3.714845 3.555094 2.555890 1.394292 17 C 4.493897 4.668630 4.682427 3.818034 2.385157 18 C 4.858026 5.433144 5.063460 4.343559 2.786693 19 C 4.744296 5.334675 4.410459 3.853020 2.428019 20 C 4.284034 4.466309 3.141767 2.575729 1.390635 21 C 5.592117 4.605240 2.500310 1.471738 2.420188 22 C 6.775020 5.510388 3.573433 2.557173 3.600506 23 C 8.797827 7.202284 5.624341 4.710691 5.817536 24 C 8.974997 7.618810 5.681365 4.774292 5.736776 25 C 10.330933 9.044524 7.001887 6.141527 7.009251 26 C 11.449346 10.019707 8.110725 7.268659 8.212911 27 C 12.707528 11.340203 9.346641 8.526184 9.406075 28 C 12.953991 11.769280 9.611084 8.810441 9.557714 29 C 11.983002 10.958147 8.701739 7.912839 8.551618 30 C 10.644240 9.588133 7.362813 6.542800 7.224251 31 C 14.323617 13.176940 10.983367 10.203720 10.910076 32 H 1.077272 3.125306 4.440410 5.199081 4.730603 33 H 3.142334 1.075956 2.841377 3.309350 3.998355 34 H 4.287059 3.499856 3.792199 2.786675 2.174874 35 H 5.615432 6.369694 6.132778 5.424926 3.867738 36 H 5.840729 5.197254 2.902998 2.186030 2.662689 37 H 9.638285 7.931985 6.532665 5.654496 6.777507 38 H 11.434375 9.859894 8.144215 7.310013 8.347846 39 H 13.580892 12.128440 10.220500 9.409065 10.333974 40 H 12.360984 11.490912 9.158218 8.407935 8.923794 41 H 9.927730 9.035880 6.735270 5.935961 6.491681 42 H 3.738699 3.331521 1.083186 2.175539 2.845843 43 H 4.118753 2.786372 1.088007 2.149262 3.470715 16 17 18 19 20 16 C 0.000000 17 C 1.382729 0.000000 18 C 2.428371 1.392372 0.000000 19 C 2.807494 2.395844 1.383216 0.000000 20 C 2.390163 2.709863 2.357570 1.365316 0.000000 21 C 3.544426 4.671693 4.968236 4.264126 2.985059 22 C 4.484469 5.652856 6.069286 5.475425 4.273719 23 C 6.417476 7.611048 8.204950 7.771272 6.632405 24 C 6.529118 7.613670 7.976649 7.373777 6.278280 25 C 7.831404 8.827175 9.071237 8.406545 7.390778 26 C 8.946946 9.981148 10.319176 9.723360 8.696714 27 C 10.169395 11.140687 11.388588 10.748222 9.779544 28 C 10.406045 11.274549 11.352701 10.618764 9.734972 29 C 9.470747 10.273064 10.236482 9.431922 8.592984 30 C 8.148748 9.007918 9.038660 8.253081 7.344621 31 C 11.763978 12.584567 12.601963 11.847971 11.017677 32 H 4.735257 4.857018 5.052315 5.014723 4.816687 33 H 4.040784 5.147591 6.070385 6.029005 5.072048 34 H 1.079242 2.126075 3.392048 3.885194 3.388610 35 H 3.385752 2.128748 1.085875 2.171634 3.362686 36 H 3.944308 4.851323 4.838329 3.894928 2.681545 37 H 7.273020 8.473418 9.145603 8.782314 7.657800 38 H 8.987518 10.091409 10.566736 10.059261 8.987359 39 H 11.046875 12.043393 12.351662 11.753378 10.772193 40 H 9.886665 10.590180 10.414142 9.545513 8.800683 41 H 7.486165 8.275102 8.192335 7.333976 6.467449 42 H 4.063325 5.008256 5.093714 4.187835 2.944345 43 H 4.398211 5.622308 6.101129 5.469811 4.169718 21 22 23 24 25 21 C 0.000000 22 C 1.377772 0.000000 23 C 3.778002 2.415367 0.000000 24 C 3.517109 2.218393 1.402053 0.000000 25 C 4.793556 3.598026 2.550100 1.467678 0.000000 26 C 6.005221 4.716332 3.011750 2.499898 1.397139 27 C 7.201288 5.971234 4.392860 3.765439 2.413355 28 C 7.395526 6.315336 5.203042 4.251074 2.783612 29 C 6.456589 5.537392 4.958671 3.745897 2.413896 30 C 5.093799 4.156992 3.787127 2.471106 1.398093 31 C 8.774080 7.727866 6.605670 5.679078 4.211638 32 H 6.502147 7.735231 9.817396 9.943607 11.276228 33 H 4.634624 5.297625 6.683469 7.276854 8.726463 34 H 3.875030 4.591964 6.229975 6.571184 7.936743 35 H 6.003144 7.064038 9.148623 8.888936 9.923422 36 H 1.080691 2.083808 4.443697 3.855926 4.913224 37 H 4.821313 3.474687 1.077384 2.230917 2.932221 38 H 6.183630 4.826827 2.704196 2.735733 2.159259 39 H 8.132241 6.856063 5.044299 4.638594 3.393380 40 H 6.938107 6.178644 5.900958 4.611195 3.394594 41 H 4.467076 3.770505 4.059434 2.659666 2.142365 42 H 2.686415 3.872948 6.063787 5.880401 7.075981 43 H 2.816608 3.538476 5.251947 5.449929 6.772506 26 27 28 29 30 26 C 0.000000 27 C 1.382241 0.000000 28 C 2.403267 1.397424 0.000000 29 C 2.785823 2.423976 1.398155 0.000000 30 C 2.412925 2.784845 2.402549 1.381245 0.000000 31 C 3.707901 2.444973 1.428026 2.446603 3.707847 32 H 12.428601 13.667591 13.860695 12.843291 11.521194 33 H 9.588772 10.939568 11.485979 10.784292 9.412998 34 H 8.937179 10.214389 10.590896 9.768925 8.427685 35 H 11.168128 12.192479 12.103598 10.970113 9.826287 36 H 6.234412 7.304813 7.294490 6.207967 4.911406 37 H 2.874322 4.204005 5.248642 5.289330 4.303731 38 H 1.080237 2.124282 3.375842 3.865967 3.398850 39 H 2.141015 1.079853 2.151294 3.401544 3.864680 40 H 3.865838 3.401349 2.151709 1.080035 2.141085 41 H 3.387356 3.864450 3.385538 2.139755 1.079683 42 H 8.267694 9.418391 9.535725 8.528121 7.243148 43 H 7.766805 9.021912 9.392272 8.594626 7.269371 31 32 33 34 35 31 C 0.000000 32 H 15.214318 0.000000 33 H 12.905832 4.153977 0.000000 34 H 11.975335 5.013898 3.575866 0.000000 35 H 13.309935 5.643739 7.028294 4.249009 0.000000 36 H 8.610791 6.650904 5.401372 4.509523 5.822002 37 H 6.578632 10.675285 7.308267 6.977035 10.073808 38 H 4.567243 12.447661 9.324010 8.849076 11.444053 39 H 2.665296 14.561830 11.662239 11.023869 13.157150 40 H 2.667074 13.167482 11.404425 10.284571 11.089645 41 H 4.583358 10.756896 8.970951 7.878935 8.965902 42 H 10.859072 4.578098 3.827058 4.527431 6.127733 43 H 10.768625 5.143327 2.779483 4.440285 7.177339 36 37 38 39 40 36 H 0.000000 37 H 5.518220 0.000000 38 H 6.584135 2.203227 0.000000 39 H 8.301317 4.644906 2.446632 0.000000 40 H 6.533108 6.310716 4.945948 4.291940 0.000000 41 H 4.107012 4.785444 4.288190 4.944299 2.472626 42 H 2.669920 7.033770 8.429220 10.343664 8.872780 43 H 3.372149 6.072883 7.709879 9.834235 9.132924 41 42 43 41 H 0.000000 42 H 6.514774 0.000000 43 H 6.765453 1.779734 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3347988 0.0585078 0.0556767 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1094543662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0742725889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.003439 -0.000354 -0.000111 Rot= 1.000000 -0.000013 0.000012 -0.000108 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2896 1242. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2417 1983. Error on total polarization charges = 0.00980 SCF Done: E(RPW6B95D3) = -1756.80508584 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000193189 0.000062028 0.000041980 2 9 -0.000025285 -0.000052594 -0.000033238 3 9 0.000107033 0.000025477 -0.000017873 4 8 -0.000108575 -0.000108039 0.000172875 5 1 0.000067923 0.000027949 -0.000011017 6 7 0.000253007 0.000116498 -0.000033137 7 7 0.000187034 -0.000256651 -0.000076600 8 7 -0.000035083 -0.000047950 0.000161807 9 7 -0.000026568 -0.000022239 0.000022121 10 7 -0.000031396 0.000014349 0.000028812 11 6 -0.000278124 0.000207553 -0.000326718 12 6 -0.000141454 0.000017363 0.000168801 13 6 -0.000043122 -0.000080747 0.000051570 14 6 -0.000256370 0.000239623 -0.000074986 15 6 0.000155677 -0.000067657 0.000039022 16 6 0.000063870 0.000050818 -0.000015804 17 6 -0.000043120 0.000091457 -0.000035973 18 6 -0.000006121 -0.000086002 0.000017539 19 6 0.000026561 0.000126505 0.000100107 20 6 -0.000036783 -0.000123747 -0.000163287 21 6 0.000052486 -0.000157178 0.000108373 22 6 0.000180772 -0.000042095 -0.000109970 23 6 0.000178508 -0.000025730 -0.000123543 24 6 -0.000117066 0.000056773 0.000081923 25 6 -0.000008501 0.000026171 0.000012574 26 6 0.000022481 -0.000033948 -0.000070434 27 6 -0.000027454 0.000029799 0.000086068 28 6 -0.000017482 -0.000029413 -0.000009456 29 6 -0.000014868 0.000052315 0.000030698 30 6 0.000040802 -0.000064909 -0.000035224 31 6 0.000067420 -0.000022232 -0.000027943 32 1 0.000011723 -0.000000197 -0.000034618 33 1 0.000011298 0.000031536 0.000016088 34 1 0.000013031 0.000000802 0.000055231 35 1 0.000002911 -0.000013929 -0.000014770 36 1 -0.000060614 -0.000026373 0.000003462 37 1 0.000011258 -0.000012035 -0.000001208 38 1 -0.000006569 0.000017332 0.000007231 39 1 0.000003488 0.000008395 -0.000014029 40 1 0.000007709 -0.000019938 -0.000005186 41 1 -0.000001326 0.000005057 0.000004877 42 1 0.000002397 0.000046403 0.000001497 43 1 0.000011682 0.000039396 0.000022357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326718 RMS 0.000091852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279110 RMS 0.000069212 Search for a local minimum. Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -7.08D-06 DEPred=-1.06D-05 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 2.5454D-01 8.2812D-02 Trust test= 6.67D-01 RLast= 2.76D-02 DXMaxT set to 1.51D-01 ITU= 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00306 0.00750 0.01089 0.01205 0.01229 Eigenvalues --- 0.01313 0.01465 0.01631 0.01707 0.01729 Eigenvalues --- 0.01820 0.01843 0.01874 0.02061 0.02093 Eigenvalues --- 0.02123 0.02125 0.02137 0.02184 0.02190 Eigenvalues --- 0.02193 0.02225 0.02225 0.02245 0.02256 Eigenvalues --- 0.02259 0.02260 0.02284 0.02299 0.02355 Eigenvalues --- 0.02375 0.02498 0.02523 0.02551 0.02964 Eigenvalues --- 0.03510 0.04667 0.05513 0.06681 0.06872 Eigenvalues --- 0.08046 0.08282 0.09191 0.11855 0.12639 Eigenvalues --- 0.15790 0.15987 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16029 0.16060 Eigenvalues --- 0.16133 0.17140 0.18758 0.21997 0.22056 Eigenvalues --- 0.22708 0.22982 0.23464 0.23506 0.23590 Eigenvalues --- 0.23749 0.24030 0.24429 0.24945 0.24949 Eigenvalues --- 0.24991 0.24998 0.25341 0.25602 0.25863 Eigenvalues --- 0.27510 0.28029 0.28368 0.32464 0.34744 Eigenvalues --- 0.34897 0.35132 0.35444 0.35622 0.35769 Eigenvalues --- 0.35858 0.35883 0.35943 0.35951 0.35998 Eigenvalues --- 0.36128 0.36303 0.36375 0.36588 0.37685 Eigenvalues --- 0.40221 0.41283 0.42155 0.42574 0.42932 Eigenvalues --- 0.43740 0.43962 0.44948 0.46097 0.46170 Eigenvalues --- 0.46922 0.47147 0.47277 0.47360 0.48758 Eigenvalues --- 0.48952 0.49953 0.51909 0.52334 0.52554 Eigenvalues --- 0.53815 0.54207 0.54597 0.56389 0.57026 Eigenvalues --- 0.60522 0.65834 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-6.45735459D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77401 0.38753 -0.06459 -0.09694 Iteration 1 RMS(Cart)= 0.00350105 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33899 -0.00007 0.00022 -0.00023 -0.00001 3.33898 R2 3.17281 -0.00011 0.00026 -0.00062 -0.00036 3.17245 R3 2.54772 0.00006 -0.00019 0.00026 0.00008 2.54780 R4 2.59956 0.00007 0.00012 0.00034 0.00046 2.60002 R5 1.82369 -0.00007 0.00019 -0.00027 -0.00008 1.82361 R6 2.66018 0.00007 0.00007 0.00022 0.00029 2.66047 R7 2.56479 -0.00001 -0.00009 0.00010 0.00000 2.56480 R8 2.48970 0.00026 0.00015 -0.00009 0.00006 2.48976 R9 2.55362 0.00014 0.00029 -0.00029 0.00000 2.55362 R10 2.48890 0.00001 0.00003 -0.00003 -0.00001 2.48890 R11 2.54013 -0.00011 -0.00001 -0.00000 -0.00001 2.54011 R12 2.71913 0.00010 -0.00005 0.00012 0.00007 2.71920 R13 2.53170 0.00006 -0.00002 0.00022 0.00020 2.53190 R14 2.52095 0.00003 -0.00017 0.00001 -0.00016 2.52079 R15 2.19007 0.00004 -0.00004 0.00005 0.00001 2.19008 R16 2.03575 0.00003 0.00012 -0.00012 0.00000 2.03575 R17 2.03326 -0.00002 0.00009 -0.00014 -0.00006 2.03321 R18 2.92044 0.00001 -0.00010 0.00019 0.00009 2.92053 R19 2.04692 0.00005 0.00009 -0.00005 0.00004 2.04697 R20 2.05604 -0.00000 0.00012 -0.00014 -0.00003 2.05601 R21 2.94272 -0.00013 -0.00047 -0.00048 -0.00095 2.94176 R22 2.78118 -0.00005 0.00012 0.00008 0.00020 2.78138 R23 2.63483 -0.00007 0.00013 -0.00025 -0.00012 2.63471 R24 2.62792 -0.00004 -0.00006 -0.00009 -0.00015 2.62777 R25 2.61298 0.00003 0.00006 -0.00000 0.00006 2.61304 R26 2.03947 -0.00000 0.00006 -0.00006 -0.00000 2.03947 R27 2.63120 -0.00003 -0.00008 -0.00002 -0.00010 2.63111 R28 2.61390 0.00009 -0.00011 0.00042 0.00031 2.61421 R29 2.05201 0.00000 0.00003 -0.00003 0.00000 2.05201 R30 2.58007 -0.00000 -0.00002 0.00002 0.00000 2.58008 R31 2.60361 -0.00009 -0.00013 -0.00014 -0.00027 2.60334 R32 2.04221 -0.00003 0.00004 -0.00004 -0.00000 2.04221 R33 2.64950 0.00006 0.00001 0.00025 0.00026 2.64975 R34 2.03596 0.00001 0.00004 -0.00003 0.00001 2.03597 R35 2.77351 -0.00000 -0.00008 0.00012 0.00004 2.77355 R36 2.64021 -0.00000 -0.00008 0.00007 -0.00000 2.64021 R37 2.64201 -0.00004 -0.00000 -0.00002 -0.00002 2.64199 R38 2.61206 0.00006 -0.00003 0.00011 0.00008 2.61213 R39 2.04135 -0.00002 0.00011 -0.00016 -0.00005 2.04130 R40 2.64075 -0.00003 -0.00002 -0.00001 -0.00003 2.64072 R41 2.04063 -0.00002 0.00007 -0.00010 -0.00003 2.04060 R42 2.64213 0.00001 -0.00003 0.00006 0.00002 2.64215 R43 2.69858 -0.00001 0.00008 -0.00012 -0.00004 2.69854 R44 2.61017 0.00003 0.00002 -0.00001 0.00000 2.61018 R45 2.04097 -0.00002 0.00007 -0.00010 -0.00003 2.04094 R46 2.04031 -0.00000 0.00005 -0.00006 -0.00001 2.04030 A1 1.55277 0.00003 -0.00019 0.00028 0.00009 1.55286 A2 1.90685 -0.00002 -0.00040 0.00022 -0.00019 1.90667 A3 1.78851 0.00013 0.00076 -0.00071 0.00005 1.78856 A4 1.78437 0.00027 0.00093 -0.00070 0.00023 1.78460 A5 1.91618 -0.00015 -0.00054 0.00037 -0.00017 1.91601 A6 2.10664 0.00006 0.00025 -0.00034 -0.00009 2.10655 A7 2.25370 0.00010 0.00034 -0.00003 0.00031 2.25401 A8 1.95712 0.00001 -0.00016 0.00034 0.00018 1.95730 A9 2.01107 -0.00025 -0.00103 0.00085 -0.00018 2.01089 A10 2.15067 0.00011 0.00047 -0.00042 0.00005 2.15072 A11 2.12143 0.00014 0.00054 -0.00044 0.00011 2.12154 A12 1.92452 0.00000 -0.00013 0.00019 0.00006 1.92458 A13 2.21940 0.00003 0.00012 -0.00012 -0.00000 2.21939 A14 2.13927 -0.00003 0.00001 -0.00007 -0.00006 2.13921 A15 1.93063 0.00001 0.00001 -0.00006 -0.00005 1.93058 A16 1.87890 -0.00003 -0.00003 -0.00041 -0.00044 1.87846 A17 1.91714 0.00004 0.00023 0.00027 0.00050 1.91764 A18 1.92822 -0.00004 -0.00038 -0.00006 -0.00044 1.92777 A19 1.88746 0.00003 0.00001 0.00047 0.00049 1.88795 A20 1.92178 -0.00001 0.00016 -0.00021 -0.00005 1.92173 A21 1.83161 0.00019 0.00023 0.00016 0.00039 1.83200 A22 1.95111 0.00003 -0.00002 0.00057 0.00055 1.95166 A23 1.95885 -0.00023 -0.00036 -0.00059 -0.00095 1.95790 A24 1.92042 -0.00027 0.00006 -0.00064 -0.00058 1.91985 A25 1.95314 -0.00001 0.00013 -0.00049 -0.00036 1.95278 A26 1.85072 0.00028 -0.00003 0.00094 0.00091 1.85163 A27 2.09237 -0.00005 0.00026 0.00025 0.00051 2.09288 A28 2.12400 0.00006 -0.00029 -0.00007 -0.00037 2.12363 A29 2.06370 -0.00002 0.00003 -0.00023 -0.00021 2.06349 A30 2.06619 0.00004 -0.00008 0.00001 -0.00007 2.06612 A31 2.13970 -0.00007 0.00021 -0.00022 -0.00002 2.13968 A32 2.07561 0.00003 -0.00017 0.00027 0.00010 2.07571 A33 2.06235 -0.00001 0.00014 -0.00024 -0.00010 2.06225 A34 2.08868 0.00005 -0.00023 0.00032 0.00009 2.08878 A35 2.13110 -0.00004 0.00012 -0.00013 -0.00001 2.13109 A36 2.08308 0.00003 -0.00017 0.00057 0.00040 2.08348 A37 2.05729 -0.00003 0.00014 -0.00043 -0.00029 2.05699 A38 2.14180 0.00001 0.00005 -0.00014 -0.00009 2.14170 A39 2.06175 -0.00007 0.00025 -0.00111 -0.00086 2.06089 A40 2.03734 -0.00003 -0.00010 -0.00055 -0.00065 2.03670 A41 2.08890 -0.00003 0.00029 -0.00037 -0.00008 2.08882 A42 2.15594 0.00005 -0.00013 0.00086 0.00073 2.15666 A43 2.22718 -0.00020 -0.00059 0.00023 -0.00036 2.22683 A44 2.04228 0.00012 0.00031 -0.00023 0.00008 2.04236 A45 2.01366 0.00008 0.00028 -0.00000 0.00028 2.01394 A46 1.96829 -0.00001 0.00019 -0.00038 -0.00019 1.96810 A47 2.19293 -0.00007 -0.00034 0.00038 0.00004 2.19297 A48 2.12057 0.00009 0.00016 0.00005 0.00021 2.12078 A49 1.95223 0.00003 -0.00002 0.00014 0.00012 1.95234 A50 2.10089 -0.00003 0.00014 -0.00014 -0.00000 2.10089 A51 2.23004 -0.00001 -0.00011 -0.00001 -0.00013 2.22991 A52 1.99435 -0.00006 0.00019 -0.00039 -0.00021 1.99415 A53 2.10039 0.00003 -0.00011 0.00028 0.00017 2.10056 A54 2.18839 0.00003 -0.00007 0.00011 0.00004 2.18843 A55 2.12075 0.00001 0.00005 0.00006 0.00011 2.12086 A56 2.07918 -0.00001 0.00000 -0.00011 -0.00011 2.07907 A57 2.08326 0.00000 -0.00005 0.00004 -0.00001 2.08326 A58 2.10354 -0.00000 0.00003 -0.00004 -0.00000 2.10354 A59 2.10755 0.00001 -0.00009 0.00016 0.00007 2.10761 A60 2.07208 -0.00000 0.00006 -0.00012 -0.00007 2.07202 A61 2.08865 -0.00001 0.00009 -0.00011 -0.00002 2.08863 A62 2.10007 0.00000 0.00004 -0.00004 0.00001 2.10008 A63 2.09446 0.00001 -0.00014 0.00015 0.00001 2.09447 A64 2.09860 0.00001 -0.00017 0.00018 0.00002 2.09862 A65 2.09159 -0.00001 0.00005 -0.00007 -0.00003 2.09156 A66 2.09300 -0.00000 0.00012 -0.00011 0.00001 2.09301 A67 2.08794 -0.00001 0.00012 -0.00014 -0.00002 2.08792 A68 2.09381 0.00001 -0.00015 0.00017 0.00001 2.09383 A69 2.10143 -0.00000 0.00003 -0.00003 0.00000 2.10143 A70 2.10438 0.00001 -0.00003 0.00005 0.00002 2.10440 A71 2.07911 0.00000 -0.00013 0.00013 0.00000 2.07911 A72 2.09970 -0.00001 0.00016 -0.00018 -0.00003 2.09968 A73 3.14164 0.00001 0.00119 -0.00076 0.00042 3.14206 A74 3.14196 -0.00005 -0.00032 -0.00119 -0.00151 3.14045 D1 -0.00381 -0.00007 0.00012 -0.00271 -0.00259 -0.00639 D2 3.08142 -0.00003 0.00025 -0.00166 -0.00141 3.08001 D3 -0.00010 0.00007 -0.00004 0.00259 0.00255 0.00245 D4 3.13511 0.00003 0.00010 0.00076 0.00086 3.13597 D5 -2.85126 0.00007 -0.00028 0.00233 0.00205 -2.84921 D6 -0.77008 -0.00013 -0.00008 0.00197 0.00189 -0.76819 D7 1.30692 0.00009 -0.00038 0.00316 0.00278 1.30970 D8 0.00125 0.00015 0.00140 0.00159 0.00299 0.00424 D9 3.13707 -0.00000 -0.00035 0.00045 0.00010 3.13716 D10 -0.01005 -0.00010 -0.00081 -0.00110 -0.00190 -0.01195 D11 3.13344 -0.00004 -0.00066 -0.00007 -0.00072 3.13272 D12 -0.01364 0.00006 0.00077 0.00060 0.00137 -0.01227 D13 -3.04229 0.00005 0.00031 0.00064 0.00096 -3.04134 D14 0.00770 -0.00013 -0.00136 -0.00138 -0.00275 0.00495 D15 -3.12823 0.00001 0.00035 -0.00026 0.00010 -3.12813 D16 0.01567 0.00002 0.00003 0.00035 0.00038 0.01605 D17 -3.12772 -0.00004 -0.00011 -0.00062 -0.00073 -3.12845 D18 3.03202 0.00003 0.00052 0.00029 0.00081 3.03283 D19 -0.11137 -0.00003 0.00038 -0.00068 -0.00031 -0.11168 D20 1.76022 -0.00006 -0.00010 -0.00096 -0.00106 1.75916 D21 -0.34808 -0.00000 0.00038 -0.00059 -0.00021 -0.34829 D22 -2.44067 0.00001 0.00007 -0.00024 -0.00017 -2.44085 D23 -1.24424 -0.00006 -0.00059 -0.00094 -0.00153 -1.24577 D24 2.93064 0.00000 -0.00011 -0.00057 -0.00068 2.92996 D25 0.83805 0.00001 -0.00042 -0.00022 -0.00064 0.83741 D26 0.00681 0.00005 -0.00018 0.00205 0.00187 0.00868 D27 -3.08107 0.00002 -0.00028 0.00104 0.00076 -3.08031 D28 -0.00699 0.00000 0.00015 -0.00005 0.00010 -0.00689 D29 -3.13776 -0.00002 -0.00012 -0.00054 -0.00066 -3.13841 D30 1.20980 0.00011 0.00279 0.00136 0.00415 1.21395 D31 -0.89183 0.00012 0.00266 0.00092 0.00357 -0.88826 D32 -2.94466 -0.00006 0.00257 0.00047 0.00304 -2.94162 D33 -2.99467 0.00006 0.00252 0.00076 0.00328 -2.99138 D34 1.18688 0.00006 0.00238 0.00032 0.00271 1.18959 D35 -0.86594 -0.00011 0.00230 -0.00012 0.00217 -0.86377 D36 -0.89031 0.00004 0.00250 0.00076 0.00326 -0.88705 D37 -2.99195 0.00004 0.00236 0.00032 0.00268 -2.98926 D38 1.23842 -0.00013 0.00227 -0.00012 0.00215 1.24056 D39 -0.06746 -0.00000 -0.00043 0.00108 0.00066 -0.06680 D40 -3.12272 0.00003 -0.00039 0.00187 0.00148 -3.12124 D41 1.96044 0.00008 -0.00012 0.00123 0.00111 1.96155 D42 -1.09482 0.00011 -0.00009 0.00202 0.00193 -1.09289 D43 -2.20742 0.00009 0.00005 0.00085 0.00090 -2.20652 D44 1.02051 0.00012 0.00009 0.00164 0.00172 1.02223 D45 0.09834 0.00000 -0.00091 0.00131 0.00040 0.09874 D46 -3.03012 -0.00000 -0.00066 0.00099 0.00033 -3.02980 D47 -1.95568 -0.00008 -0.00105 0.00183 0.00078 -1.95490 D48 1.19905 -0.00008 -0.00080 0.00150 0.00071 1.19975 D49 2.23339 0.00008 -0.00118 0.00229 0.00111 2.23450 D50 -0.89507 0.00008 -0.00093 0.00197 0.00104 -0.89403 D51 -3.08610 -0.00001 -0.00002 0.00022 0.00019 -3.08590 D52 -0.00766 0.00002 -0.00071 0.00117 0.00046 -0.00720 D53 -0.02788 -0.00003 -0.00007 -0.00054 -0.00061 -0.02849 D54 3.05056 -0.00001 -0.00076 0.00042 -0.00034 3.05022 D55 0.04263 0.00005 -0.00153 0.00149 -0.00004 0.04259 D56 3.13591 0.00001 -0.00007 -0.00001 -0.00007 3.13584 D57 -3.01399 0.00008 -0.00151 0.00224 0.00073 -3.01326 D58 0.07928 0.00004 -0.00004 0.00075 0.00070 0.07998 D59 3.13621 0.00001 -0.00062 0.00125 0.00064 3.13685 D60 -0.05491 0.00001 0.00023 0.00016 0.00038 -0.05453 D61 0.05540 -0.00001 0.00003 0.00035 0.00039 0.05579 D62 -3.13572 -0.00001 0.00088 -0.00074 0.00013 -3.13559 D63 -3.10134 0.00001 0.00058 -0.00097 -0.00039 -3.10173 D64 0.08751 -0.00001 0.00015 -0.00084 -0.00069 0.08682 D65 0.09051 0.00002 -0.00029 0.00016 -0.00013 0.09038 D66 -3.00382 -0.00001 -0.00071 0.00028 -0.00043 -3.00425 D67 -0.03991 -0.00001 0.00017 -0.00002 0.00015 -0.03976 D68 3.05203 0.00001 0.00062 -0.00016 0.00046 3.05249 D69 3.04739 -0.00006 0.00149 -0.00199 -0.00051 3.04689 D70 -0.04453 -0.00002 -0.00001 -0.00045 -0.00046 -0.04499 D71 0.09286 -0.00008 -0.00058 -0.00163 -0.00221 0.09065 D72 -3.10969 -0.00004 -0.00044 -0.00051 -0.00095 -3.11064 D73 -3.06168 -0.00007 -0.00083 -0.00131 -0.00214 -3.06382 D74 0.01895 -0.00003 -0.00069 -0.00019 -0.00088 0.01807 D75 0.00405 -0.00006 -0.00006 -0.00206 -0.00212 0.00193 D76 3.13418 -0.00004 0.00023 -0.00154 -0.00131 3.13286 D77 -3.13057 -0.00001 -0.00021 -0.00006 -0.00028 -3.13085 D78 -0.00044 0.00002 0.00007 0.00046 0.00053 0.00009 D79 -3.06972 0.00000 0.00013 -0.00122 -0.00109 -3.07080 D80 0.07260 -0.00000 0.00005 -0.00119 -0.00114 0.07146 D81 0.08398 -0.00003 -0.00017 -0.00177 -0.00193 0.08205 D82 -3.05689 -0.00003 -0.00025 -0.00174 -0.00199 -3.05887 D83 -3.13840 -0.00000 -0.00006 0.00005 -0.00001 -3.13840 D84 0.00921 -0.00000 0.00002 -0.00015 -0.00013 0.00908 D85 0.00247 0.00000 0.00002 0.00003 0.00004 0.00252 D86 -3.13311 -0.00000 0.00010 -0.00018 -0.00008 -3.13318 D87 3.13861 0.00000 0.00005 -0.00004 0.00001 3.13862 D88 -0.00149 0.00000 -0.00002 0.00007 0.00005 -0.00144 D89 -0.00228 -0.00000 -0.00002 -0.00002 -0.00004 -0.00232 D90 3.14081 -0.00000 -0.00009 0.00009 0.00000 3.14081 D91 -0.00083 -0.00000 -0.00001 -0.00003 -0.00004 -0.00086 D92 -3.14067 -0.00000 0.00004 -0.00008 -0.00004 -3.14071 D93 3.13487 -0.00000 -0.00009 0.00017 0.00008 3.13496 D94 -0.00497 0.00000 -0.00004 0.00012 0.00009 -0.00489 D95 -0.00103 0.00000 0.00001 0.00002 0.00002 -0.00101 D96 3.14104 0.00000 0.00005 0.00002 0.00007 3.14111 D97 3.13881 0.00000 -0.00005 0.00007 0.00002 3.13884 D98 -0.00229 0.00000 -0.00000 0.00007 0.00007 -0.00223 D99 0.00122 -0.00000 -0.00001 -0.00001 -0.00002 0.00120 D100 -3.14133 0.00000 0.00003 -0.00001 0.00002 -3.14131 D101 -3.14085 -0.00000 -0.00005 -0.00001 -0.00006 -3.14092 D102 -0.00022 -0.00000 -0.00001 -0.00001 -0.00002 -0.00024 D103 0.00045 0.00000 0.00002 0.00001 0.00003 0.00047 D104 3.14052 0.00000 0.00009 -0.00011 -0.00002 3.14051 D105 -3.14018 -0.00000 -0.00002 0.00001 -0.00001 -3.14020 D106 -0.00011 -0.00000 0.00005 -0.00010 -0.00005 -0.00016 Item Value Threshold Converged? Maximum Force 0.000279 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.017488 0.000006 NO RMS Displacement 0.003502 0.000004 NO Predicted change in Energy=-3.209669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231248 5.340382 7.762161 2 9 0 -0.209143 7.371028 1.435197 3 9 0 3.012917 10.095578 4.848227 4 8 0 2.763932 5.894383 5.089444 5 1 0 1.819885 5.705754 5.022781 6 7 0 4.870644 6.229535 1.520069 7 7 0 4.822081 8.233430 2.560211 8 7 0 4.705902 7.227927 3.455489 9 7 0 1.906978 7.714470 8.765983 10 7 0 -0.144353 9.176678 15.918264 11 6 0 4.921161 7.582112 1.419757 12 6 0 4.725115 6.045489 2.816534 13 6 0 4.447788 7.506357 4.843438 14 6 0 2.954084 7.286790 5.173809 15 6 0 2.064541 8.055198 4.153211 16 6 0 1.274824 7.347393 3.248093 17 6 0 0.548646 8.060221 2.311841 18 6 0 0.534549 9.452297 2.289840 19 6 0 1.350284 10.153002 3.160088 20 6 0 2.107745 9.440869 4.045081 21 6 0 2.602212 7.816204 6.501301 22 6 0 2.238152 7.101669 7.621460 23 6 0 1.789021 5.501060 9.373664 24 6 0 1.659639 6.846161 9.747957 25 6 0 1.275827 7.324196 11.081490 26 6 0 1.092638 6.441620 12.148963 27 6 0 0.727397 6.913919 13.395652 28 6 0 0.541288 8.285384 13.588505 29 6 0 0.724353 9.176979 12.527177 30 6 0 1.089109 8.694678 11.285331 31 6 0 0.163379 8.777158 14.874793 32 1 0 5.041620 8.100483 0.483114 33 1 0 4.634037 5.106289 3.333473 34 1 0 1.253564 6.268885 3.214491 35 1 0 -0.157907 9.942052 1.611773 36 1 0 2.616669 8.890129 6.621158 37 1 0 1.632455 4.628003 9.985240 38 1 0 1.238450 5.379257 12.018662 39 1 0 0.587467 6.228995 14.218662 40 1 0 0.579589 10.236102 12.681254 41 1 0 1.232399 9.373332 10.457923 42 1 0 4.729244 8.535702 5.029367 43 1 0 5.035573 6.838852 5.470078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078807 0.000000 3 F 5.631511 5.427119 0.000000 4 O 2.781023 4.936920 4.215473 0.000000 5 H 2.794087 4.445318 4.552400 0.965013 0.000000 6 N 6.835256 5.207153 5.429003 4.158245 4.674449 7 N 6.491720 5.227104 3.460591 4.012996 4.633204 8 N 5.313583 5.315989 3.609618 2.866948 3.619739 9 N 2.597903 7.637823 4.716099 4.190945 4.249010 10 N 9.321087 14.595335 11.548093 11.683104 11.602461 11 C 7.244797 5.134668 4.659754 4.579156 5.110813 12 C 5.583527 5.292642 4.843823 3.005859 3.663783 13 C 4.257164 5.772472 2.960227 2.344002 3.190644 14 C 3.318217 4.897992 2.828207 1.407861 1.951638 15 C 4.519130 3.609062 2.354913 2.456583 2.517120 16 C 5.031864 2.342928 3.624075 2.778355 2.478223 17 C 6.319388 1.348235 4.080265 4.160940 3.809037 18 C 7.052158 2.369636 3.619594 5.046452 4.812238 19 C 6.716882 3.625803 2.370118 4.884327 4.844396 20 C 5.535877 4.057549 1.375872 3.754842 3.871672 21 C 2.803049 5.810965 2.845501 2.390166 2.692965 22 C 1.766911 6.658203 4.153863 2.853961 2.979372 23 C 1.678786 8.396946 6.564076 4.411315 4.355804 24 C 2.556852 8.536382 6.033028 4.881300 4.863486 25 C 3.983252 9.760036 7.039291 6.337464 6.294705 26 C 4.664031 10.832507 8.386872 7.275266 7.200892 27 C 6.039355 12.005771 9.402395 8.612783 8.529839 28 C 6.743537 12.210738 9.261653 9.104454 9.036644 29 C 6.300443 11.276741 8.065210 8.381837 8.340596 30 C 4.996850 10.023106 6.862934 7.002550 6.977624 31 C 8.165602 13.518089 10.506671 10.527409 10.451779 32 H 8.276526 5.386008 5.210590 5.592228 6.059940 33 H 5.043954 5.673525 5.460358 2.683620 3.336550 34 H 4.743341 2.553453 4.517521 2.436577 1.976802 35 H 8.044297 2.577590 4.533468 6.083992 5.787302 36 H 3.748485 6.098121 2.180231 3.367837 3.651016 37 H 2.410003 9.166183 7.628168 5.181967 5.081602 38 H 4.370922 10.866114 8.763992 7.113826 7.027590 39 H 6.721462 12.859075 10.422971 9.391038 9.292839 40 H 7.133970 11.632049 8.203484 9.014292 8.984130 41 H 4.952728 9.353976 5.929635 6.577936 6.583087 42 H 4.890626 6.217893 2.326328 3.292814 4.058696 43 H 3.919604 6.638563 3.883826 2.489428 3.438696 6 7 8 9 10 6 N 0.000000 7 N 2.258284 0.000000 8 N 2.183982 1.351317 0.000000 9 N 7.968163 6.875954 6.022627 0.000000 10 N 15.528808 14.282603 13.514561 7.582950 0.000000 11 C 1.357232 1.317068 2.077496 7.941653 15.440491 12 C 1.317526 2.205038 1.344170 6.791416 14.323805 13 C 3.585228 2.425254 1.438940 4.678182 12.104937 14 C 4.259203 3.349095 2.454579 3.766039 11.340868 15 C 4.259190 3.189584 2.854467 4.628022 12.023036 16 C 4.143138 3.720387 3.439416 5.566100 12.879968 17 C 4.760039 4.284149 4.391289 6.604586 13.669728 18 C 5.457148 4.465610 4.868958 6.844270 13.648106 19 C 5.520525 4.012230 4.461335 6.138600 12.882477 20 C 4.931730 3.321200 3.463402 5.030673 12.087771 21 C 5.698770 4.542476 3.748140 2.371178 9.903216 22 C 6.702060 5.794292 4.843661 1.339825 8.878003 23 C 8.467942 7.942823 6.820195 2.298341 7.751122 24 C 8.853752 7.974287 7.001473 1.333946 6.838010 25 C 10.273353 9.274418 8.362450 2.431510 5.370566 26 C 11.282362 10.443346 9.447245 3.705111 4.818539 27 C 12.596204 11.658230 10.711393 4.844185 3.499085 28 C 12.985261 11.830096 11.006373 5.044579 2.586944 29 C 12.125823 10.817674 10.096883 4.205249 3.500589 30 C 10.758126 9.501344 8.748655 2.824329 4.818487 31 C 14.387404 13.177560 12.386894 6.441041 1.158941 32 H 2.145916 2.092893 3.115939 8.864587 16.318589 33 H 2.146183 3.226810 2.126358 6.614500 14.063358 34 H 3.994481 4.125753 3.591167 5.773710 13.107070 35 H 6.251201 5.349692 5.867062 7.772296 14.326956 36 H 6.179019 4.667589 4.141168 2.546784 9.702655 37 H 9.203798 8.848947 7.670940 3.329899 7.684287 38 H 11.141646 10.509568 9.421716 4.059565 5.615998 39 H 13.401488 12.564601 11.567422 5.803400 3.480380 40 H 12.611018 11.155489 10.544682 4.842514 3.482055 41 H 10.149164 8.749803 8.105681 2.463644 5.634664 42 H 4.201615 2.489321 2.046439 4.754146 11.947003 43 H 4.000130 3.233845 2.078131 4.627937 11.893765 11 12 13 14 15 11 C 0.000000 12 C 2.085817 0.000000 13 C 3.457081 2.513839 0.000000 14 C 4.248472 3.199082 1.545480 0.000000 15 C 3.981942 3.592254 2.541163 1.556714 0.000000 16 C 4.085790 3.712911 3.555010 2.555772 1.394231 17 C 4.488127 4.664414 4.681779 3.817746 2.385080 18 C 4.847371 5.426287 5.061718 4.342908 2.786559 19 C 4.731743 5.327212 4.408280 3.852587 2.428424 20 C 4.273478 4.459660 3.139350 2.574951 1.390555 21 C 5.590565 4.606480 2.500133 1.471845 2.420689 22 C 6.774252 5.512515 3.572629 2.556917 3.601127 23 C 8.798052 7.205068 5.622562 4.710094 5.818304 24 C 8.974301 7.621211 5.680136 4.774157 5.738197 25 C 10.329766 9.046667 7.000558 6.141550 7.011240 26 C 11.448762 10.022277 8.109339 7.268566 8.214638 27 C 12.706542 11.342560 9.345194 8.526187 9.408145 28 C 12.952078 11.771020 9.609570 8.810555 9.560234 29 C 11.980466 10.959421 8.700275 7.913060 8.554402 30 C 10.641991 9.589539 7.361441 6.543010 7.226862 31 C 14.321405 13.178508 10.981766 10.203839 10.912744 32 H 1.077274 3.125384 4.440500 5.198319 4.725956 33 H 3.142364 1.075926 2.841655 3.311142 3.996291 34 H 4.289161 3.501420 3.793135 2.786903 2.174809 35 H 5.603849 6.362277 6.130963 5.424298 3.867609 36 H 5.837479 5.197373 2.903121 2.186175 2.663216 37 H 9.638975 7.934996 6.530631 5.653823 6.778268 38 H 11.434672 9.863056 8.142988 7.309863 8.349156 39 H 13.580272 12.131048 10.219029 9.408994 10.335863 40 H 12.357759 11.491707 9.156737 8.408234 8.926866 41 H 9.924912 9.036838 6.734001 5.936305 6.494562 42 H 3.738375 3.331337 1.083208 2.175279 2.845905 43 H 4.119542 2.786952 1.087994 2.149656 3.469966 16 17 18 19 20 16 C 0.000000 17 C 1.382760 0.000000 18 C 2.428348 1.392321 0.000000 19 C 2.808003 2.396222 1.383381 0.000000 20 C 2.389893 2.709446 2.357105 1.365318 0.000000 21 C 3.544730 4.672072 4.968746 4.265168 2.986143 22 C 4.484944 5.653787 6.070741 5.477481 4.275436 23 C 6.418408 7.612961 8.207711 7.774419 6.634567 24 C 6.530510 7.616040 7.980055 7.377732 6.281410 25 C 7.833432 8.830474 9.075870 8.411677 7.394826 26 C 8.948693 9.984226 10.323659 9.728341 8.700508 27 C 10.171555 11.144363 11.393841 10.753903 9.783865 28 C 10.408748 11.278915 11.358766 10.625176 9.739912 29 C 9.473743 10.277699 10.242797 9.438579 8.598218 30 C 8.151495 9.012112 9.044356 8.259207 7.349533 31 C 11.766890 12.589289 12.608514 11.854789 11.022874 32 H 4.732970 4.851049 5.040372 5.000499 4.805400 33 H 4.039078 5.143915 6.064879 6.023488 5.067260 34 H 1.079241 2.126164 3.392061 3.885703 3.388361 35 H 3.385634 2.128521 1.085878 2.171732 3.362343 36 H 3.944383 4.851359 4.838551 3.895843 2.683001 37 H 7.274073 8.475601 9.148682 8.785667 7.659965 38 H 8.988758 10.093849 10.570483 10.063573 8.990571 39 H 11.048831 12.046879 12.356750 11.758902 10.776323 40 H 9.890021 10.595289 10.421030 9.552669 8.806312 41 H 7.489184 8.279519 8.198220 7.340312 6.472661 42 H 4.064238 5.008835 5.093193 4.186554 2.942856 43 H 4.397620 5.621273 6.099445 5.468181 4.168128 21 22 23 24 25 21 C 0.000000 22 C 1.377628 0.000000 23 C 3.777783 2.415343 0.000000 24 C 3.517130 2.218547 1.402188 0.000000 25 C 4.793694 3.598249 2.550267 1.467699 0.000000 26 C 6.005362 4.716581 3.011957 2.499994 1.397138 27 C 7.201467 5.971509 4.393132 3.765547 2.413389 28 C 7.395675 6.315549 5.203287 4.251104 2.783623 29 C 6.456720 5.537558 4.958885 3.745869 2.413905 30 C 5.093931 4.157153 3.787287 2.471040 1.398083 31 C 8.774207 7.728052 6.605903 5.679084 4.211626 32 H 6.500007 7.733890 9.817244 9.942255 11.274280 33 H 4.637573 5.301758 6.688338 7.281470 8.730891 34 H 3.875070 4.591766 6.229902 6.571478 7.937497 35 H 6.003747 7.065778 9.152043 8.893003 9.928963 36 H 1.080689 2.083859 4.443768 3.856239 4.913712 37 H 4.821087 3.474671 1.077389 2.230978 2.932303 38 H 6.183837 4.827162 2.704437 2.735929 2.159276 39 H 8.132410 6.856339 5.044564 4.638712 3.393398 40 H 6.938208 6.178755 5.901144 4.611121 3.394582 41 H 4.467202 3.770612 4.059548 2.659545 2.142354 42 H 2.684871 3.870522 6.060271 5.877255 7.072626 43 H 2.817780 3.538797 5.250502 5.449517 6.771942 26 27 28 29 30 26 C 0.000000 27 C 1.382281 0.000000 28 C 2.403276 1.397407 0.000000 29 C 2.785833 2.423984 1.398168 0.000000 30 C 2.412911 2.784851 2.402549 1.381247 0.000000 31 C 3.707885 2.444921 1.428003 2.446600 3.707832 32 H 12.427321 13.665800 13.857794 12.839668 11.517955 33 H 9.593616 10.944259 11.490123 10.787971 9.416745 34 H 8.937590 10.215134 10.592157 9.770527 8.429115 35 H 11.173596 12.198900 12.110968 10.977694 9.833042 36 H 6.234940 7.305376 7.294988 6.208397 4.911837 37 H 2.874423 4.204218 5.248867 5.289544 4.303871 38 H 1.080210 2.124256 3.375799 3.865951 3.398837 39 H 2.141042 1.079837 2.151271 3.401540 3.864669 40 H 3.865830 3.401340 2.151714 1.080017 2.141075 41 H 3.387341 3.864452 3.385530 2.139737 1.079679 42 H 8.264304 9.414865 9.532077 8.524526 7.239678 43 H 7.766082 9.021127 9.391481 8.593957 7.268826 31 32 33 34 35 31 C 0.000000 32 H 15.211034 0.000000 33 H 12.909847 4.154018 0.000000 34 H 11.976752 5.016427 3.576784 0.000000 35 H 13.317955 5.630305 7.022221 4.248896 0.000000 36 H 8.611265 6.646767 5.403340 4.509363 5.822264 37 H 6.578861 10.675716 7.313293 6.977040 10.077671 38 H 4.567165 12.447411 9.329364 8.849017 11.448679 39 H 2.665239 14.560468 11.667156 11.024384 13.163435 40 H 2.667089 13.163024 11.407652 10.286528 11.097918 41 H 4.583336 10.753005 8.974217 7.880695 8.972779 42 H 10.855314 4.577707 3.827008 4.529082 6.127154 43 H 10.767729 5.144079 2.779943 4.440284 7.175556 36 37 38 39 40 36 H 0.000000 37 H 5.518282 0.000000 38 H 6.584737 2.203277 0.000000 39 H 8.301889 4.645109 2.446596 0.000000 40 H 6.533460 6.310926 4.945914 4.291922 0.000000 41 H 4.107366 4.785563 4.288190 4.944284 2.472597 42 H 2.668781 7.029999 8.426093 10.340134 8.869181 43 H 3.373991 6.070893 7.709249 9.833377 9.132259 41 42 43 41 H 0.000000 42 H 6.511434 0.000000 43 H 6.765081 1.779709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3351902 0.0584791 0.0556726 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.3125133714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2773223679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.001354 -0.000108 0.000105 Rot= 1.000000 0.000013 0.000004 0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3381 1147. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3051 2904. Error on total polarization charges = 0.00980 SCF Done: E(RPW6B95D3) = -1756.80508821 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000059477 0.000024329 0.000077089 2 9 -0.000000711 -0.000030614 -0.000046650 3 9 -0.000038538 0.000034214 -0.000041572 4 8 -0.000036784 -0.000038846 -0.000016304 5 1 0.000028629 0.000013875 -0.000023245 6 7 -0.000128077 0.000089727 -0.000047970 7 7 -0.000099415 -0.000162408 -0.000095997 8 7 0.000092381 -0.000096193 0.000098330 9 7 0.000044753 0.000038892 0.000000964 10 7 0.000027069 -0.000002221 0.000032227 11 6 0.000160665 0.000146899 -0.000194152 12 6 0.000006024 0.000023082 0.000186748 13 6 -0.000009927 -0.000005586 0.000021339 14 6 -0.000139614 0.000100249 0.000072345 15 6 0.000055770 -0.000062252 -0.000037753 16 6 0.000033880 0.000024802 -0.000000052 17 6 -0.000043098 0.000050062 0.000017437 18 6 -0.000014494 -0.000010991 0.000008018 19 6 0.000002839 -0.000005543 0.000038983 20 6 0.000056869 0.000042836 -0.000004579 21 6 0.000003870 -0.000063372 -0.000005107 22 6 -0.000037272 -0.000059453 -0.000018555 23 6 -0.000051637 0.000000235 -0.000097256 24 6 0.000012188 -0.000001654 0.000074473 25 6 0.000008881 0.000028241 -0.000004425 26 6 0.000006061 -0.000018679 -0.000049298 27 6 -0.000006464 0.000025421 0.000040301 28 6 0.000033932 -0.000036904 -0.000004259 29 6 -0.000009099 0.000033299 0.000030225 30 6 0.000021814 -0.000048156 -0.000026288 31 6 -0.000047782 0.000015494 -0.000035775 32 1 0.000003200 0.000002251 -0.000028935 33 1 0.000004319 -0.000004666 0.000031006 34 1 -0.000005454 -0.000008371 0.000046617 35 1 -0.000002575 -0.000002115 -0.000012063 36 1 -0.000019981 -0.000015858 0.000024987 37 1 0.000001499 -0.000015243 -0.000005230 38 1 -0.000006008 0.000000269 -0.000001212 39 1 0.000004471 0.000000618 -0.000007132 40 1 0.000007683 -0.000008384 -0.000002138 41 1 0.000000776 0.000006699 0.000002858 42 1 0.000028646 -0.000006620 0.000002449 43 1 -0.000008762 0.000002636 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194152 RMS 0.000052619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184164 RMS 0.000039489 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= -2.38D-06 DEPred=-3.21D-06 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 2.5454D-01 4.3220D-02 Trust test= 7.41D-01 RLast= 1.44D-02 DXMaxT set to 1.51D-01 ITU= 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00326 0.00667 0.01033 0.01200 0.01231 Eigenvalues --- 0.01320 0.01475 0.01631 0.01708 0.01763 Eigenvalues --- 0.01834 0.01845 0.01885 0.02079 0.02121 Eigenvalues --- 0.02124 0.02132 0.02154 0.02184 0.02190 Eigenvalues --- 0.02197 0.02224 0.02225 0.02235 0.02256 Eigenvalues --- 0.02259 0.02261 0.02276 0.02299 0.02358 Eigenvalues --- 0.02386 0.02497 0.02534 0.02551 0.03343 Eigenvalues --- 0.03812 0.05255 0.05514 0.06295 0.07296 Eigenvalues --- 0.08056 0.08342 0.09193 0.11776 0.12645 Eigenvalues --- 0.15883 0.15965 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16009 0.16029 0.16080 Eigenvalues --- 0.16187 0.17489 0.19380 0.22003 0.22053 Eigenvalues --- 0.22884 0.22994 0.23406 0.23530 0.23591 Eigenvalues --- 0.23756 0.24039 0.24634 0.24895 0.24970 Eigenvalues --- 0.24994 0.25061 0.25416 0.25624 0.25867 Eigenvalues --- 0.27512 0.28333 0.28918 0.33117 0.34406 Eigenvalues --- 0.34827 0.35013 0.35447 0.35616 0.35783 Eigenvalues --- 0.35854 0.35882 0.35943 0.35981 0.36010 Eigenvalues --- 0.36101 0.36304 0.36387 0.36767 0.37628 Eigenvalues --- 0.40283 0.41294 0.42160 0.42432 0.42933 Eigenvalues --- 0.43507 0.44370 0.44921 0.46090 0.46237 Eigenvalues --- 0.46952 0.47180 0.47276 0.47353 0.48696 Eigenvalues --- 0.49016 0.49725 0.52056 0.52378 0.52571 Eigenvalues --- 0.53858 0.54195 0.54594 0.56400 0.57115 Eigenvalues --- 0.60719 0.67550 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.95375124D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94988 0.26212 -0.22193 0.00130 0.00863 Iteration 1 RMS(Cart)= 0.00320731 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33898 -0.00003 0.00006 -0.00013 -0.00006 3.33892 R2 3.17245 -0.00006 -0.00003 -0.00023 -0.00027 3.17218 R3 2.54780 0.00005 -0.00003 0.00009 0.00007 2.54786 R4 2.60002 -0.00003 -0.00003 0.00016 0.00014 2.60016 R5 1.82361 -0.00003 -0.00006 -0.00002 -0.00008 1.82353 R6 2.66047 0.00003 0.00015 0.00005 0.00020 2.66067 R7 2.56480 0.00001 0.00005 -0.00002 0.00004 2.56483 R8 2.48976 0.00018 -0.00020 0.00037 0.00017 2.48993 R9 2.55362 0.00011 -0.00017 0.00027 0.00009 2.55371 R10 2.48890 0.00001 -0.00004 0.00004 -0.00000 2.48889 R11 2.54011 -0.00011 0.00010 -0.00022 -0.00012 2.54000 R12 2.71920 0.00005 -0.00006 0.00016 0.00010 2.71930 R13 2.53190 0.00001 -0.00002 0.00012 0.00010 2.53200 R14 2.52079 0.00002 0.00003 -0.00006 -0.00003 2.52076 R15 2.19008 0.00002 0.00001 0.00001 0.00002 2.19010 R16 2.03575 0.00003 -0.00008 0.00011 0.00003 2.03579 R17 2.03321 0.00002 -0.00005 0.00005 0.00000 2.03321 R18 2.92053 0.00007 0.00002 0.00021 0.00023 2.92076 R19 2.04697 0.00000 -0.00006 0.00006 -0.00000 2.04696 R20 2.05601 -0.00001 -0.00006 0.00003 -0.00002 2.05599 R21 2.94176 0.00000 0.00011 -0.00051 -0.00039 2.94137 R22 2.78138 -0.00002 0.00005 -0.00002 0.00004 2.78142 R23 2.63471 -0.00002 -0.00009 -0.00002 -0.00010 2.63461 R24 2.62777 0.00008 0.00011 -0.00004 0.00007 2.62784 R25 2.61304 0.00002 -0.00002 0.00007 0.00005 2.61309 R26 2.03947 0.00001 -0.00001 0.00003 0.00001 2.03948 R27 2.63111 -0.00002 0.00008 -0.00015 -0.00007 2.63103 R28 2.61421 0.00003 -0.00005 0.00019 0.00014 2.61435 R29 2.05201 0.00001 -0.00003 0.00004 0.00001 2.05202 R30 2.58008 0.00000 -0.00010 0.00007 -0.00003 2.58005 R31 2.60334 -0.00001 -0.00002 -0.00012 -0.00014 2.60320 R32 2.04221 -0.00001 -0.00004 0.00001 -0.00003 2.04218 R33 2.64975 0.00002 -0.00004 0.00016 0.00012 2.64987 R34 2.03597 0.00001 -0.00003 0.00005 0.00002 2.03599 R35 2.77355 -0.00003 0.00007 -0.00010 -0.00003 2.77352 R36 2.64021 -0.00001 0.00004 -0.00006 -0.00002 2.64019 R37 2.64199 -0.00003 0.00005 -0.00010 -0.00005 2.64195 R38 2.61213 0.00003 -0.00002 0.00010 0.00008 2.61221 R39 2.04130 -0.00000 -0.00005 0.00002 -0.00003 2.04127 R40 2.64072 -0.00001 0.00003 -0.00006 -0.00003 2.64069 R41 2.04060 -0.00001 -0.00002 -0.00000 -0.00003 2.04057 R42 2.64215 0.00000 0.00002 -0.00001 0.00001 2.64217 R43 2.69854 0.00001 -0.00006 0.00005 -0.00001 2.69852 R44 2.61018 0.00002 -0.00005 0.00008 0.00003 2.61021 R45 2.04094 -0.00001 -0.00002 -0.00001 -0.00003 2.04090 R46 2.04030 0.00000 -0.00003 0.00003 0.00000 2.04030 A1 1.55286 0.00001 0.00001 0.00003 0.00004 1.55290 A2 1.90667 -0.00001 0.00008 -0.00024 -0.00016 1.90651 A3 1.78856 0.00010 -0.00046 0.00068 0.00023 1.78879 A4 1.78460 0.00017 -0.00062 0.00103 0.00041 1.78501 A5 1.91601 -0.00007 0.00033 -0.00056 -0.00023 1.91579 A6 2.10655 0.00012 -0.00028 0.00046 0.00018 2.10673 A7 2.25401 -0.00005 -0.00005 0.00003 -0.00002 2.25399 A8 1.95730 -0.00002 0.00006 0.00000 0.00006 1.95736 A9 2.01089 -0.00018 0.00068 -0.00110 -0.00042 2.01047 A10 2.15072 0.00008 -0.00029 0.00045 0.00016 2.15088 A11 2.12154 0.00010 -0.00037 0.00064 0.00027 2.12181 A12 1.92458 -0.00002 0.00007 -0.00006 0.00001 1.92459 A13 2.21939 0.00003 -0.00010 0.00019 0.00009 2.21949 A14 2.13921 -0.00002 0.00003 -0.00014 -0.00011 2.13910 A15 1.93058 -0.00001 -0.00007 0.00004 -0.00003 1.93055 A16 1.87846 0.00001 0.00005 -0.00006 -0.00001 1.87845 A17 1.91764 -0.00001 -0.00009 0.00007 -0.00002 1.91762 A18 1.92777 0.00003 0.00009 0.00004 0.00013 1.92791 A19 1.88795 -0.00001 0.00007 -0.00003 0.00004 1.88799 A20 1.92173 -0.00001 -0.00005 -0.00006 -0.00011 1.92162 A21 1.83200 -0.00000 -0.00016 -0.00002 -0.00018 1.83181 A22 1.95166 -0.00005 -0.00002 -0.00009 -0.00011 1.95156 A23 1.95790 -0.00002 -0.00015 -0.00061 -0.00076 1.95713 A24 1.91985 0.00000 0.00011 -0.00014 -0.00003 1.91982 A25 1.95278 -0.00002 0.00002 -0.00005 -0.00003 1.95275 A26 1.85163 0.00009 0.00019 0.00089 0.00108 1.85271 A27 2.09288 -0.00014 -0.00007 -0.00006 -0.00014 2.09275 A28 2.12363 0.00017 0.00011 0.00021 0.00032 2.12395 A29 2.06349 -0.00002 -0.00005 -0.00011 -0.00016 2.06333 A30 2.06612 0.00005 0.00007 0.00006 0.00013 2.06625 A31 2.13968 -0.00006 -0.00008 -0.00015 -0.00022 2.13946 A32 2.07571 0.00001 0.00000 0.00010 0.00011 2.07582 A33 2.06225 -0.00000 -0.00006 0.00003 -0.00003 2.06222 A34 2.08878 0.00002 0.00009 0.00004 0.00014 2.08891 A35 2.13109 -0.00002 -0.00004 -0.00005 -0.00010 2.13100 A36 2.08348 -0.00001 -0.00002 0.00015 0.00012 2.08360 A37 2.05699 -0.00001 0.00001 -0.00015 -0.00014 2.05685 A38 2.14170 0.00001 0.00001 0.00002 0.00003 2.14173 A39 2.06089 0.00004 0.00005 -0.00026 -0.00020 2.06069 A40 2.03670 0.00009 0.00011 -0.00008 0.00003 2.03672 A41 2.08882 -0.00006 -0.00014 -0.00006 -0.00019 2.08863 A42 2.15666 -0.00004 -0.00000 0.00019 0.00019 2.15685 A43 2.22683 -0.00002 0.00014 -0.00041 -0.00027 2.22655 A44 2.04236 0.00004 -0.00007 0.00029 0.00022 2.04258 A45 2.01394 -0.00002 -0.00007 0.00012 0.00006 2.01399 A46 1.96810 0.00001 -0.00006 -0.00000 -0.00006 1.96804 A47 2.19297 0.00001 0.00011 -0.00012 -0.00001 2.19296 A48 2.12078 -0.00002 -0.00006 0.00012 0.00006 2.12084 A49 1.95234 0.00002 0.00003 0.00007 0.00010 1.95244 A50 2.10089 -0.00002 -0.00003 -0.00005 -0.00007 2.10082 A51 2.22991 0.00001 -0.00000 -0.00001 -0.00002 2.22990 A52 1.99415 -0.00001 -0.00004 -0.00010 -0.00014 1.99401 A53 2.10056 -0.00001 0.00002 0.00003 0.00005 2.10061 A54 2.18843 0.00002 0.00002 0.00007 0.00009 2.18852 A55 2.12086 -0.00001 0.00001 0.00003 0.00004 2.12090 A56 2.07907 0.00000 -0.00001 -0.00004 -0.00005 2.07902 A57 2.08326 0.00001 0.00000 0.00001 0.00001 2.08327 A58 2.10354 -0.00001 -0.00000 -0.00001 -0.00002 2.10353 A59 2.10761 0.00000 0.00005 -0.00000 0.00005 2.10766 A60 2.07202 0.00000 -0.00004 0.00001 -0.00003 2.07199 A61 2.08863 -0.00000 -0.00003 0.00002 -0.00001 2.08862 A62 2.10008 -0.00000 -0.00002 0.00001 -0.00001 2.10007 A63 2.09447 0.00000 0.00005 -0.00003 0.00002 2.09449 A64 2.09862 0.00000 0.00006 -0.00004 0.00002 2.09864 A65 2.09156 0.00001 -0.00002 0.00002 -0.00001 2.09155 A66 2.09301 -0.00001 -0.00003 0.00002 -0.00001 2.09299 A67 2.08792 -0.00001 -0.00004 0.00001 -0.00003 2.08789 A68 2.09383 0.00001 0.00005 -0.00002 0.00003 2.09386 A69 2.10143 0.00000 -0.00001 0.00001 0.00000 2.10143 A70 2.10440 0.00000 0.00002 0.00000 0.00002 2.10442 A71 2.07911 0.00001 0.00003 -0.00000 0.00002 2.07913 A72 2.09968 -0.00001 -0.00004 -0.00000 -0.00004 2.09963 A73 3.14206 -0.00003 -0.00056 0.00028 -0.00028 3.14178 A74 3.14045 0.00005 0.00029 0.00137 0.00165 3.14210 D1 -0.00639 0.00005 0.00050 0.00082 0.00132 -0.00508 D2 3.08001 0.00003 0.00029 0.00082 0.00111 3.08112 D3 0.00245 -0.00005 -0.00059 -0.00076 -0.00135 0.00111 D4 3.13597 -0.00001 -0.00031 0.00002 -0.00029 3.13568 D5 -2.84921 0.00001 0.00083 0.00077 0.00160 -2.84761 D6 -0.76819 -0.00001 0.00086 0.00054 0.00140 -0.76679 D7 1.30970 0.00005 0.00099 0.00119 0.00218 1.31188 D8 0.00424 -0.00007 -0.00088 0.00002 -0.00086 0.00338 D9 3.13716 -0.00001 0.00018 -0.00021 -0.00004 3.13713 D10 -0.01195 0.00005 0.00056 -0.00001 0.00055 -0.01140 D11 3.13272 0.00002 0.00035 -0.00007 0.00028 3.13300 D12 -0.01227 -0.00003 -0.00040 0.00001 -0.00039 -0.01266 D13 -3.04134 -0.00001 -0.00036 0.00054 0.00019 -3.04115 D14 0.00495 0.00006 0.00081 -0.00002 0.00079 0.00574 D15 -3.12813 -0.00000 -0.00023 0.00021 -0.00002 -3.12816 D16 0.01605 -0.00002 -0.00011 -0.00001 -0.00012 0.01593 D17 -3.12845 0.00001 0.00009 0.00005 0.00014 -3.12831 D18 3.03283 -0.00003 -0.00018 -0.00057 -0.00075 3.03208 D19 -0.11168 -0.00000 0.00002 -0.00051 -0.00049 -0.11217 D20 1.75916 0.00001 0.00006 -0.00057 -0.00051 1.75865 D21 -0.34829 -0.00003 -0.00003 -0.00061 -0.00064 -0.34894 D22 -2.44085 -0.00002 0.00005 -0.00054 -0.00049 -2.44134 D23 -1.24577 0.00004 0.00010 0.00011 0.00021 -1.24556 D24 2.92996 -0.00000 0.00000 0.00007 0.00007 2.93003 D25 0.83741 0.00001 0.00008 0.00014 0.00022 0.83763 D26 0.00868 -0.00004 -0.00026 -0.00064 -0.00090 0.00778 D27 -3.08031 -0.00002 -0.00006 -0.00064 -0.00070 -3.08101 D28 -0.00689 -0.00000 -0.00020 0.00006 -0.00014 -0.00703 D29 -3.13841 0.00001 0.00016 -0.00005 0.00011 -3.13831 D30 1.21395 -0.00004 -0.00082 -0.00060 -0.00142 1.21253 D31 -0.88826 0.00002 -0.00076 -0.00041 -0.00117 -0.88943 D32 -2.94162 -0.00007 -0.00109 -0.00139 -0.00248 -2.94410 D33 -2.99138 -0.00001 -0.00074 -0.00062 -0.00136 -2.99275 D34 1.18959 0.00005 -0.00069 -0.00042 -0.00112 1.18847 D35 -0.86377 -0.00005 -0.00102 -0.00141 -0.00242 -0.86619 D36 -0.88705 -0.00001 -0.00071 -0.00069 -0.00140 -0.88845 D37 -2.98926 0.00005 -0.00066 -0.00049 -0.00115 -2.99042 D38 1.24056 -0.00005 -0.00098 -0.00148 -0.00246 1.23810 D39 -0.06680 0.00002 -0.00170 0.00085 -0.00085 -0.06765 D40 -3.12124 0.00002 -0.00150 0.00044 -0.00106 -3.12230 D41 1.96155 -0.00001 -0.00183 0.00068 -0.00116 1.96040 D42 -1.09289 -0.00001 -0.00163 0.00027 -0.00137 -1.09425 D43 -2.20652 0.00002 -0.00163 0.00107 -0.00056 -2.20708 D44 1.02223 0.00002 -0.00143 0.00066 -0.00077 1.02146 D45 0.09874 0.00001 0.00064 0.00026 0.00090 0.09964 D46 -3.02980 0.00000 0.00050 -0.00013 0.00036 -3.02943 D47 -1.95490 0.00004 0.00093 0.00073 0.00166 -1.95324 D48 1.19975 0.00003 0.00078 0.00034 0.00112 1.20087 D49 2.23450 -0.00000 0.00066 0.00037 0.00103 2.23553 D50 -0.89403 -0.00002 0.00052 -0.00002 0.00049 -0.89354 D51 -3.08590 -0.00002 0.00019 -0.00048 -0.00029 -3.08619 D52 -0.00720 -0.00000 0.00016 -0.00008 0.00008 -0.00712 D53 -0.02849 -0.00000 0.00000 -0.00006 -0.00006 -0.02855 D54 3.05022 0.00001 -0.00002 0.00033 0.00031 3.05053 D55 0.04259 -0.00000 0.00052 -0.00048 0.00005 0.04264 D56 3.13584 0.00001 -0.00025 0.00084 0.00059 3.13643 D57 -3.01326 -0.00000 0.00072 -0.00088 -0.00016 -3.01343 D58 0.07998 0.00001 -0.00005 0.00044 0.00039 0.08037 D59 3.13685 -0.00002 0.00038 -0.00062 -0.00024 3.13661 D60 -0.05453 -0.00001 0.00002 -0.00010 -0.00008 -0.05461 D61 0.05579 -0.00003 0.00041 -0.00099 -0.00058 0.05521 D62 -3.13559 -0.00002 0.00004 -0.00047 -0.00042 -3.13601 D63 -3.10173 0.00002 -0.00036 0.00046 0.00010 -3.10163 D64 0.08682 0.00001 -0.00011 0.00003 -0.00008 0.08674 D65 0.09038 0.00000 0.00001 -0.00007 -0.00006 0.09032 D66 -3.00425 -0.00001 0.00026 -0.00050 -0.00024 -3.00449 D67 -0.03976 0.00001 -0.00006 0.00041 0.00035 -0.03941 D68 3.05249 0.00001 -0.00033 0.00085 0.00053 3.05302 D69 3.04689 0.00000 -0.00071 0.00075 0.00004 3.04693 D70 -0.04499 -0.00001 0.00008 -0.00061 -0.00053 -0.04552 D71 0.09065 -0.00001 0.00025 -0.00147 -0.00122 0.08943 D72 -3.11064 -0.00003 0.00002 -0.00147 -0.00145 -3.11209 D73 -3.06382 0.00001 0.00039 -0.00108 -0.00069 -3.06451 D74 0.01807 -0.00002 0.00016 -0.00108 -0.00091 0.01716 D75 0.00193 0.00004 0.00059 0.00058 0.00117 0.00310 D76 3.13286 0.00003 0.00021 0.00069 0.00090 3.13377 D77 -3.13085 -0.00000 0.00028 -0.00027 0.00001 -3.13084 D78 0.00009 -0.00001 -0.00009 -0.00016 -0.00025 -0.00017 D79 -3.07080 -0.00002 -0.00048 -0.00132 -0.00181 -3.07261 D80 0.07146 -0.00002 -0.00041 -0.00138 -0.00179 0.06967 D81 0.08205 -0.00001 -0.00008 -0.00144 -0.00153 0.08052 D82 -3.05887 -0.00001 -0.00001 -0.00150 -0.00151 -3.06038 D83 -3.13840 -0.00000 0.00005 -0.00007 -0.00002 -3.13843 D84 0.00908 -0.00000 -0.00000 -0.00015 -0.00015 0.00893 D85 0.00252 -0.00000 -0.00003 -0.00001 -0.00004 0.00248 D86 -3.13318 -0.00000 -0.00008 -0.00009 -0.00017 -3.13335 D87 3.13862 0.00000 -0.00005 0.00005 0.00001 3.13862 D88 -0.00144 0.00000 -0.00003 0.00004 0.00001 -0.00143 D89 -0.00232 0.00000 0.00002 -0.00000 0.00002 -0.00230 D90 3.14081 0.00000 0.00005 -0.00002 0.00002 3.14084 D91 -0.00086 0.00000 0.00002 0.00002 0.00004 -0.00083 D92 -3.14071 -0.00000 -0.00002 -0.00001 -0.00003 -3.14073 D93 3.13496 0.00000 0.00007 0.00010 0.00017 3.13512 D94 -0.00489 0.00000 0.00003 0.00007 0.00010 -0.00479 D95 -0.00101 -0.00000 -0.00001 -0.00001 -0.00002 -0.00103 D96 3.14111 -0.00000 -0.00006 -0.00001 -0.00007 3.14104 D97 3.13884 0.00000 0.00003 0.00001 0.00004 3.13888 D98 -0.00223 -0.00000 -0.00001 0.00001 -0.00000 -0.00223 D99 0.00120 0.00000 0.00001 -0.00000 0.00001 0.00121 D100 -3.14131 0.00000 -0.00001 0.00005 0.00003 -3.14127 D101 -3.14092 0.00000 0.00005 -0.00000 0.00005 -3.14086 D102 -0.00024 0.00000 0.00003 0.00005 0.00008 -0.00016 D103 0.00047 -0.00000 -0.00002 0.00001 -0.00001 0.00047 D104 3.14051 0.00000 -0.00004 0.00003 -0.00001 3.14050 D105 -3.14020 -0.00000 0.00001 -0.00004 -0.00003 -3.14023 D106 -0.00016 -0.00000 -0.00001 -0.00002 -0.00003 -0.00020 Item Value Threshold Converged? Maximum Force 0.000184 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.011823 0.000006 NO RMS Displacement 0.003208 0.000004 NO Predicted change in Energy=-9.768978D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231043 5.342318 7.761164 2 9 0 -0.205662 7.368654 1.431111 3 9 0 3.008435 10.098825 4.847249 4 8 0 2.762830 5.897045 5.090270 5 1 0 1.819001 5.708274 5.021602 6 7 0 4.871889 6.225582 1.523826 7 7 0 4.821964 8.231446 2.559475 8 7 0 4.705979 7.227964 3.457118 9 7 0 1.906445 7.715720 8.766403 10 7 0 -0.140275 9.173564 15.920909 11 6 0 4.922365 7.577944 1.420389 12 6 0 4.726098 6.044227 2.820731 13 6 0 4.446477 7.509265 4.844284 14 6 0 2.952452 7.289685 5.173765 15 6 0 2.063673 8.056776 4.151828 16 6 0 1.275960 7.347757 3.246000 17 6 0 0.549947 8.059266 2.308576 18 6 0 0.534038 9.451278 2.286171 19 6 0 1.347698 10.153483 3.157270 20 6 0 2.105206 9.442492 4.043120 21 6 0 2.599882 7.818804 6.501210 22 6 0 2.236950 7.103637 7.621242 23 6 0 1.788041 5.501939 9.372412 24 6 0 1.659320 6.846837 9.747903 25 6 0 1.276115 7.324016 11.081899 26 6 0 1.091093 6.440583 12.148333 27 6 0 0.726476 6.912185 13.395516 28 6 0 0.542830 8.283759 13.589834 29 6 0 0.727730 9.176208 12.529531 30 6 0 1.091855 8.694585 11.287218 31 6 0 0.165502 8.774794 14.876566 32 1 0 5.043016 8.094306 0.482642 33 1 0 4.635211 5.106145 3.339730 34 1 0 1.255985 6.269195 3.213089 35 1 0 -0.158117 9.939793 1.606895 36 1 0 2.613242 8.892705 6.621274 37 1 0 1.631501 4.628435 9.983373 38 1 0 1.234836 5.378097 12.016880 39 1 0 0.585098 6.226604 14.217712 40 1 0 0.584898 10.235411 12.684736 41 1 0 1.236533 9.373912 10.460604 42 1 0 4.727423 8.539097 5.028278 43 1 0 5.034018 6.843391 5.472862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079063 0.000000 3 F 5.632016 5.427177 0.000000 4 O 2.779243 4.936296 4.215962 0.000000 5 H 2.794442 4.443843 4.552152 0.964968 0.000000 6 N 6.830710 5.205452 5.433196 4.156392 4.671420 7 N 6.489800 5.224426 3.465531 4.011781 4.631010 8 N 5.310912 5.314952 3.613304 2.866070 3.618247 9 N 2.597866 7.641201 4.717344 4.189859 4.249826 10 N 9.321107 14.601925 11.549737 11.681880 11.603529 11 C 7.242007 5.132307 4.664905 4.577886 5.108352 12 C 5.579055 5.292202 4.847361 3.004479 3.661681 13 C 4.255819 5.771647 2.962059 2.344020 3.190398 14 C 3.317726 4.897691 2.828607 1.407968 1.951596 15 C 4.519248 3.609112 2.355027 2.456406 2.516313 16 C 5.031966 2.342959 3.624065 2.777892 2.477006 17 C 6.319700 1.348271 4.080298 4.160514 3.807646 18 C 7.052583 2.369727 3.619542 5.046093 4.810799 19 C 6.717399 3.625993 2.370035 4.884296 4.843319 20 C 5.536345 4.057524 1.375944 3.754888 3.870881 21 C 2.802947 5.812023 2.846225 2.389657 2.693205 22 C 1.766878 6.659902 4.154681 2.852758 2.979907 23 C 1.678646 8.397841 6.564893 4.409429 4.355810 24 C 2.556869 8.539290 6.034231 4.879895 4.864128 25 C 3.983252 9.763983 7.040693 6.336102 6.295439 26 C 4.664003 10.835207 8.388370 7.273677 7.201140 27 C 6.039382 12.009339 9.403982 8.611292 8.530267 28 C 6.743555 12.216063 9.263177 9.103152 9.037496 29 C 6.300476 11.283324 8.066616 8.380761 8.341849 30 C 4.996849 10.029182 6.864282 7.001468 6.978878 31 C 8.165617 13.523877 10.508212 10.526117 10.452651 32 H 8.273906 5.382823 5.216073 5.590836 6.057192 33 H 5.038341 5.674136 5.463138 2.682485 3.335011 34 H 4.742871 2.553559 4.517480 2.435752 1.975433 35 H 8.044867 2.577580 4.533458 6.083555 5.785755 36 H 3.748423 6.099733 2.181299 3.367540 3.651078 37 H 2.409832 9.166523 7.628950 5.179935 5.081376 38 H 4.370907 10.867191 8.765531 7.112102 7.027388 39 H 6.721467 12.861832 10.424597 9.389426 9.292988 40 H 7.133983 11.639904 8.204778 9.013363 8.985633 41 H 4.952754 9.361235 5.930842 6.577132 6.584748 42 H 4.890805 6.216499 2.328185 3.293008 4.058635 43 H 3.917424 6.638215 3.884872 2.490028 3.439253 6 7 8 9 10 6 N 0.000000 7 N 2.257997 0.000000 8 N 2.184013 1.351367 0.000000 9 N 7.966761 6.876931 6.021943 0.000000 10 N 15.527021 14.284233 13.513609 7.582963 0.000000 11 C 1.357251 1.317065 2.077877 7.942208 15.441548 12 C 1.317614 2.204852 1.344108 6.789355 14.320928 13 C 3.585284 2.425467 1.438994 4.677328 12.103710 14 C 4.258944 3.349105 2.454698 3.765990 11.340858 15 C 4.259783 3.189713 2.855055 4.629831 12.025633 16 C 4.141964 3.718383 3.438598 5.568461 12.883812 17 C 4.759980 4.282840 4.391220 6.607696 13.675294 18 C 5.459234 4.466430 4.870250 6.847559 13.654226 19 C 5.524171 4.015234 4.463924 6.141437 12.887388 20 C 4.934560 3.323945 3.465769 5.032956 12.091169 21 C 5.698660 4.543699 3.748498 2.371197 9.903260 22 C 6.700176 5.794457 4.842674 1.339878 8.878078 23 C 8.463692 7.941726 6.817935 2.298281 7.751261 24 C 8.851101 7.974519 7.000098 1.333931 6.837997 25 C 10.270974 9.275138 8.361249 2.431517 5.370568 26 C 11.279219 10.443792 9.445877 3.705162 4.818483 27 C 12.593367 11.659043 10.710179 4.844243 3.498957 28 C 12.983273 11.831422 11.005382 5.044562 2.586947 29 C 12.124595 10.819305 10.096079 4.205179 3.500697 30 C 10.756787 9.502722 8.747762 2.824225 4.818574 31 C 14.385556 13.179098 12.385977 6.441011 1.158951 32 H 2.146038 2.093061 3.116352 8.865782 16.320888 33 H 2.146314 3.226637 2.126242 6.610963 14.058280 34 H 3.991275 4.122360 3.589046 5.775363 13.110056 35 H 6.253257 5.350426 5.868285 7.776083 14.334518 36 H 6.180534 4.670538 4.142800 2.546848 9.702780 37 H 9.198637 8.847316 7.668244 3.329856 7.684512 38 H 11.137799 10.509596 9.420211 4.059698 5.615865 39 H 13.398183 12.565227 11.566104 5.803465 3.480175 40 H 12.610429 11.157487 10.544050 4.842382 3.482270 41 H 10.148586 8.751479 8.104997 2.463473 5.634773 42 H 4.201714 2.489694 2.046478 4.754939 11.947654 43 H 4.000357 3.234114 2.078156 4.624941 11.889688 11 12 13 14 15 11 C 0.000000 12 C 2.086089 0.000000 13 C 3.457491 2.513821 0.000000 14 C 4.248703 3.199024 1.545601 0.000000 15 C 3.982733 3.593144 2.541067 1.556506 0.000000 16 C 4.084374 3.712614 3.554262 2.555441 1.394176 17 C 4.487603 4.665075 4.681374 3.817538 2.385152 18 C 4.849368 5.428363 5.061871 4.342742 2.786592 19 C 4.735863 5.330369 4.409120 3.852639 2.428568 20 C 4.276873 4.462232 3.140188 2.575027 1.390594 21 C 5.591662 4.606067 2.500226 1.471864 2.421517 22 C 6.773994 5.510273 3.571839 2.556697 3.602128 23 C 8.795934 7.200749 5.621439 4.709621 5.818734 24 C 8.973821 7.618072 5.679131 4.773996 5.739643 25 C 10.329782 9.043624 6.999525 6.141444 7.013064 26 C 11.448188 10.018708 8.108625 7.268440 8.215964 27 C 12.706392 11.339154 9.344436 8.526117 9.409779 28 C 12.952756 11.768127 9.608482 8.810486 9.562449 29 C 11.981755 10.957055 8.698896 7.913006 8.557089 30 C 10.643026 9.587154 7.360018 6.542926 7.229455 31 C 14.322322 13.175667 10.980664 10.203773 10.915063 32 H 1.077291 3.125688 4.440952 5.198510 4.726608 33 H 3.142629 1.075927 2.841530 3.311074 3.997317 34 H 4.285900 3.499463 3.791808 2.786333 2.174635 35 H 5.605748 6.364306 6.131104 5.424138 3.867659 36 H 5.840364 5.198280 2.903851 2.186326 2.664389 37 H 9.636082 7.929971 6.529433 5.653273 6.778437 38 H 11.433408 9.859097 8.142643 7.309760 8.349930 39 H 13.579745 12.127338 10.218445 9.408905 10.337201 40 H 12.359663 11.489742 9.155127 8.408169 8.929935 41 H 9.926547 9.035017 6.732287 5.936249 6.497666 42 H 3.738807 3.331312 1.083207 2.175481 2.845411 43 H 4.120021 2.786984 1.087981 2.149780 3.469926 16 17 18 19 20 16 C 0.000000 17 C 1.382788 0.000000 18 C 2.428275 1.392283 0.000000 19 C 2.808045 2.396337 1.383455 0.000000 20 C 2.389763 2.709388 2.357014 1.365304 0.000000 21 C 3.545568 4.673140 4.969833 4.266219 2.987185 22 C 4.486183 5.655407 6.072422 5.478994 4.276746 23 C 6.418894 7.613842 8.208813 7.775523 6.635504 24 C 6.532429 7.618680 7.982907 7.380207 6.283374 25 C 7.835935 8.833975 9.079689 8.414913 7.397280 26 C 8.950345 9.986681 10.326511 9.730913 8.702549 27 C 10.173708 11.147521 11.397437 10.757026 9.786249 28 C 10.411939 11.283494 11.363801 10.629302 9.742865 29 C 9.477750 10.283341 10.248883 9.443448 8.601600 30 C 8.155307 9.017390 9.050005 8.263770 7.352769 31 C 11.770286 12.594212 12.613941 11.859185 11.025962 32 H 4.731194 4.850044 5.042319 5.004920 4.808881 33 H 4.039577 5.145249 6.067107 6.026330 5.069477 34 H 1.079248 2.126262 3.392055 3.885771 3.388206 35 H 3.385541 2.128401 1.085883 2.171821 3.362310 36 H 3.945589 4.852955 4.840270 3.897498 2.684632 37 H 7.274154 8.476017 9.149380 8.786488 7.660688 38 H 8.989415 10.094995 10.572068 10.065274 8.992091 39 H 11.050463 12.049374 12.359725 11.761603 10.778450 40 H 9.894739 10.601959 10.428212 9.558305 8.810085 41 H 7.493823 8.285847 8.204928 7.345664 6.476373 42 H 4.063054 5.007826 5.092711 4.186819 2.943243 43 H 4.397306 5.621206 6.099664 5.468787 4.168625 21 22 23 24 25 21 C 0.000000 22 C 1.377553 0.000000 23 C 3.777665 2.415275 0.000000 24 C 3.517156 2.218624 1.402253 0.000000 25 C 4.793734 3.598322 2.550368 1.467683 0.000000 26 C 6.005491 4.716692 3.012063 2.499998 1.397128 27 C 7.201601 5.971636 4.393300 3.765575 2.413407 28 C 7.395690 6.315601 5.203433 4.251085 2.783621 29 C 6.456636 5.537563 4.959024 3.745836 2.413914 30 C 5.093821 4.157132 3.787367 2.470968 1.398058 31 C 8.774207 7.728091 6.606052 5.679058 4.211617 32 H 6.501382 7.734018 9.815460 9.942366 11.275067 33 H 4.636383 5.298394 6.682536 7.276718 8.726034 34 H 3.875447 4.592428 6.229689 6.572681 7.939220 35 H 6.004954 7.067708 9.153433 8.896373 9.933530 36 H 1.080675 2.083818 4.443761 3.856339 4.913845 37 H 4.820962 3.474602 1.077398 2.231037 2.932442 38 H 6.184094 4.827355 2.704548 2.735990 2.159281 39 H 8.132580 6.856473 5.044714 4.638732 3.393397 40 H 6.938021 6.178694 5.901254 4.611052 3.394567 41 H 4.466977 3.770539 4.059618 2.659473 2.142346 42 H 2.686035 3.871235 6.061006 5.878083 7.073491 43 H 2.816727 3.536502 5.248080 5.446519 6.768613 26 27 28 29 30 26 C 0.000000 27 C 1.382325 0.000000 28 C 2.403292 1.397391 0.000000 29 C 2.785855 2.423991 1.398175 0.000000 30 C 2.412891 2.784847 2.402549 1.381264 0.000000 31 C 3.707899 2.444895 1.427996 2.446591 3.707827 32 H 12.427423 13.666465 13.859511 12.842109 11.520021 33 H 9.588169 10.938868 11.485184 10.783612 9.412484 34 H 8.938408 10.216439 10.594521 9.773734 8.432141 35 H 11.177070 12.203299 12.117120 10.985071 9.839798 36 H 6.235240 7.305663 7.295084 6.208304 4.911711 37 H 2.874539 4.204439 5.249110 5.289799 4.304045 38 H 1.080194 2.124263 3.375786 3.865956 3.398815 39 H 2.141063 1.079821 2.151256 3.401538 3.864651 40 H 3.865835 3.401335 2.151724 1.080000 2.141076 41 H 3.387328 3.864449 3.385518 2.139726 1.079679 42 H 8.265702 9.416215 9.532904 8.524803 7.239880 43 H 7.763428 9.018209 9.387793 8.589687 7.264592 31 32 33 34 35 31 C 0.000000 32 H 15.213095 0.000000 33 H 12.904878 4.154319 0.000000 34 H 11.979310 5.012782 3.576017 0.000000 35 H 13.324644 5.632189 7.024448 4.248862 0.000000 36 H 8.611340 6.650116 5.403234 4.510064 5.824159 37 H 6.579117 10.673078 7.306742 6.976377 10.078623 38 H 4.567147 12.446633 9.323596 8.848798 11.450641 39 H 2.665224 14.560683 11.661447 11.025136 13.167112 40 H 2.667098 13.166254 11.403664 10.290448 11.106666 41 H 4.583314 10.755763 8.970602 7.884549 8.980726 42 H 10.856126 4.578236 3.826860 4.527499 6.126688 43 H 10.763940 5.144626 2.779807 4.439573 7.175770 36 37 38 39 40 36 H 0.000000 37 H 5.518290 0.000000 38 H 6.585214 2.203290 0.000000 39 H 8.302249 4.645292 2.446587 0.000000 40 H 6.533193 6.311174 4.945902 4.291916 0.000000 41 H 4.106987 4.785739 4.288185 4.944266 2.472564 42 H 2.670662 7.030716 8.427968 10.341769 8.869011 43 H 3.373232 6.068596 7.707466 9.830855 9.127518 41 42 43 41 H 0.000000 42 H 6.511021 0.000000 43 H 6.760325 1.779628 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3352765 0.0584667 0.0556616 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2389051113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.2037145297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001356 -0.000595 0.000141 Rot= 1.000000 0.000008 -0.000016 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3284 1778. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2960 850. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508920 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000039711 -0.000011913 0.000017567 2 9 0.000002354 -0.000007193 -0.000028002 3 9 -0.000033131 -0.000022169 -0.000029009 4 8 0.000025012 -0.000024539 -0.000060777 5 1 -0.000011523 -0.000001910 -0.000009569 6 7 -0.000017717 -0.000000576 -0.000015125 7 7 -0.000019482 0.000010454 -0.000021451 8 7 0.000055985 -0.000024484 -0.000012054 9 7 -0.000010900 0.000045585 -0.000000986 10 7 -0.000024514 -0.000006467 -0.000010199 11 6 0.000006573 0.000026401 0.000005397 12 6 -0.000027920 -0.000005921 0.000046428 13 6 -0.000008093 0.000018712 -0.000005852 14 6 -0.000112233 0.000000495 0.000076240 15 6 0.000025468 0.000016190 -0.000047011 16 6 0.000009834 -0.000012992 -0.000017608 17 6 -0.000022565 0.000033214 0.000038326 18 6 -0.000025739 0.000006273 -0.000008323 19 6 -0.000012678 -0.000054101 -0.000019050 20 6 0.000085786 0.000048723 0.000078276 21 6 0.000046426 0.000012458 -0.000033401 22 6 0.000038406 -0.000055208 0.000041020 23 6 0.000043238 -0.000003266 -0.000002788 24 6 -0.000030817 0.000002656 0.000007736 25 6 0.000008591 0.000015536 -0.000013819 26 6 0.000000453 -0.000001674 -0.000007200 27 6 -0.000000899 0.000009110 -0.000003805 28 6 -0.000017565 -0.000016497 -0.000025579 29 6 -0.000003113 0.000003820 0.000009658 30 6 0.000015151 -0.000009007 -0.000003279 31 6 0.000056533 0.000015794 0.000031316 32 1 0.000003520 -0.000000241 -0.000004783 33 1 0.000003719 -0.000011657 0.000007135 34 1 -0.000007399 -0.000002232 0.000009688 35 1 0.000000444 0.000008976 -0.000008532 36 1 -0.000013969 0.000007638 0.000017972 37 1 0.000003472 -0.000010549 -0.000002098 38 1 -0.000002024 -0.000007960 -0.000002736 39 1 0.000001359 -0.000005365 0.000000515 40 1 0.000003167 0.000002327 0.000000435 41 1 0.000001841 0.000004296 0.000002343 42 1 0.000005666 0.000017144 0.000011433 43 1 -0.000001007 -0.000009882 -0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112233 RMS 0.000026346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095992 RMS 0.000018528 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= -9.88D-07 DEPred=-9.77D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.28D-03 DXMaxT set to 1.51D-01 ITU= 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00329 0.00516 0.00990 0.01199 0.01231 Eigenvalues --- 0.01344 0.01477 0.01620 0.01678 0.01797 Eigenvalues --- 0.01842 0.01872 0.01921 0.02082 0.02121 Eigenvalues --- 0.02123 0.02131 0.02177 0.02184 0.02196 Eigenvalues --- 0.02197 0.02225 0.02226 0.02243 0.02256 Eigenvalues --- 0.02259 0.02269 0.02290 0.02310 0.02354 Eigenvalues --- 0.02388 0.02507 0.02534 0.02554 0.03391 Eigenvalues --- 0.03963 0.05296 0.05513 0.06361 0.07354 Eigenvalues --- 0.08324 0.08370 0.09227 0.11867 0.12724 Eigenvalues --- 0.15882 0.15929 0.15994 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16015 0.16055 0.16076 Eigenvalues --- 0.16142 0.17618 0.19162 0.22001 0.22058 Eigenvalues --- 0.22981 0.23090 0.23366 0.23556 0.23648 Eigenvalues --- 0.23748 0.24007 0.24631 0.24912 0.24971 Eigenvalues --- 0.25015 0.25081 0.25432 0.25860 0.26389 Eigenvalues --- 0.26959 0.28298 0.28830 0.33141 0.34678 Eigenvalues --- 0.34872 0.35445 0.35472 0.35608 0.35793 Eigenvalues --- 0.35874 0.35891 0.35944 0.35996 0.36054 Eigenvalues --- 0.36286 0.36306 0.36535 0.37219 0.38597 Eigenvalues --- 0.40557 0.41327 0.42146 0.42355 0.42942 Eigenvalues --- 0.43366 0.44271 0.45055 0.46105 0.46203 Eigenvalues --- 0.46942 0.47146 0.47260 0.47305 0.48798 Eigenvalues --- 0.49045 0.50312 0.52164 0.52462 0.53075 Eigenvalues --- 0.54072 0.54198 0.54701 0.56493 0.57103 Eigenvalues --- 0.60511 0.66929 1.28781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-7.04529189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42884 -0.17124 -0.20984 -0.03629 -0.00387 RFO-DIIS coefs: -0.00760 Iteration 1 RMS(Cart)= 0.00211023 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 0.00001 0.00001 0.00001 0.00002 3.33894 R2 3.17218 -0.00001 -0.00020 0.00010 -0.00009 3.17209 R3 2.54786 0.00002 0.00002 -0.00001 0.00001 2.54788 R4 2.60016 -0.00005 0.00019 -0.00026 -0.00007 2.60009 R5 1.82353 0.00001 -0.00006 0.00003 -0.00002 1.82350 R6 2.66067 0.00003 0.00022 -0.00001 0.00021 2.66089 R7 2.56483 0.00002 0.00002 0.00004 0.00006 2.56489 R8 2.48993 0.00002 0.00004 0.00001 0.00005 2.48998 R9 2.55371 0.00002 0.00001 0.00003 0.00005 2.55376 R10 2.48889 -0.00001 -0.00001 -0.00002 -0.00003 2.48886 R11 2.54000 -0.00002 -0.00002 -0.00002 -0.00004 2.53996 R12 2.71930 -0.00001 0.00004 -0.00003 0.00001 2.71931 R13 2.53200 0.00000 0.00009 -0.00006 0.00003 2.53203 R14 2.52076 -0.00001 -0.00006 0.00006 -0.00001 2.52076 R15 2.19010 -0.00000 0.00001 -0.00001 0.00001 2.19011 R16 2.03579 0.00000 0.00000 0.00001 0.00001 2.03580 R17 2.03321 0.00001 -0.00002 0.00004 0.00002 2.03322 R18 2.92076 0.00002 0.00012 0.00004 0.00015 2.92092 R19 2.04696 0.00002 0.00000 0.00004 0.00004 2.04701 R20 2.05599 0.00000 -0.00002 0.00002 -0.00001 2.05598 R21 2.94137 0.00001 -0.00044 0.00030 -0.00014 2.94123 R22 2.78142 0.00000 0.00010 -0.00010 0.00001 2.78143 R23 2.63461 0.00002 -0.00009 0.00007 -0.00002 2.63459 R24 2.62784 -0.00000 0.00002 0.00003 0.00005 2.62790 R25 2.61309 0.00002 0.00004 0.00002 0.00006 2.61315 R26 2.03948 0.00000 0.00001 0.00001 0.00001 2.03950 R27 2.63103 -0.00002 -0.00004 -0.00000 -0.00004 2.63099 R28 2.61435 0.00000 0.00012 -0.00012 -0.00001 2.61434 R29 2.05202 0.00001 -0.00000 0.00001 0.00001 2.05203 R30 2.58005 0.00002 -0.00004 0.00001 -0.00004 2.58001 R31 2.60320 0.00003 -0.00015 0.00013 -0.00002 2.60318 R32 2.04218 0.00001 -0.00002 0.00003 0.00000 2.04218 R33 2.64987 0.00002 0.00011 -0.00006 0.00005 2.64992 R34 2.03599 0.00001 0.00000 0.00001 0.00002 2.03601 R35 2.77352 -0.00003 0.00001 -0.00007 -0.00006 2.77346 R36 2.64019 -0.00001 -0.00000 -0.00001 -0.00002 2.64017 R37 2.64195 -0.00000 -0.00001 -0.00001 -0.00002 2.64193 R38 2.61221 -0.00000 0.00004 -0.00002 0.00003 2.61224 R39 2.04127 0.00001 -0.00003 0.00003 -0.00000 2.04127 R40 2.64069 -0.00000 -0.00001 0.00000 -0.00001 2.64067 R41 2.04057 0.00000 -0.00002 0.00002 -0.00001 2.04056 R42 2.64217 -0.00000 0.00002 -0.00001 0.00000 2.64217 R43 2.69852 0.00001 -0.00003 0.00004 0.00001 2.69853 R44 2.61021 0.00000 -0.00000 0.00001 0.00001 2.61022 R45 2.04090 0.00000 -0.00002 0.00001 -0.00001 2.04089 R46 2.04030 0.00000 -0.00001 0.00001 0.00000 2.04030 A1 1.55290 -0.00001 0.00003 -0.00006 -0.00003 1.55287 A2 1.90651 0.00000 -0.00014 0.00003 -0.00011 1.90640 A3 1.78879 0.00001 0.00004 0.00002 0.00006 1.78885 A4 1.78501 -0.00001 0.00013 -0.00007 0.00006 1.78507 A5 1.91579 0.00002 -0.00009 0.00009 0.00001 1.91579 A6 2.10673 0.00002 -0.00002 0.00002 0.00000 2.10673 A7 2.25399 -0.00004 0.00009 -0.00019 -0.00009 2.25389 A8 1.95736 -0.00001 0.00008 -0.00010 -0.00002 1.95733 A9 2.01047 -0.00001 -0.00011 0.00003 -0.00008 2.01039 A10 2.15088 0.00000 0.00003 -0.00002 0.00001 2.15089 A11 2.12181 0.00000 0.00008 -0.00000 0.00007 2.12188 A12 1.92459 -0.00002 0.00003 -0.00007 -0.00004 1.92455 A13 2.21949 0.00001 0.00002 0.00003 0.00005 2.21954 A14 2.13910 0.00001 -0.00005 0.00004 -0.00001 2.13909 A15 1.93055 -0.00001 -0.00005 -0.00002 -0.00007 1.93048 A16 1.87845 0.00002 -0.00011 0.00019 0.00008 1.87853 A17 1.91762 -0.00001 0.00012 -0.00020 -0.00008 1.91754 A18 1.92791 0.00000 -0.00007 0.00013 0.00005 1.92796 A19 1.88799 0.00000 0.00017 -0.00011 0.00006 1.88804 A20 1.92162 -0.00000 -0.00006 0.00002 -0.00005 1.92157 A21 1.83181 -0.00000 -0.00000 -0.00019 -0.00019 1.83163 A22 1.95156 -0.00003 0.00010 -0.00018 -0.00008 1.95148 A23 1.95713 0.00005 -0.00067 0.00059 -0.00008 1.95705 A24 1.91982 -0.00001 -0.00013 -0.00013 -0.00026 1.91956 A25 1.95275 -0.00006 -0.00009 -0.00022 -0.00031 1.95244 A26 1.85271 0.00004 0.00077 0.00011 0.00088 1.85359 A27 2.09275 -0.00001 0.00009 -0.00016 -0.00008 2.09267 A28 2.12395 -0.00000 0.00004 0.00008 0.00012 2.12407 A29 2.06333 0.00001 -0.00014 0.00010 -0.00004 2.06329 A30 2.06625 0.00001 0.00005 0.00009 0.00014 2.06639 A31 2.13946 -0.00001 -0.00010 -0.00006 -0.00016 2.13929 A32 2.07582 0.00000 0.00006 -0.00003 0.00003 2.07585 A33 2.06222 0.00000 -0.00005 0.00006 0.00001 2.06223 A34 2.08891 -0.00000 0.00009 -0.00000 0.00009 2.08900 A35 2.13100 -0.00000 -0.00005 -0.00003 -0.00007 2.13092 A36 2.08360 -0.00002 0.00013 -0.00025 -0.00012 2.08348 A37 2.05685 0.00001 -0.00012 0.00017 0.00005 2.05690 A38 2.14173 0.00001 -0.00000 0.00009 0.00009 2.14182 A39 2.06069 0.00005 -0.00028 0.00053 0.00026 2.06094 A40 2.03672 0.00002 -0.00014 0.00031 0.00017 2.03689 A41 2.08863 0.00002 -0.00012 0.00013 0.00001 2.08864 A42 2.15685 -0.00005 0.00026 -0.00044 -0.00018 2.15668 A43 2.22655 0.00010 -0.00023 0.00037 0.00014 2.22670 A44 2.04258 -0.00003 0.00013 -0.00003 0.00009 2.04267 A45 2.01399 -0.00007 0.00010 -0.00033 -0.00023 2.01376 A46 1.96804 0.00001 -0.00008 0.00011 0.00003 1.96806 A47 2.19296 0.00008 0.00001 0.00021 0.00021 2.19317 A48 2.12084 -0.00009 0.00008 -0.00031 -0.00023 2.12061 A49 1.95244 0.00000 0.00008 -0.00002 0.00006 1.95251 A50 2.10082 -0.00001 -0.00003 -0.00006 -0.00009 2.10073 A51 2.22990 0.00001 -0.00005 0.00008 0.00002 2.22992 A52 1.99401 0.00001 -0.00011 0.00007 -0.00004 1.99398 A53 2.10061 -0.00002 0.00006 -0.00013 -0.00007 2.10054 A54 2.18852 0.00001 0.00005 0.00006 0.00010 2.18862 A55 2.12090 -0.00002 0.00005 -0.00007 -0.00002 2.12088 A56 2.07902 0.00001 -0.00005 0.00005 0.00000 2.07902 A57 2.08327 0.00001 -0.00000 0.00002 0.00002 2.08329 A58 2.10353 -0.00001 -0.00001 -0.00001 -0.00002 2.10350 A59 2.10766 0.00000 0.00004 -0.00002 0.00003 2.10769 A60 2.07199 0.00000 -0.00004 0.00003 -0.00001 2.07198 A61 2.08862 0.00000 -0.00001 0.00001 0.00000 2.08862 A62 2.10007 -0.00000 -0.00000 -0.00002 -0.00002 2.10005 A63 2.09449 0.00000 0.00001 0.00001 0.00002 2.09451 A64 2.09864 0.00000 0.00002 0.00000 0.00002 2.09865 A65 2.09155 0.00000 -0.00001 0.00001 -0.00000 2.09155 A66 2.09299 -0.00001 -0.00000 -0.00001 -0.00001 2.09298 A67 2.08789 -0.00001 -0.00002 -0.00001 -0.00003 2.08787 A68 2.09386 0.00000 0.00002 0.00001 0.00002 2.09388 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10144 A70 2.10442 -0.00000 0.00002 -0.00001 0.00001 2.10443 A71 2.07913 0.00001 0.00001 0.00002 0.00003 2.07916 A72 2.09963 -0.00000 -0.00003 -0.00001 -0.00004 2.09960 A73 3.14178 -0.00000 -0.00018 0.00009 -0.00009 3.14169 A74 3.14210 -0.00005 0.00036 -0.00273 -0.00237 3.13973 D1 -0.00508 -0.00001 0.00003 -0.00026 -0.00023 -0.00531 D2 3.08112 -0.00001 0.00021 -0.00018 0.00003 3.08115 D3 0.00111 0.00002 -0.00007 0.00031 0.00024 0.00135 D4 3.13568 0.00001 0.00002 0.00013 0.00015 3.13584 D5 -2.84761 -0.00000 0.00150 -0.00042 0.00108 -2.84653 D6 -0.76679 -0.00002 0.00139 -0.00078 0.00061 -0.76618 D7 1.31188 0.00004 0.00199 -0.00036 0.00163 1.31351 D8 0.00338 -0.00001 0.00030 -0.00048 -0.00018 0.00319 D9 3.13713 -0.00000 0.00003 -0.00014 -0.00011 3.13702 D10 -0.01140 0.00000 -0.00018 0.00022 0.00004 -0.01136 D11 3.13300 0.00000 -0.00003 0.00016 0.00013 3.13314 D12 -0.01266 -0.00001 0.00015 -0.00035 -0.00020 -0.01286 D13 -3.04115 0.00001 0.00026 0.00028 0.00053 -3.04062 D14 0.00574 0.00001 -0.00028 0.00052 0.00024 0.00598 D15 -3.12816 0.00000 -0.00002 0.00019 0.00017 -3.12799 D16 0.01593 0.00000 0.00002 0.00008 0.00010 0.01603 D17 -3.12831 0.00000 -0.00012 0.00014 0.00001 -3.12830 D18 3.03208 -0.00001 -0.00011 -0.00060 -0.00070 3.03138 D19 -0.11217 -0.00001 -0.00025 -0.00054 -0.00079 -0.11296 D20 1.75865 0.00000 -0.00050 -0.00011 -0.00061 1.75805 D21 -0.34894 -0.00001 -0.00031 -0.00037 -0.00068 -0.34962 D22 -2.44134 -0.00001 -0.00024 -0.00039 -0.00063 -2.44197 D23 -1.24556 0.00001 -0.00036 0.00063 0.00027 -1.24529 D24 2.93003 0.00001 -0.00017 0.00037 0.00020 2.93024 D25 0.83763 0.00000 -0.00009 0.00035 0.00025 0.83789 D26 0.00778 0.00001 0.00003 0.00013 0.00016 0.00794 D27 -3.08101 0.00000 -0.00014 0.00004 -0.00010 -3.08112 D28 -0.00703 0.00000 -0.00008 0.00011 0.00002 -0.00701 D29 -3.13831 -0.00000 -0.00010 -0.00009 -0.00019 -3.13850 D30 1.21253 -0.00003 0.00053 -0.00052 0.00001 1.21254 D31 -0.88943 0.00000 0.00048 -0.00013 0.00035 -0.88908 D32 -2.94410 -0.00000 -0.00034 -0.00005 -0.00039 -2.94448 D33 -2.99275 -0.00002 0.00031 -0.00021 0.00010 -2.99265 D34 1.18847 0.00001 0.00026 0.00017 0.00044 1.18891 D35 -0.86619 0.00001 -0.00056 0.00026 -0.00030 -0.86649 D36 -0.88845 -0.00002 0.00030 -0.00019 0.00011 -0.88834 D37 -2.99042 0.00002 0.00025 0.00020 0.00045 -2.98997 D38 1.23810 0.00001 -0.00057 0.00028 -0.00029 1.23781 D39 -0.06765 0.00003 -0.00078 0.00030 -0.00048 -0.06813 D40 -3.12230 0.00003 -0.00058 0.00010 -0.00047 -3.12277 D41 1.96040 0.00001 -0.00080 -0.00012 -0.00092 1.95947 D42 -1.09425 0.00001 -0.00060 -0.00032 -0.00091 -1.09517 D43 -2.20708 -0.00004 -0.00052 -0.00039 -0.00091 -2.20799 D44 1.02146 -0.00004 -0.00032 -0.00059 -0.00090 1.02056 D45 0.09964 0.00000 0.00062 0.00043 0.00105 0.10069 D46 -3.02943 -0.00000 0.00034 0.00012 0.00047 -3.02896 D47 -1.95324 0.00001 0.00113 0.00043 0.00155 -1.95169 D48 1.20087 0.00000 0.00085 0.00012 0.00097 1.20184 D49 2.23553 0.00003 0.00085 0.00064 0.00149 2.23702 D50 -0.89354 0.00002 0.00057 0.00033 0.00090 -0.89264 D51 -3.08619 -0.00000 -0.00001 -0.00018 -0.00019 -3.08638 D52 -0.00712 -0.00000 0.00014 -0.00009 0.00005 -0.00707 D53 -0.02855 -0.00000 -0.00020 0.00001 -0.00019 -0.02874 D54 3.05053 0.00000 -0.00005 0.00010 0.00005 3.05058 D55 0.04264 0.00000 0.00003 0.00004 0.00006 0.04270 D56 3.13643 -0.00000 0.00015 0.00008 0.00023 3.13666 D57 -3.01343 0.00000 0.00022 -0.00015 0.00007 -3.01335 D58 0.08037 -0.00000 0.00034 -0.00010 0.00024 0.08060 D59 3.13661 -0.00001 0.00014 -0.00061 -0.00048 3.13613 D60 -0.05461 0.00000 0.00010 -0.00001 0.00009 -0.05451 D61 0.05521 -0.00002 -0.00000 -0.00070 -0.00070 0.05451 D62 -3.13601 -0.00000 -0.00004 -0.00009 -0.00013 -3.13614 D63 -3.10163 0.00001 -0.00013 0.00065 0.00053 -3.10111 D64 0.08674 0.00001 -0.00024 0.00043 0.00019 0.08693 D65 0.09032 -0.00000 -0.00009 0.00003 -0.00005 0.09027 D66 -3.00449 -0.00001 -0.00020 -0.00019 -0.00039 -3.00488 D67 -0.03941 -0.00000 0.00019 -0.00010 0.00009 -0.03932 D68 3.05302 0.00001 0.00031 0.00014 0.00044 3.05346 D69 3.04693 0.00000 -0.00021 0.00019 -0.00002 3.04691 D70 -0.04552 0.00000 -0.00033 0.00014 -0.00019 -0.04571 D71 0.08943 -0.00001 -0.00111 -0.00013 -0.00123 0.08819 D72 -3.11209 -0.00000 -0.00092 -0.00003 -0.00094 -3.11303 D73 -3.06451 -0.00000 -0.00084 0.00018 -0.00066 -3.06517 D74 0.01716 0.00000 -0.00065 0.00028 -0.00037 0.01679 D75 0.00310 -0.00001 0.00011 -0.00031 -0.00021 0.00289 D76 3.13377 -0.00001 0.00012 -0.00010 0.00002 3.13379 D77 -3.13084 -0.00000 0.00000 -0.00012 -0.00011 -3.13095 D78 -0.00017 0.00000 0.00001 0.00010 0.00011 -0.00006 D79 -3.07261 -0.00001 -0.00122 -0.00046 -0.00167 -3.07428 D80 0.06967 -0.00001 -0.00121 -0.00045 -0.00166 0.06801 D81 0.08052 -0.00002 -0.00123 -0.00068 -0.00191 0.07861 D82 -3.06038 -0.00002 -0.00122 -0.00068 -0.00190 -3.06228 D83 -3.13843 -0.00000 -0.00000 -0.00000 -0.00000 -3.13843 D84 0.00893 -0.00000 -0.00010 -0.00005 -0.00015 0.00878 D85 0.00248 -0.00000 -0.00001 -0.00001 -0.00002 0.00246 D86 -3.13335 -0.00000 -0.00011 -0.00006 -0.00017 -3.13352 D87 3.13862 0.00000 -0.00001 0.00001 0.00001 3.13863 D88 -0.00143 -0.00000 0.00001 -0.00002 -0.00001 -0.00144 D89 -0.00230 0.00000 0.00000 0.00002 0.00002 -0.00228 D90 3.14084 -0.00000 0.00002 -0.00001 0.00001 3.14084 D91 -0.00083 -0.00000 0.00001 -0.00003 -0.00002 -0.00085 D92 -3.14073 -0.00000 -0.00003 0.00001 -0.00002 -3.14075 D93 3.13512 0.00000 0.00011 0.00001 0.00012 3.13524 D94 -0.00479 0.00000 0.00007 0.00005 0.00012 -0.00466 D95 -0.00103 0.00000 -0.00001 0.00007 0.00006 -0.00097 D96 3.14104 0.00000 -0.00003 0.00013 0.00011 3.14115 D97 3.13888 0.00000 0.00003 0.00003 0.00006 3.13894 D98 -0.00223 0.00000 0.00001 0.00009 0.00011 -0.00213 D99 0.00121 -0.00000 0.00000 -0.00006 -0.00006 0.00115 D100 -3.14127 -0.00000 0.00002 -0.00001 0.00001 -3.14127 D101 -3.14086 -0.00000 0.00002 -0.00012 -0.00010 -3.14097 D102 -0.00016 -0.00000 0.00004 -0.00007 -0.00004 -0.00020 D103 0.00047 0.00000 0.00000 0.00001 0.00002 0.00048 D104 3.14050 0.00000 -0.00001 0.00004 0.00003 3.14053 D105 -3.14023 -0.00000 -0.00002 -0.00004 -0.00005 -3.14028 D106 -0.00020 -0.00000 -0.00003 -0.00001 -0.00003 -0.00023 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.009517 0.000006 NO RMS Displacement 0.002110 0.000004 NO Predicted change in Energy=-3.502768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229896 5.342029 7.761380 2 9 0 -0.201429 7.367303 1.426075 3 9 0 3.005170 10.099643 4.847669 4 8 0 2.761405 5.897289 5.090005 5 1 0 1.817743 5.708414 5.019527 6 7 0 4.871993 6.226266 1.525338 7 7 0 4.821458 8.232102 2.560911 8 7 0 4.705548 7.228600 3.458579 9 7 0 1.905254 7.715461 8.766650 10 7 0 -0.138942 9.173432 15.921769 11 6 0 4.922370 7.578661 1.421857 12 6 0 4.725955 6.044866 2.822236 13 6 0 4.444938 7.509841 4.845555 14 6 0 2.950577 7.290088 5.173775 15 6 0 2.062957 8.056818 4.150676 16 6 0 1.277146 7.347426 3.243509 17 6 0 0.551853 8.058460 2.305122 18 6 0 0.534888 9.450442 2.282933 19 6 0 1.346779 10.152990 3.155400 20 6 0 2.103688 9.442606 4.042218 21 6 0 2.597376 7.818786 6.501224 22 6 0 2.235395 7.103355 7.621380 23 6 0 1.787935 5.501683 9.372859 24 6 0 1.658907 6.846580 9.748344 25 6 0 1.276452 7.323834 11.082495 26 6 0 1.090327 6.440292 12.148635 27 6 0 0.726439 6.911990 13.396012 28 6 0 0.544686 8.283744 13.590793 29 6 0 0.730656 9.176300 12.530765 30 6 0 1.094034 8.694573 11.288265 31 6 0 0.168247 8.774883 14.877753 32 1 0 5.043261 8.095006 0.484125 33 1 0 4.635163 5.106781 3.341263 34 1 0 1.258031 6.268843 3.210549 35 1 0 -0.156415 9.938579 1.602509 36 1 0 2.609870 8.892676 6.621507 37 1 0 1.632102 4.628134 9.983954 38 1 0 1.232493 5.377642 12.016803 39 1 0 0.584187 6.226318 14.217977 40 1 0 0.589296 10.235643 12.686322 41 1 0 1.239552 9.373994 10.461876 42 1 0 4.725706 8.539681 5.029900 43 1 0 5.032057 6.843951 5.474504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081607 0.000000 3 F 5.632554 5.427270 0.000000 4 O 2.779759 4.935961 4.216388 0.000000 5 H 2.796760 4.443182 4.552188 0.964955 0.000000 6 N 6.830138 5.201099 5.433779 4.155679 4.669687 7 N 6.489499 5.221602 3.466392 4.011420 4.629914 8 N 5.310565 5.313071 3.614380 2.865944 3.617588 9 N 2.597910 7.644826 4.717261 4.190043 4.251684 10 N 9.321104 14.607914 11.548983 11.682133 11.605767 11 C 7.241650 5.128158 4.665533 4.577346 5.106835 12 C 5.578480 5.289349 4.848164 3.004000 3.660463 13 C 4.255333 5.770778 2.963108 2.344007 3.190229 14 C 3.318134 4.897587 2.828944 1.408081 1.951614 15 C 4.520524 3.609200 2.355143 2.456366 2.515956 16 C 5.033936 2.342998 3.624100 2.777674 2.476459 17 C 6.321834 1.348278 4.080409 4.160332 3.806993 18 C 7.054466 2.369775 3.619617 5.045981 4.810138 19 C 6.718653 3.625957 2.369996 4.884143 4.842626 20 C 5.537403 4.057666 1.375907 3.754960 3.870541 21 C 2.803099 5.813285 2.846550 2.389685 2.693868 22 C 1.766891 6.662550 4.154969 2.852918 2.981598 23 C 1.678595 8.401754 6.565077 4.409873 4.358339 24 C 2.556898 8.543545 6.034191 4.880243 4.866452 25 C 3.983267 9.768954 7.040358 6.336407 6.297790 26 C 4.663990 10.839800 8.388181 7.274036 7.203399 27 C 6.039390 12.014476 9.403612 8.611646 8.532587 28 C 6.743565 12.221984 9.262488 9.103427 9.039889 29 C 6.300507 11.289614 8.065726 8.380976 8.344260 30 C 4.996864 10.035071 6.863523 7.001667 6.981259 31 C 8.165638 13.530172 10.507412 10.526396 10.455079 32 H 8.273593 5.378065 5.216598 5.590256 6.055548 33 H 5.037667 5.671906 5.463956 2.682158 3.334125 34 H 4.744847 2.553622 4.517487 2.435270 1.974781 35 H 8.047015 2.577715 4.533501 6.083447 5.785120 36 H 3.748438 6.101039 2.181636 3.367611 3.651483 37 H 2.409738 9.170723 7.629164 5.180425 5.083994 38 H 4.370893 10.870989 8.765624 7.112533 7.029495 39 H 6.721456 12.866693 10.424321 9.389803 9.295233 40 H 7.134009 11.646707 8.203623 9.013512 8.988027 41 H 4.952797 9.367439 5.929864 6.577272 6.587104 42 H 4.890300 6.216002 2.329577 3.293073 4.058624 43 H 3.916335 6.637247 3.885965 2.489954 3.439224 6 7 8 9 10 6 N 0.000000 7 N 2.257951 0.000000 8 N 2.183986 1.351392 0.000000 9 N 7.965917 6.876217 6.021154 0.000000 10 N 15.525865 14.283004 13.512311 7.582885 0.000000 11 C 1.357283 1.317047 2.077929 7.941516 15.440454 12 C 1.317640 2.204861 1.344089 6.788468 14.319669 13 C 3.585217 2.425495 1.438999 4.676244 12.102149 14 C 4.258480 3.348828 2.454710 3.765951 11.340700 15 C 4.258404 3.188637 2.854511 4.631264 12.027211 16 C 4.139087 3.716281 3.437196 5.570912 12.887121 17 C 4.756954 4.280784 4.390024 6.610650 13.679673 18 C 5.457081 4.465009 4.869612 6.850302 13.658280 19 C 5.522988 4.014552 4.463777 6.143254 12.889805 20 C 4.933867 3.323533 3.465853 5.034149 12.092376 21 C 5.698196 4.543505 3.748386 2.371047 9.902988 22 C 6.699452 5.793974 4.842133 1.339892 8.878015 23 C 8.462861 7.941038 6.817141 2.298274 7.751310 24 C 8.850229 7.973744 6.999222 1.333928 6.837958 25 C 10.269948 9.274126 8.360136 2.431441 5.370561 26 C 11.278353 10.443006 9.445016 3.705130 4.818474 27 C 12.592408 11.658100 10.709161 4.844189 3.498921 28 C 12.982064 11.830120 11.003993 5.044447 2.586956 29 C 12.123234 10.817770 10.094447 4.205032 3.500731 30 C 10.755476 9.501278 8.746205 2.824054 4.818599 31 C 14.384285 13.177692 12.384491 6.440896 1.158955 32 H 2.146076 2.093091 3.116422 8.865176 16.319898 33 H 2.146374 3.226653 2.126225 6.610025 14.056986 34 H 3.987790 4.120003 3.587202 5.777703 13.113477 35 H 6.250769 5.348815 5.867509 7.779309 14.339699 36 H 6.180443 4.670751 4.143082 2.546362 9.702045 37 H 9.197777 8.846589 7.667399 3.329869 7.684658 38 H 11.137188 10.509163 9.419732 4.059742 5.615836 39 H 13.397327 12.564426 11.565242 5.803424 3.480129 40 H 12.608893 11.155686 10.542158 4.842200 3.482347 41 H 10.147144 8.749812 8.103210 2.463267 5.634794 42 H 4.201814 2.489915 2.046556 4.753692 11.945679 43 H 4.000384 3.234245 2.078105 4.623273 11.887433 11 12 13 14 15 11 C 0.000000 12 C 2.086184 0.000000 13 C 3.457511 2.513751 0.000000 14 C 4.248310 3.198794 1.545683 0.000000 15 C 3.981373 3.592250 2.540841 1.556430 0.000000 16 C 4.081611 3.710582 3.553567 2.555306 1.394163 17 C 4.484616 4.663163 4.680908 3.817518 2.385269 18 C 4.847166 5.427138 5.061764 4.342769 2.786691 19 C 4.734680 5.329776 4.409246 3.852559 2.428461 20 C 4.276162 4.461982 3.140443 2.575068 1.390622 21 C 5.591353 4.605713 2.500034 1.471867 2.422259 22 C 6.773465 5.509544 3.571066 2.556779 3.603416 23 C 8.795280 7.199839 5.620395 4.709823 5.820270 24 C 8.973100 7.617120 5.677960 4.774075 5.741238 25 C 10.328872 9.042495 6.998095 6.141401 7.014697 26 C 11.447454 10.017778 8.107548 7.268518 8.217451 27 C 12.705537 11.338112 9.343178 8.526132 9.411331 28 C 12.951612 11.766793 9.606772 8.810326 9.564122 29 C 11.980432 10.955539 8.696863 7.912720 8.558864 30 C 10.641777 9.585690 7.358034 6.542653 7.231232 31 C 14.321095 13.174262 10.978862 10.203585 10.916763 32 H 1.077297 3.125782 4.441000 5.198080 4.725174 33 H 3.142737 1.075936 2.841440 3.311006 3.996763 34 H 4.282805 3.496776 3.790738 2.786020 2.174534 35 H 5.603205 6.362882 6.130952 5.424191 3.867789 36 H 5.840432 5.198297 2.904085 2.186388 2.665103 37 H 9.635402 7.929014 6.528355 5.653511 6.780017 38 H 11.432959 9.858475 8.142044 7.310013 8.351264 39 H 13.579004 12.126421 10.217393 9.408984 10.338667 40 H 12.358126 11.488027 9.152792 8.407753 8.931753 41 H 9.925135 9.033393 6.729979 5.935846 6.499552 42 H 3.739012 3.331349 1.083229 2.175607 2.845421 43 H 4.120167 2.786892 1.087978 2.149892 3.469744 16 17 18 19 20 16 C 0.000000 17 C 1.382820 0.000000 18 C 2.428235 1.392261 0.000000 19 C 2.807811 2.396233 1.383452 0.000000 20 C 2.389747 2.709530 2.357176 1.365285 0.000000 21 C 3.546533 4.674279 4.970929 4.266970 2.987847 22 C 4.488158 5.657662 6.074500 5.480409 4.277831 23 C 6.421573 7.616949 8.211569 7.777279 6.636739 24 C 6.535248 7.622059 7.985980 7.382187 6.284668 25 C 7.839022 8.837817 9.083208 8.417120 7.398582 26 C 8.953160 9.990154 10.329646 9.732839 8.703722 27 C 10.176748 11.151355 11.400919 10.759137 9.787456 28 C 10.415348 11.287922 11.367892 10.631785 9.744163 29 C 9.481380 10.288116 10.253367 9.446216 8.602997 30 C 8.158826 9.021944 9.054280 8.266459 7.354192 31 C 11.773823 12.598868 12.618252 11.861773 11.027265 32 H 4.728287 4.846659 5.039676 5.003497 4.808029 33 H 4.038109 5.143872 6.066276 6.025964 5.069427 34 H 1.079255 2.126315 3.392046 3.885552 3.388153 35 H 3.385565 2.128416 1.085889 2.171873 3.362475 36 H 3.946495 4.854125 4.841474 3.898421 2.685400 37 H 7.276959 8.479300 9.152280 8.788321 7.661968 38 H 8.991815 10.097862 10.574619 10.066850 8.993159 39 H 11.053326 12.052963 12.362955 11.763541 10.779585 40 H 9.898569 10.607113 10.433120 9.561333 8.811516 41 H 7.497547 8.290729 8.209597 7.348667 6.477919 42 H 4.062664 5.007698 5.092962 4.187322 2.943768 43 H 4.396611 5.620698 6.099545 5.468936 4.168909 21 22 23 24 25 21 C 0.000000 22 C 1.377542 0.000000 23 C 3.777625 2.415213 0.000000 24 C 3.517058 2.218614 1.402278 0.000000 25 C 4.793524 3.598264 2.550432 1.467652 0.000000 26 C 6.005389 4.716659 3.012072 2.499950 1.397119 27 C 7.201444 5.971595 4.393347 3.765535 2.413398 28 C 7.395384 6.315513 5.203508 4.251040 2.783606 29 C 6.456226 5.537455 4.959135 3.745812 2.413920 30 C 5.093408 4.157009 3.787456 2.470934 1.398050 31 C 8.773883 7.728004 6.606139 5.679018 4.211608 32 H 6.501086 7.733556 9.814889 9.941739 11.274263 33 H 4.636044 5.297603 6.681527 7.275692 8.724846 34 H 3.876172 4.594244 6.232447 6.575503 7.942348 35 H 6.006188 7.070081 9.156685 8.900027 9.937814 36 H 1.080677 2.083661 4.443461 3.855898 4.913216 37 H 4.820936 3.474541 1.077408 2.231083 2.932589 38 H 6.184150 4.827385 2.704504 2.735967 2.159289 39 H 8.132476 6.856440 5.044727 4.638681 3.393378 40 H 6.937509 6.178553 5.901369 4.611023 3.394566 41 H 4.466444 3.770401 4.059738 2.659475 2.142356 42 H 2.685939 3.870459 6.059804 5.876697 7.071743 43 H 2.816404 3.535207 5.246254 5.444617 6.766419 26 27 28 29 30 26 C 0.000000 27 C 1.382339 0.000000 28 C 2.403301 1.397384 0.000000 29 C 2.785879 2.423999 1.398178 0.000000 30 C 2.412888 2.784838 2.402540 1.381271 0.000000 31 C 3.707914 2.444893 1.428002 2.446588 3.707823 32 H 12.426767 13.665698 13.858482 12.840922 11.518911 33 H 9.587175 10.937773 11.483813 10.782073 9.410988 34 H 8.941303 10.219583 10.598025 9.777416 8.435672 35 H 11.180928 12.207637 12.122251 10.990667 9.845052 36 H 6.234769 7.305091 7.294294 6.207352 4.910767 37 H 2.874593 4.204565 5.249308 5.290053 4.304261 38 H 1.080193 2.124272 3.375789 3.865980 3.398819 39 H 2.141060 1.079818 2.151260 3.401548 3.864639 40 H 3.865854 3.401344 2.151737 1.079995 2.141080 41 H 3.387334 3.864441 3.385500 2.139711 1.079680 42 H 8.264370 9.414635 9.530756 8.522246 7.237414 43 H 7.761714 9.016278 9.385289 8.586776 7.261725 31 32 33 34 35 31 C 0.000000 32 H 15.211985 0.000000 33 H 12.903445 4.154428 0.000000 34 H 11.982967 5.009612 3.573862 0.000000 35 H 13.330105 5.629047 7.023443 4.248931 0.000000 36 H 8.610516 6.650197 5.403222 4.510720 5.825512 37 H 6.579336 10.672485 7.305670 6.979317 10.082075 38 H 4.567154 12.446231 9.322903 8.851271 11.453765 39 H 2.665237 14.560014 11.660475 11.028116 13.171158 40 H 2.667109 13.164868 11.401947 10.294318 11.112842 41 H 4.583296 10.754511 8.968969 7.888222 8.986426 42 H 10.853845 4.578498 3.826814 4.526755 6.126910 43 H 10.761330 5.144818 2.779569 4.438413 7.175606 36 37 38 39 40 36 H 0.000000 37 H 5.518006 0.000000 38 H 6.584972 2.203163 0.000000 39 H 8.301759 4.645349 2.446573 0.000000 40 H 6.532095 6.311450 4.945922 4.291932 0.000000 41 H 4.105834 4.785989 4.288203 4.944255 2.472536 42 H 2.671063 7.029455 8.427209 10.340434 8.866058 43 H 3.373408 6.066686 7.706388 9.829208 9.124255 41 42 43 41 H 0.000000 42 H 6.508126 0.000000 43 H 6.757077 1.779614 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354204 0.0584544 0.0556534 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2209938656 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1858010631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001118 -0.000628 0.000165 Rot= 1.000000 0.000010 0.000001 -0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2895 1244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1689 217. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508946 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011830 0.000012282 -0.000028728 2 9 -0.000013874 -0.000001190 -0.000008009 3 9 -0.000015617 -0.000041227 -0.000011988 4 8 0.000029299 0.000020196 -0.000031302 5 1 -0.000022408 -0.000007063 0.000018460 6 7 0.000006448 -0.000011293 -0.000009055 7 7 0.000008487 0.000028579 0.000006448 8 7 0.000034158 0.000015023 -0.000011079 9 7 -0.000017015 0.000020757 0.000014306 10 7 0.000061941 0.000002239 0.000002175 11 6 -0.000022827 -0.000026002 0.000031467 12 6 -0.000019847 -0.000002368 -0.000005073 13 6 0.000009923 0.000036427 -0.000015978 14 6 -0.000076630 -0.000076183 0.000060866 15 6 -0.000008004 0.000069539 -0.000034784 16 6 -0.000003180 -0.000025936 -0.000010993 17 6 0.000022870 0.000028677 0.000030921 18 6 -0.000021086 -0.000005286 -0.000016149 19 6 -0.000017295 -0.000027833 -0.000029383 20 6 0.000053446 0.000000707 0.000078014 21 6 0.000039504 0.000012064 -0.000039240 22 6 0.000024916 -0.000039038 0.000004274 23 6 0.000013926 -0.000013967 0.000027810 24 6 -0.000006534 0.000010958 -0.000014849 25 6 0.000007630 0.000002192 -0.000006451 26 6 -0.000014255 0.000004677 0.000011827 27 6 0.000012988 -0.000000706 -0.000014604 28 6 0.000053075 0.000003340 -0.000000567 29 6 0.000009850 -0.000010251 0.000002831 30 6 0.000001166 0.000008528 0.000004146 31 6 -0.000109872 -0.000006538 -0.000002895 32 1 -0.000001371 -0.000001054 0.000000794 33 1 0.000000443 -0.000006404 -0.000003302 34 1 -0.000007273 0.000004174 -0.000009904 35 1 0.000003710 0.000011505 -0.000000642 36 1 -0.000004666 0.000012713 0.000003980 37 1 0.000003517 -0.000002976 -0.000002421 38 1 -0.000003227 -0.000005369 -0.000002063 39 1 0.000002985 -0.000004380 0.000004631 40 1 0.000004566 0.000004757 0.000002649 41 1 0.000001147 0.000000229 0.000001580 42 1 -0.000002944 0.000016217 0.000003124 43 1 -0.000006241 -0.000010715 -0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109872 RMS 0.000024717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099512 RMS 0.000014690 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= -2.55D-07 DEPred=-3.50D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 6.68D-03 DXMaxT set to 1.51D-01 ITU= 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00282 0.00361 0.00956 0.01203 0.01231 Eigenvalues --- 0.01341 0.01469 0.01606 0.01674 0.01827 Eigenvalues --- 0.01843 0.01881 0.02078 0.02111 0.02118 Eigenvalues --- 0.02131 0.02141 0.02182 0.02189 0.02194 Eigenvalues --- 0.02207 0.02225 0.02228 0.02247 0.02257 Eigenvalues --- 0.02259 0.02283 0.02301 0.02347 0.02362 Eigenvalues --- 0.02506 0.02535 0.02546 0.03283 0.03958 Eigenvalues --- 0.04173 0.05375 0.05527 0.06245 0.07643 Eigenvalues --- 0.08010 0.08340 0.09267 0.11883 0.12697 Eigenvalues --- 0.15853 0.15874 0.15995 0.16000 0.16000 Eigenvalues --- 0.16005 0.16007 0.16021 0.16065 0.16108 Eigenvalues --- 0.16144 0.17049 0.18767 0.21986 0.22068 Eigenvalues --- 0.22988 0.23085 0.23534 0.23627 0.23735 Eigenvalues --- 0.23778 0.24000 0.24634 0.24970 0.25011 Eigenvalues --- 0.25044 0.25098 0.25470 0.25861 0.26331 Eigenvalues --- 0.27350 0.28236 0.29998 0.33157 0.34807 Eigenvalues --- 0.34936 0.35430 0.35454 0.35625 0.35796 Eigenvalues --- 0.35877 0.35915 0.35944 0.35996 0.36058 Eigenvalues --- 0.36296 0.36315 0.36599 0.37250 0.38609 Eigenvalues --- 0.40548 0.41332 0.42184 0.42575 0.42953 Eigenvalues --- 0.43376 0.44394 0.45144 0.46124 0.46275 Eigenvalues --- 0.47019 0.47206 0.47268 0.47551 0.49029 Eigenvalues --- 0.49429 0.50268 0.52147 0.52466 0.53204 Eigenvalues --- 0.54166 0.54330 0.54837 0.56569 0.57036 Eigenvalues --- 0.60722 0.67451 1.28843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-5.64175843D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96816 0.45709 -0.30597 -0.12791 0.00178 RFO-DIIS coefs: 0.00282 0.00403 Iteration 1 RMS(Cart)= 0.00123420 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33894 -0.00001 -0.00005 0.00002 -0.00002 3.33892 R2 3.17209 0.00002 -0.00016 0.00015 -0.00001 3.17208 R3 2.54788 0.00001 0.00005 -0.00004 0.00001 2.54789 R4 2.60009 -0.00004 0.00011 -0.00020 -0.00009 2.59999 R5 1.82350 0.00002 -0.00005 0.00005 -0.00000 1.82350 R6 2.66089 -0.00001 0.00010 -0.00001 0.00008 2.66097 R7 2.56489 -0.00000 0.00001 0.00001 0.00003 2.56492 R8 2.48998 -0.00002 0.00009 -0.00008 0.00001 2.48999 R9 2.55376 -0.00001 0.00004 -0.00003 0.00001 2.55377 R10 2.48886 0.00000 0.00000 -0.00002 -0.00002 2.48884 R11 2.53996 0.00001 -0.00006 0.00005 -0.00000 2.53995 R12 2.71931 -0.00001 0.00006 -0.00006 -0.00001 2.71931 R13 2.53203 0.00001 0.00007 -0.00006 0.00001 2.53204 R14 2.52076 -0.00001 -0.00003 0.00004 0.00001 2.52077 R15 2.19011 -0.00001 0.00001 -0.00001 0.00000 2.19011 R16 2.03580 -0.00000 0.00002 -0.00002 0.00000 2.03580 R17 2.03322 0.00000 -0.00001 0.00001 0.00001 2.03323 R18 2.92092 0.00003 0.00011 0.00000 0.00011 2.92103 R19 2.04701 0.00002 0.00000 0.00003 0.00003 2.04704 R20 2.05598 0.00000 -0.00001 0.00001 -0.00000 2.05598 R21 2.94123 0.00001 -0.00026 0.00025 -0.00001 2.94122 R22 2.78143 -0.00004 0.00003 -0.00010 -0.00007 2.78136 R23 2.63459 0.00002 -0.00006 0.00006 0.00000 2.63459 R24 2.62790 -0.00006 0.00000 -0.00002 -0.00002 2.62788 R25 2.61315 0.00000 0.00003 0.00000 0.00003 2.61318 R26 2.03950 -0.00000 0.00000 -0.00000 0.00000 2.03950 R27 2.63099 -0.00001 -0.00004 0.00003 -0.00002 2.63098 R28 2.61434 -0.00000 0.00011 -0.00014 -0.00003 2.61431 R29 2.05203 0.00000 0.00001 -0.00000 0.00000 2.05204 R30 2.58001 0.00002 0.00000 -0.00001 -0.00001 2.58000 R31 2.60318 -0.00000 -0.00008 0.00007 -0.00001 2.60317 R32 2.04218 0.00001 -0.00001 0.00002 0.00001 2.04220 R33 2.64992 0.00002 0.00008 -0.00007 0.00002 2.64994 R34 2.03601 0.00000 0.00001 -0.00000 0.00001 2.03601 R35 2.77346 -0.00000 -0.00001 -0.00001 -0.00002 2.77344 R36 2.64017 0.00000 -0.00001 0.00001 -0.00000 2.64017 R37 2.64193 0.00001 -0.00003 0.00003 -0.00000 2.64193 R38 2.61224 -0.00001 0.00005 -0.00005 0.00000 2.61224 R39 2.04127 0.00000 -0.00002 0.00002 0.00000 2.04127 R40 2.64067 -0.00000 -0.00002 0.00001 -0.00000 2.64067 R41 2.04056 0.00001 -0.00002 0.00002 0.00000 2.04056 R42 2.64217 -0.00000 0.00001 -0.00001 -0.00000 2.64217 R43 2.69853 0.00001 -0.00001 0.00002 0.00001 2.69855 R44 2.61022 -0.00000 0.00002 -0.00001 0.00000 2.61023 R45 2.04089 0.00001 -0.00002 0.00002 0.00000 2.04090 R46 2.04030 -0.00000 -0.00000 -0.00000 -0.00000 2.04030 A1 1.55287 -0.00000 0.00004 -0.00006 -0.00002 1.55285 A2 1.90640 0.00000 -0.00007 0.00004 -0.00003 1.90637 A3 1.78885 -0.00002 0.00010 -0.00012 -0.00002 1.78883 A4 1.78507 -0.00003 0.00021 -0.00024 -0.00003 1.78504 A5 1.91579 0.00002 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A24 1.91956 -0.00001 -0.00008 -0.00012 -0.00020 1.91936 A25 1.95244 -0.00004 -0.00005 -0.00022 -0.00027 1.95217 A26 1.85359 0.00001 0.00052 -0.00011 0.00041 1.85400 A27 2.09267 0.00005 -0.00000 0.00003 0.00003 2.09269 A28 2.12407 -0.00007 0.00009 -0.00015 -0.00006 2.12401 A29 2.06329 0.00002 -0.00009 0.00011 0.00002 2.06331 A30 2.06639 -0.00002 0.00004 0.00001 0.00005 2.06645 A31 2.13929 0.00002 -0.00009 0.00005 -0.00005 2.13925 A32 2.07585 -0.00000 0.00006 -0.00007 -0.00000 2.07585 A33 2.06223 -0.00000 -0.00003 0.00003 0.00000 2.06223 A34 2.08900 -0.00001 0.00007 -0.00004 0.00003 2.08903 A35 2.13092 0.00001 -0.00004 0.00002 -0.00002 2.13090 A36 2.08348 -0.00002 0.00011 -0.00022 -0.00011 2.08337 A37 2.05690 0.00002 -0.00010 0.00018 0.00007 2.05697 A38 2.14182 -0.00000 -0.00000 0.00005 0.00004 2.14186 A39 2.06094 0.00002 -0.00021 0.00042 0.00021 2.06116 A40 2.03689 -0.00003 -0.00007 0.00014 0.00007 2.03696 A41 2.08864 0.00004 -0.00009 0.00018 0.00009 2.08873 A42 2.15668 -0.00002 0.00018 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0.00033 0.00025 -1.24504 D24 2.93024 0.00000 -0.00005 0.00023 0.00018 2.93041 D25 0.83789 -0.00000 0.00003 0.00016 0.00018 0.83807 D26 0.00794 0.00001 -0.00014 0.00032 0.00018 0.00812 D27 -3.08112 -0.00000 -0.00019 0.00013 -0.00006 -3.08117 D28 -0.00701 0.00000 -0.00004 0.00005 0.00001 -0.00700 D29 -3.13850 -0.00000 -0.00003 -0.00010 -0.00013 -3.13863 D30 1.21254 -0.00001 -0.00019 -0.00019 -0.00038 1.21217 D31 -0.88908 -0.00002 -0.00016 -0.00018 -0.00034 -0.88942 D32 -2.94448 -0.00000 -0.00072 0.00017 -0.00055 -2.94503 D33 -2.99265 0.00000 -0.00026 -0.00001 -0.00027 -2.99292 D34 1.18891 -0.00001 -0.00023 -0.00000 -0.00023 1.18867 D35 -0.86649 0.00001 -0.00079 0.00035 -0.00044 -0.86694 D36 -0.88834 -0.00000 -0.00028 -0.00000 -0.00028 -0.88862 D37 -2.98997 -0.00001 -0.00025 0.00001 -0.00024 -2.99021 D38 1.23781 0.00001 -0.00081 0.00036 -0.00045 1.23736 D39 -0.06813 0.00000 -0.00009 -0.00020 -0.00029 -0.06842 D40 -3.12277 0.00001 -0.00011 -0.00007 -0.00018 -3.12296 D41 1.95947 0.00002 -0.00016 -0.00025 -0.00041 1.95906 D42 -1.09517 0.00002 -0.00018 -0.00013 -0.00030 -1.09547 D43 -2.20799 -0.00003 0.00004 -0.00065 -0.00060 -2.20859 D44 1.02056 -0.00003 0.00003 -0.00052 -0.00050 1.02006 D45 0.10069 -0.00001 0.00038 0.00007 0.00045 0.10114 D46 -3.02896 -0.00001 0.00016 0.00002 0.00019 -3.02878 D47 -1.95169 -0.00001 0.00071 -0.00004 0.00067 -1.95102 D48 1.20184 -0.00001 0.00049 -0.00009 0.00040 1.20225 D49 2.23702 0.00002 0.00051 0.00030 0.00081 2.23783 D50 -0.89264 0.00002 0.00030 0.00025 0.00055 -0.89209 D51 -3.08638 0.00000 -0.00011 0.00009 -0.00002 -3.08640 D52 -0.00707 0.00000 0.00010 -0.00001 0.00010 -0.00697 D53 -0.02874 -0.00000 -0.00009 -0.00004 -0.00013 -0.02886 D54 3.05058 -0.00000 0.00013 -0.00014 -0.00001 3.05057 D55 0.04270 0.00000 0.00004 0.00002 0.00006 0.04276 D56 3.13666 -0.00000 0.00026 -0.00028 -0.00002 3.13664 D57 -3.01335 0.00000 0.00002 0.00014 0.00016 -3.01319 D58 0.08060 -0.00000 0.00024 -0.00016 0.00009 0.08069 D59 3.13613 0.00000 -0.00002 -0.00013 -0.00015 3.13598 D60 -0.05451 0.00000 -0.00001 0.00009 0.00009 -0.05443 D61 0.05451 0.00000 -0.00022 -0.00004 -0.00026 0.05425 D62 -3.13614 0.00000 -0.00021 0.00019 -0.00002 -3.13616 D63 -3.10111 -0.00000 -0.00002 0.00023 0.00022 -3.10089 D64 0.08693 -0.00000 -0.00012 0.00016 0.00005 0.08698 D65 0.09027 -0.00000 -0.00003 0.00000 -0.00002 0.09025 D66 -3.00488 -0.00000 -0.00013 -0.00007 -0.00019 -3.00507 D67 -0.03932 -0.00000 0.00016 -0.00018 -0.00002 -0.03934 D68 3.05346 0.00000 0.00026 -0.00010 0.00016 3.05362 D69 3.04691 -0.00000 -0.00005 -0.00005 -0.00010 3.04681 D70 -0.04571 0.00001 -0.00028 0.00026 -0.00001 -0.04572 D71 0.08819 -0.00001 -0.00073 0.00005 -0.00068 0.08751 D72 -3.11303 0.00000 -0.00067 0.00025 -0.00042 -3.11345 D73 -3.06517 -0.00001 -0.00051 0.00010 -0.00042 -3.06559 D74 0.01679 0.00000 -0.00046 0.00030 -0.00016 0.01664 D75 0.00289 -0.00001 0.00021 -0.00041 -0.00020 0.00269 D76 3.13379 -0.00000 0.00020 -0.00026 -0.00005 3.13373 D77 -3.13095 -0.00000 -0.00004 -0.00005 -0.00009 -3.13104 D78 -0.00006 0.00000 -0.00005 0.00011 0.00006 0.00000 D79 -3.07428 -0.00001 -0.00080 -0.00028 -0.00108 -3.07537 D80 0.06801 -0.00001 -0.00080 -0.00026 -0.00107 0.06694 D81 0.07861 -0.00001 -0.00079 -0.00045 -0.00124 0.07737 D82 -3.06228 -0.00001 -0.00080 -0.00043 -0.00122 -3.06350 D83 -3.13843 -0.00000 -0.00001 -0.00001 -0.00002 -3.13845 D84 0.00878 -0.00000 -0.00008 -0.00003 -0.00011 0.00867 D85 0.00246 -0.00000 -0.00001 -0.00003 -0.00004 0.00242 D86 -3.13352 -0.00000 -0.00007 -0.00005 -0.00012 -3.13364 D87 3.13863 0.00000 0.00001 0.00002 0.00002 3.13865 D88 -0.00144 0.00000 0.00001 -0.00001 0.00000 -0.00143 D89 -0.00228 0.00000 0.00000 0.00003 0.00004 -0.00224 D90 3.14084 0.00000 0.00001 0.00001 0.00002 3.14086 D91 -0.00085 0.00000 0.00001 0.00002 0.00003 -0.00081 D92 -3.14075 -0.00000 -0.00002 -0.00001 -0.00002 -3.14078 D93 3.13524 0.00000 0.00007 0.00004 0.00012 3.13536 D94 -0.00466 0.00000 0.00005 0.00001 0.00006 -0.00460 D95 -0.00097 -0.00000 -0.00001 -0.00002 -0.00003 -0.00100 D96 3.14115 -0.00001 -0.00002 -0.00007 -0.00009 3.14106 D97 3.13894 -0.00000 0.00002 0.00001 0.00002 3.13896 D98 -0.00213 -0.00000 0.00000 -0.00004 -0.00003 -0.00216 D99 0.00115 0.00000 0.00000 0.00003 0.00003 0.00119 D100 -3.14127 0.00000 0.00002 -0.00000 0.00002 -3.14125 D101 -3.14097 0.00001 0.00002 0.00007 0.00009 -3.14088 D102 -0.00020 0.00000 0.00003 0.00004 0.00007 -0.00013 D103 0.00048 -0.00000 0.00000 -0.00004 -0.00004 0.00045 D104 3.14053 -0.00000 -0.00001 -0.00001 -0.00002 3.14052 D105 -3.14028 0.00000 -0.00001 -0.00000 -0.00002 -3.14029 D106 -0.00023 0.00000 -0.00002 0.00002 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005242 0.000006 NO RMS Displacement 0.001234 0.000004 NO Predicted change in Energy=-2.321195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229409 5.342047 7.761313 2 9 0 -0.199332 7.366867 1.423301 3 9 0 3.003344 10.100031 4.847967 4 8 0 2.760795 5.897537 5.089889 5 1 0 1.817222 5.708392 5.018964 6 7 0 4.872544 6.225869 1.526673 7 7 0 4.821096 8.232147 2.561398 8 7 0 4.705427 7.228957 3.459456 9 7 0 1.904490 7.715439 8.766671 10 7 0 -0.136216 9.173301 15.922746 11 6 0 4.922367 7.578256 1.422642 12 6 0 4.726322 6.044961 2.823623 13 6 0 4.443996 7.510632 4.846187 14 6 0 2.949491 7.290442 5.173732 15 6 0 2.062381 8.056952 4.150031 16 6 0 1.277631 7.347397 3.242070 17 6 0 0.552763 8.058248 2.303195 18 6 0 0.535253 9.450216 2.281181 19 6 0 1.346205 10.152835 3.154437 20 6 0 2.102728 9.442760 4.041823 21 6 0 2.595959 7.818963 6.501123 22 6 0 2.234558 7.103367 7.621356 23 6 0 1.788070 5.501628 9.372966 24 6 0 1.658666 6.846498 9.748451 25 6 0 1.276534 7.323718 11.082694 26 6 0 1.089715 6.440039 12.148597 27 6 0 0.726168 6.911692 13.396090 28 6 0 0.545426 8.283529 13.591212 29 6 0 0.732095 9.176226 12.531426 30 6 0 1.095123 8.694539 11.288806 31 6 0 0.169235 8.774616 14.878271 32 1 0 5.043269 8.094237 0.484712 33 1 0 4.635829 5.107060 3.343045 34 1 0 1.258977 6.268810 3.208979 35 1 0 -0.155565 9.938239 1.600177 36 1 0 2.607879 8.892858 6.621479 37 1 0 1.632757 4.628018 9.984113 38 1 0 1.230990 5.377304 12.016478 39 1 0 0.583358 6.225905 14.217863 40 1 0 0.591528 10.235636 12.687248 41 1 0 1.241156 9.374076 10.462603 42 1 0 4.724342 8.540633 5.030377 43 1 0 5.031013 6.845122 5.475634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083013 0.000000 3 F 5.632493 5.427307 0.000000 4 O 2.779829 4.936107 4.216433 0.000000 5 H 2.797246 4.443627 4.552210 0.964954 0.000000 6 N 6.829206 5.199662 5.434522 4.154972 4.668927 7 N 6.489117 5.220026 3.467220 4.011048 4.629496 8 N 5.310091 5.312402 3.614984 2.865761 3.617446 9 N 2.597942 7.646741 4.716991 4.190077 4.252194 10 N 9.321141 14.611676 11.548437 11.682213 11.606635 11 C 7.240953 5.126060 4.666352 4.576670 5.106060 12 C 5.577584 5.288705 4.848733 3.003496 3.660009 13 C 4.255011 5.770382 2.963186 2.344062 3.190276 14 C 3.318182 4.897618 2.828925 1.408126 1.951632 15 C 4.521058 3.609241 2.355143 2.456458 2.516124 16 C 5.034965 2.343015 3.624083 2.777823 2.476862 17 C 6.322970 1.348283 4.080452 4.160498 3.807372 18 C 7.055429 2.369793 3.619686 5.046128 4.810421 19 C 6.719155 3.625898 2.370009 4.884117 4.842664 20 C 5.537735 4.057766 1.375857 3.755010 3.870636 21 C 2.803132 5.813976 2.846430 2.389692 2.694018 22 C 1.766879 6.664018 4.154843 2.852941 2.982040 23 C 1.678592 8.403931 6.564893 4.409953 4.359006 24 C 2.556919 8.545821 6.033936 4.880309 4.867080 25 C 3.983285 9.771587 7.040001 6.336461 6.298447 26 C 4.663984 10.842169 8.387892 7.274076 7.203904 27 C 6.039390 12.017130 9.403268 8.611690 8.533145 28 C 6.743577 12.225096 9.262040 9.103478 9.040587 29 C 6.300544 11.292997 8.065206 8.381044 8.345085 30 C 4.996900 10.038252 6.863026 7.001732 6.982078 31 C 8.165656 13.533433 10.506946 10.526452 10.455789 32 H 8.272925 5.375397 5.217518 5.589529 6.054675 33 H 5.036583 5.671942 5.464390 2.681803 3.333894 34 H 4.745985 2.553633 4.517450 2.435390 1.975285 35 H 8.048148 2.577820 4.533544 6.083627 5.785464 36 H 3.748429 6.101650 2.181515 3.367654 3.651577 37 H 2.409703 9.173077 7.628986 5.180500 5.084676 38 H 4.370870 10.872882 8.765440 7.112565 7.029828 39 H 6.721438 12.869157 10.424018 9.389833 9.295697 40 H 7.134052 11.650399 8.203023 9.013583 8.988929 41 H 4.952865 9.370853 5.929289 6.577361 6.588042 42 H 4.890158 6.215407 2.329555 3.293176 4.058702 43 H 3.915680 6.637027 3.885852 2.490101 3.439353 6 7 8 9 10 6 N 0.000000 7 N 2.257975 0.000000 8 N 2.183979 1.351398 0.000000 9 N 7.965283 6.875972 6.020668 0.000000 10 N 15.524882 14.282379 13.511313 7.582826 0.000000 11 C 1.357297 1.317039 2.077903 7.941105 15.439768 12 C 1.317645 2.204886 1.344086 6.787713 14.318443 13 C 3.585170 2.425500 1.438996 4.675599 12.100949 14 C 4.258227 3.348732 2.454758 3.765880 11.340548 15 C 4.258156 3.188253 2.854499 4.631946 12.028170 16 C 4.138093 3.715137 3.436724 5.572218 12.889237 17 C 4.756165 4.279671 4.389679 6.612201 13.682478 18 C 5.456903 4.464378 4.869567 6.851704 13.660888 19 C 5.523200 4.014425 4.463907 6.144083 12.891345 20 C 4.934192 3.323669 3.466139 5.034593 12.093048 21 C 5.697889 4.543500 3.748293 2.370981 9.902827 22 C 6.698816 5.793747 4.841733 1.339897 8.877966 23 C 8.461845 7.940557 6.816468 2.298283 7.751366 24 C 8.849397 7.973376 6.998606 1.333934 6.837948 25 C 10.269085 9.273708 8.359428 2.431407 5.370561 26 C 11.277453 10.442665 9.444413 3.705122 4.818488 27 C 12.591500 11.657727 10.708495 4.844169 3.498938 28 C 12.981179 11.829658 11.003191 5.044401 2.586964 29 C 12.122398 10.817240 10.093556 4.204972 3.500717 30 C 10.754649 9.500755 8.745338 2.823983 4.818590 31 C 14.383407 13.177233 12.383676 6.440856 1.158955 32 H 2.146073 2.093085 3.116400 8.864890 16.319447 33 H 2.146387 3.226680 2.126228 6.609052 14.055448 34 H 3.986210 4.118586 3.586453 5.779044 13.115734 35 H 6.250518 5.348070 5.867399 7.780957 14.342994 36 H 6.180501 4.671095 4.143267 2.546157 9.701663 37 H 9.196610 8.846013 7.666638 3.329890 7.684805 38 H 11.136291 10.508926 9.419286 4.059769 5.615851 39 H 13.396396 12.564100 11.564640 5.803413 3.480166 40 H 12.608084 11.155091 10.541178 4.842127 3.482328 41 H 10.146381 8.749230 8.102270 2.463184 5.634769 42 H 4.201910 2.490058 2.046618 4.753146 11.944412 43 H 4.000360 3.234297 2.078054 4.622069 11.885404 11 12 13 14 15 11 C 0.000000 12 C 2.086186 0.000000 13 C 3.457466 2.513695 0.000000 14 C 4.248029 3.198651 1.545741 0.000000 15 C 3.980869 3.592220 2.540707 1.556427 0.000000 16 C 4.080161 3.710109 3.553266 2.555323 1.394164 17 C 4.483214 4.662914 4.680640 3.817567 2.385320 18 C 4.846452 5.427252 5.061573 4.342813 2.786738 19 C 4.734607 5.330033 4.409032 3.852450 2.428341 20 C 4.276313 4.462320 3.140328 2.575015 1.390612 21 C 5.591161 4.605381 2.499824 1.471830 2.422598 22 C 6.773026 5.508843 3.570580 2.556753 3.604035 23 C 8.794535 7.198780 5.619766 4.709811 5.820995 24 C 8.972531 7.616181 5.677264 4.774030 5.741994 25 C 10.328286 9.041488 6.997269 6.141313 7.015483 26 C 11.446871 10.016793 8.106946 7.268472 8.218123 27 C 12.704954 11.337086 9.342474 8.526065 9.412051 28 C 12.951027 11.765715 9.605815 8.810205 9.564956 29 C 11.979857 10.954456 8.695707 7.912565 8.559803 30 C 10.641197 9.584633 7.356897 6.542499 7.232165 31 C 14.320527 13.173177 10.977885 10.203464 10.917609 32 H 1.077297 3.125779 4.440967 5.197780 4.724580 33 H 3.142747 1.075940 2.841372 3.310938 3.996964 34 H 4.280897 3.495868 3.790372 2.786005 2.174509 35 H 5.602359 6.362959 6.130727 5.424251 3.867852 36 H 5.840628 5.198271 2.904056 2.186414 2.665401 37 H 9.634532 7.927830 6.527695 5.653499 6.780758 38 H 11.432401 9.857570 8.141718 7.310028 8.351809 39 H 13.578421 12.125411 10.216818 9.408938 10.339318 40 H 12.357555 11.486922 9.151470 8.407561 8.932757 41 H 9.924574 9.032353 6.728651 5.935663 6.500600 42 H 3.739136 3.331388 1.083247 2.175689 2.845170 43 H 4.120198 2.786800 1.087978 2.149928 3.469659 16 17 18 19 20 16 C 0.000000 17 C 1.382834 0.000000 18 C 2.428226 1.392252 0.000000 19 C 2.807644 2.396134 1.383436 0.000000 20 C 2.389756 2.709630 2.357307 1.365279 0.000000 21 C 3.547082 4.674881 4.971460 4.267219 2.988002 22 C 4.489254 5.658893 6.075591 5.481039 4.278224 23 C 6.423029 7.618658 8.213058 7.778115 6.637215 24 C 6.536749 7.623858 7.987586 7.383124 6.285171 25 C 7.840660 8.839852 9.085050 8.418196 7.399108 26 C 8.954598 9.991940 10.331239 9.733733 8.704155 27 C 10.178314 11.153340 11.402709 10.760154 9.787928 28 C 10.417159 11.290267 11.370051 10.633053 9.744734 29 C 9.483373 10.290712 10.255796 9.447689 8.603664 30 C 8.160763 9.024424 9.056589 8.267867 7.354853 31 C 11.775681 12.601302 12.620503 11.863096 11.027848 32 H 4.726608 4.844876 5.038670 5.003353 4.808154 33 H 4.038168 5.144145 6.066736 6.026362 5.069831 34 H 1.079256 2.126328 3.392040 3.885387 3.388142 35 H 3.385605 2.128457 1.085892 2.171886 3.362591 36 H 3.946949 4.854653 4.841964 3.898685 2.685553 37 H 7.278480 8.481118 9.153866 8.789208 7.662468 38 H 8.992979 10.099273 10.575853 10.067509 8.993496 39 H 11.054763 12.054781 12.364582 11.764443 10.780002 40 H 9.900709 10.609952 10.435818 9.562996 8.812250 41 H 7.499657 8.293445 8.212172 7.350292 6.478692 42 H 4.062224 5.007224 5.092533 4.186902 2.943456 43 H 4.396471 5.620566 6.099419 5.468705 4.168740 21 22 23 24 25 21 C 0.000000 22 C 1.377538 0.000000 23 C 3.777593 2.415172 0.000000 24 C 3.517008 2.218596 1.402287 0.000000 25 C 4.793427 3.598225 2.550460 1.467640 0.000000 26 C 6.005345 4.716628 3.012049 2.499923 1.397118 27 C 7.201377 5.971561 4.393341 3.765511 2.413394 28 C 7.395260 6.315467 5.203530 4.251020 2.783598 29 C 6.456060 5.537412 4.959195 3.745813 2.413923 30 C 5.093236 4.156962 3.787518 2.470937 1.398050 31 C 8.773761 7.727966 6.606168 5.679005 4.211606 32 H 6.500947 7.733200 9.814225 9.941291 11.273829 33 H 4.635617 5.296724 6.680222 7.274502 8.723566 34 H 3.876687 4.595357 6.234039 6.577094 7.944087 35 H 6.006787 7.071335 9.158465 8.901947 9.940058 36 H 1.080684 2.083603 4.443333 3.855716 4.912954 37 H 4.820902 3.474498 1.077412 2.231112 2.932673 38 H 6.184171 4.827374 2.704431 2.735943 2.159294 39 H 8.132433 6.856406 5.044694 4.638649 3.393371 40 H 6.937305 6.178505 5.901441 4.611026 3.394568 41 H 4.466228 3.770365 4.059837 2.659507 2.142366 42 H 2.685873 3.870133 6.059317 5.876111 7.070983 43 H 2.815933 3.534257 5.245079 5.443317 6.764931 26 27 28 29 30 26 C 0.000000 27 C 1.382340 0.000000 28 C 2.403298 1.397381 0.000000 29 C 2.785887 2.424003 1.398177 0.000000 30 C 2.412891 2.784837 2.402534 1.381274 0.000000 31 C 3.707918 2.444897 1.428009 2.446586 3.707822 32 H 12.426310 13.665265 13.858094 12.840571 11.518536 33 H 9.585901 10.936447 11.482433 10.780705 9.409661 34 H 8.942859 10.221272 10.599953 9.779503 8.437689 35 H 11.182902 12.209873 12.124948 10.993671 9.847870 36 H 6.234595 7.304876 7.293982 6.206959 4.910367 37 H 2.874597 4.204600 5.249401 5.290197 4.304400 38 H 1.080194 2.124270 3.375785 3.865989 3.398825 39 H 2.141054 1.079819 2.151266 3.401556 3.864639 40 H 3.865862 3.401350 2.151743 1.079995 2.141081 41 H 3.387342 3.864439 3.385488 2.139700 1.079679 42 H 8.263901 9.414032 9.529812 8.521018 7.236217 43 H 7.760565 9.014974 9.383609 8.584809 7.259790 31 32 33 34 35 31 C 0.000000 32 H 15.211630 0.000000 33 H 12.902049 4.154432 0.000000 34 H 11.984948 5.007464 3.573621 0.000000 35 H 13.332940 5.627831 7.023911 4.248986 0.000000 36 H 8.610202 6.650477 5.403053 4.511133 5.826055 37 H 6.579434 10.671687 7.304225 6.980999 10.083993 38 H 4.567156 12.445755 9.321716 8.852547 11.455303 39 H 2.665251 14.559565 11.659160 11.029679 13.173209 40 H 2.667113 13.164554 11.400561 10.296542 11.116193 41 H 4.583284 10.754180 8.967683 7.890377 8.989533 42 H 10.852868 4.578653 3.826794 4.526304 6.126423 43 H 10.759620 5.144875 2.779382 4.438256 7.175453 36 37 38 39 40 36 H 0.000000 37 H 5.517882 0.000000 38 H 6.584903 2.203033 0.000000 39 H 8.301588 4.645333 2.446559 0.000000 40 H 6.531637 6.311614 4.945931 4.291944 0.000000 41 H 4.105330 4.786164 4.288218 4.944255 2.472518 42 H 2.671157 7.028936 8.427084 10.340000 8.864584 43 H 3.373094 6.065482 7.705667 9.828105 9.122061 41 42 43 41 H 0.000000 42 H 6.506634 0.000000 43 H 6.754887 1.779624 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3354805 0.0584491 0.0556494 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2158859268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1806923788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000108 -0.000123 -0.000007 Rot= 1.000000 0.000001 -0.000005 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2957 850. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508966 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011322 0.000019519 -0.000027639 2 9 -0.000018406 0.000001275 -0.000000030 3 9 -0.000006395 -0.000019958 0.000003516 4 8 0.000023482 0.000051365 -0.000026510 5 1 -0.000025800 -0.000006593 0.000019569 6 7 -0.000006576 -0.000001181 -0.000003825 7 7 -0.000003328 0.000016425 0.000008109 8 7 0.000015520 0.000026281 0.000006913 9 7 -0.000014026 0.000001106 0.000022721 10 7 0.000001618 -0.000004642 -0.000013424 11 6 0.000000288 -0.000033032 0.000017746 12 6 -0.000004914 -0.000003200 -0.000018708 13 6 0.000024723 0.000023134 -0.000014188 14 6 -0.000043195 -0.000089368 0.000037522 15 6 -0.000015783 0.000062936 -0.000028846 16 6 -0.000006531 -0.000028172 -0.000000770 17 6 0.000036350 0.000024589 0.000025522 18 6 -0.000014853 -0.000013891 -0.000014584 19 6 -0.000012448 0.000000483 -0.000022014 20 6 0.000022367 -0.000027822 0.000042692 21 6 0.000021252 0.000014917 -0.000021981 22 6 0.000007375 -0.000021793 -0.000018767 23 6 -0.000008904 -0.000017447 0.000033715 24 6 0.000006942 0.000014726 -0.000021736 25 6 0.000005072 -0.000005164 -0.000001687 26 6 -0.000009578 0.000007475 0.000017903 27 6 0.000007243 -0.000005135 -0.000017449 28 6 -0.000001893 0.000002242 -0.000005868 29 6 0.000004113 -0.000015017 -0.000002097 30 6 0.000005789 0.000012462 0.000008015 31 6 0.000009412 0.000004835 0.000023157 32 1 -0.000003472 -0.000000209 0.000000503 33 1 -0.000001032 -0.000002806 -0.000006246 34 1 -0.000004113 0.000003029 -0.000008366 35 1 0.000005485 0.000010199 0.000002523 36 1 0.000000834 0.000006204 -0.000001753 37 1 0.000002956 0.000000603 -0.000002253 38 1 -0.000002554 -0.000002544 -0.000000857 39 1 0.000000776 -0.000002866 0.000004767 40 1 0.000002522 0.000003997 0.000002894 41 1 0.000002396 -0.000001511 0.000000718 42 1 -0.000008714 0.000004317 -0.000001928 43 1 -0.000005320 -0.000009770 0.000003020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089368 RMS 0.000018392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048914 RMS 0.000009956 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= -2.00D-07 DEPred=-2.32D-07 R= 8.62D-01 Trust test= 8.62D-01 RLast= 3.95D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00267 0.00400 0.00937 0.01204 0.01224 Eigenvalues --- 0.01236 0.01492 0.01621 0.01698 0.01835 Eigenvalues --- 0.01847 0.01882 0.02075 0.02117 0.02119 Eigenvalues --- 0.02132 0.02181 0.02187 0.02190 0.02203 Eigenvalues --- 0.02221 0.02225 0.02233 0.02257 0.02258 Eigenvalues --- 0.02269 0.02295 0.02312 0.02359 0.02473 Eigenvalues --- 0.02519 0.02539 0.02572 0.03399 0.03961 Eigenvalues --- 0.04934 0.05521 0.05906 0.06649 0.07462 Eigenvalues --- 0.07855 0.08341 0.09254 0.11881 0.12711 Eigenvalues --- 0.15831 0.15866 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16015 0.16036 0.16053 0.16124 Eigenvalues --- 0.16155 0.16731 0.18917 0.21951 0.22063 Eigenvalues --- 0.22994 0.23072 0.23508 0.23666 0.23698 Eigenvalues --- 0.23816 0.24137 0.24521 0.24969 0.25008 Eigenvalues --- 0.25039 0.25107 0.25491 0.25863 0.26451 Eigenvalues --- 0.27339 0.28201 0.30882 0.33231 0.34838 Eigenvalues --- 0.35136 0.35349 0.35452 0.35589 0.35799 Eigenvalues --- 0.35877 0.35921 0.35956 0.36005 0.36088 Eigenvalues --- 0.36302 0.36334 0.36711 0.37511 0.37902 Eigenvalues --- 0.40541 0.41314 0.42181 0.42942 0.43380 Eigenvalues --- 0.43536 0.44592 0.45091 0.46125 0.46297 Eigenvalues --- 0.47011 0.47257 0.47277 0.47958 0.48955 Eigenvalues --- 0.49821 0.50120 0.52164 0.52447 0.52579 Eigenvalues --- 0.54196 0.54277 0.54859 0.56239 0.57105 Eigenvalues --- 0.61025 0.67969 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.96893912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48003 -0.13615 -0.27158 -0.13294 0.02936 RFO-DIIS coefs: 0.01639 0.00540 0.00950 Iteration 1 RMS(Cart)= 0.00125925 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33892 -0.00002 -0.00005 -0.00002 -0.00007 3.33884 R2 3.17208 0.00003 -0.00005 0.00007 0.00002 3.17210 R3 2.54789 0.00001 0.00004 -0.00001 0.00003 2.54792 R4 2.59999 -0.00001 -0.00010 0.00003 -0.00007 2.59993 R5 1.82350 0.00002 -0.00002 0.00004 0.00002 1.82352 R6 2.66097 -0.00004 0.00006 -0.00007 -0.00002 2.66096 R7 2.56492 -0.00001 0.00003 -0.00003 0.00000 2.56492 R8 2.48999 -0.00002 0.00007 -0.00006 0.00001 2.49000 R9 2.55377 -0.00001 0.00004 -0.00003 0.00001 2.55378 R10 2.48884 0.00001 -0.00001 0.00001 0.00000 2.48884 R11 2.53995 0.00002 -0.00005 0.00006 0.00001 2.53996 R12 2.71931 -0.00001 0.00002 -0.00003 -0.00001 2.71930 R13 2.53204 0.00002 0.00001 0.00003 0.00004 2.53208 R14 2.52077 -0.00001 0.00002 -0.00003 -0.00000 2.52077 R15 2.19011 -0.00001 0.00000 -0.00001 -0.00001 2.19010 R16 2.03580 -0.00000 0.00001 -0.00001 0.00000 2.03580 R17 2.03323 -0.00000 0.00002 -0.00001 0.00000 2.03323 R18 2.92103 0.00003 0.00012 0.00004 0.00016 2.92119 R19 2.04704 0.00000 0.00003 -0.00001 0.00002 2.04706 R20 2.05598 0.00001 -0.00000 0.00001 0.00001 2.05599 R21 2.94122 0.00001 0.00001 -0.00001 0.00000 2.94123 R22 2.78136 -0.00002 -0.00007 -0.00002 -0.00009 2.78126 R23 2.63459 0.00001 0.00000 -0.00000 -0.00000 2.63459 R24 2.62788 -0.00005 0.00000 -0.00008 -0.00008 2.62780 R25 2.61318 -0.00001 0.00003 -0.00002 0.00001 2.61319 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63098 -0.00001 -0.00003 0.00000 -0.00003 2.63094 R28 2.61431 -0.00000 -0.00000 -0.00001 -0.00001 2.61431 R29 2.05204 -0.00000 0.00001 -0.00001 0.00000 2.05204 R30 2.58000 0.00002 0.00001 0.00001 0.00002 2.58002 R31 2.60317 -0.00000 0.00002 -0.00004 -0.00002 2.60315 R32 2.04220 0.00001 0.00001 0.00000 0.00002 2.04221 R33 2.64994 0.00001 0.00002 0.00002 0.00004 2.64998 R34 2.03601 -0.00000 0.00001 -0.00001 0.00000 2.03601 R35 2.77344 0.00001 -0.00005 0.00005 0.00000 2.77344 R36 2.64017 0.00001 -0.00001 0.00002 0.00001 2.64018 R37 2.64193 0.00001 -0.00002 0.00003 0.00001 2.64194 R38 2.61224 -0.00001 0.00002 -0.00003 -0.00001 2.61223 R39 2.04127 0.00000 0.00000 -0.00000 -0.00000 2.04127 R40 2.64067 -0.00000 -0.00001 0.00001 -0.00001 2.64066 R41 2.04056 0.00000 -0.00000 0.00001 0.00001 2.04057 R42 2.64217 -0.00000 -0.00000 -0.00000 -0.00001 2.64217 R43 2.69855 0.00001 0.00002 -0.00000 0.00002 2.69856 R44 2.61023 -0.00000 0.00002 -0.00002 -0.00000 2.61023 R45 2.04090 0.00000 -0.00001 0.00001 0.00001 2.04090 R46 2.04030 -0.00000 0.00000 -0.00001 -0.00000 2.04029 A1 1.55285 0.00000 -0.00001 0.00001 0.00000 1.55285 A2 1.90637 0.00000 -0.00002 0.00002 -0.00001 1.90636 A3 1.78883 -0.00001 0.00006 -0.00008 -0.00002 1.78881 A4 1.78504 -0.00002 0.00008 -0.00009 -0.00002 1.78502 A5 1.91582 0.00000 -0.00002 0.00001 -0.00000 1.91582 A6 2.10673 0.00001 0.00007 -0.00003 0.00004 2.10677 A7 2.25381 -0.00001 -0.00012 0.00003 -0.00009 2.25372 A8 1.95730 0.00000 -0.00003 0.00001 -0.00002 1.95727 A9 2.01042 0.00002 -0.00009 0.00012 0.00003 2.01045 A10 2.15086 -0.00001 0.00002 -0.00005 -0.00003 2.15083 A11 2.12188 -0.00001 0.00007 -0.00008 -0.00000 2.12188 A12 1.92454 0.00001 -0.00003 0.00004 0.00001 1.92455 A13 2.21955 -0.00001 0.00004 -0.00006 -0.00002 2.21953 A14 2.13909 0.00000 -0.00002 0.00002 0.00001 2.13910 A15 1.93048 0.00002 -0.00000 0.00006 0.00006 1.93053 A16 1.87860 -0.00000 0.00008 -0.00002 0.00006 1.87866 A17 1.91747 -0.00000 -0.00010 0.00005 -0.00005 1.91743 A18 1.92798 -0.00001 0.00009 -0.00011 -0.00002 1.92796 A19 1.88802 -0.00001 -0.00004 -0.00003 -0.00007 1.88795 A20 1.92156 0.00001 -0.00003 0.00006 0.00003 1.92159 A21 1.83160 0.00001 -0.00010 0.00016 0.00006 1.83166 A22 1.95155 -0.00000 -0.00003 0.00011 0.00008 1.95163 A23 1.95705 0.00001 0.00007 -0.00003 0.00004 1.95709 A24 1.91936 -0.00000 -0.00018 -0.00002 -0.00020 1.91916 A25 1.95217 -0.00002 -0.00023 -0.00012 -0.00035 1.95182 A26 1.85400 0.00000 0.00046 -0.00011 0.00035 1.85435 A27 2.09269 0.00002 -0.00007 0.00010 0.00002 2.09272 A28 2.12401 -0.00004 0.00007 -0.00017 -0.00010 2.12391 A29 2.06331 0.00002 0.00001 0.00005 0.00007 2.06338 A30 2.06645 -0.00002 0.00008 -0.00010 -0.00002 2.06642 A31 2.13925 0.00002 -0.00010 0.00011 0.00001 2.13926 A32 2.07585 0.00000 0.00003 -0.00001 0.00002 2.07587 A33 2.06223 -0.00000 0.00001 -0.00003 -0.00002 2.06221 A34 2.08903 -0.00001 0.00005 -0.00006 -0.00001 2.08902 A35 2.13090 0.00002 -0.00004 0.00008 0.00003 2.13094 A36 2.08337 -0.00001 -0.00009 0.00001 -0.00008 2.08330 A37 2.05697 0.00001 0.00004 0.00004 0.00009 2.05706 A38 2.14186 -0.00001 0.00005 -0.00006 -0.00001 2.14186 A39 2.06116 -0.00000 0.00019 -0.00008 0.00011 2.06127 A40 2.03696 -0.00002 0.00012 -0.00011 0.00001 2.03697 A41 2.08873 0.00002 0.00004 0.00004 0.00008 2.08882 A42 2.15651 -0.00000 -0.00016 0.00006 -0.00010 2.15642 A43 2.22671 -0.00002 0.00009 -0.00016 -0.00007 2.22664 A44 2.04275 0.00001 0.00006 0.00003 0.00010 2.04284 A45 2.01367 0.00001 -0.00015 0.00013 -0.00002 2.01365 A46 1.96811 0.00000 0.00004 -0.00000 0.00003 1.96814 A47 2.19324 -0.00001 0.00011 -0.00010 0.00001 2.19325 A48 2.12051 0.00001 -0.00014 0.00011 -0.00003 2.12048 A49 1.95253 -0.00001 0.00002 -0.00003 -0.00001 1.95252 A50 2.10068 0.00000 -0.00007 0.00003 -0.00004 2.10064 A51 2.22995 0.00001 0.00005 0.00000 0.00005 2.23000 A52 1.99397 0.00000 -0.00002 0.00002 -0.00000 1.99397 A53 2.10050 0.00000 -0.00004 0.00002 -0.00002 2.10048 A54 2.18867 -0.00000 0.00007 -0.00004 0.00002 2.18869 A55 2.12085 0.00000 -0.00003 0.00002 -0.00001 2.12085 A56 2.07904 0.00000 0.00001 0.00000 0.00002 2.07906 A57 2.08329 -0.00001 0.00002 -0.00002 -0.00001 2.08328 A58 2.10350 0.00000 -0.00001 0.00002 0.00001 2.10351 A59 2.10770 -0.00000 0.00001 -0.00000 0.00001 2.10770 A60 2.07198 -0.00000 0.00000 -0.00002 -0.00002 2.07196 A61 2.08862 0.00000 -0.00000 -0.00000 -0.00000 2.08862 A62 2.10004 0.00000 -0.00001 0.00001 -0.00000 2.10003 A63 2.09453 -0.00000 0.00002 -0.00001 0.00001 2.09453 A64 2.09866 -0.00000 0.00001 -0.00001 0.00001 2.09867 A65 2.09155 0.00000 0.00000 0.00000 0.00000 2.09156 A66 2.09297 0.00000 -0.00002 0.00000 -0.00001 2.09296 A67 2.08786 0.00000 -0.00002 0.00002 0.00000 2.08786 A68 2.09389 -0.00000 0.00002 -0.00002 0.00000 2.09390 A69 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A70 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A71 2.07918 0.00000 0.00003 -0.00001 0.00002 2.07919 A72 2.09958 0.00000 -0.00003 0.00002 -0.00001 2.09956 A73 3.14172 0.00000 0.00003 0.00002 0.00005 3.14177 A74 3.14144 -0.00001 0.00019 -0.00041 -0.00022 3.14122 D1 -0.00555 0.00000 -0.00005 0.00013 0.00008 -0.00547 D2 3.08114 0.00000 0.00009 0.00013 0.00022 3.08136 D3 0.00159 -0.00000 0.00007 -0.00015 -0.00008 0.00151 D4 3.13597 0.00000 0.00010 -0.00001 0.00009 3.13607 D5 -2.84652 -0.00002 0.00015 -0.00068 -0.00054 -2.84706 D6 -0.76639 -0.00001 -0.00015 -0.00054 -0.00070 -0.76709 D7 1.31387 -0.00000 0.00046 -0.00063 -0.00017 1.31370 D8 0.00331 -0.00000 -0.00021 0.00014 -0.00007 0.00324 D9 3.13697 0.00000 -0.00008 0.00008 -0.00000 3.13697 D10 -0.01147 0.00000 0.00008 -0.00007 0.00002 -0.01145 D11 3.13314 0.00000 0.00011 -0.00005 0.00005 3.13320 D12 -0.01285 -0.00000 -0.00018 0.00010 -0.00008 -0.01293 D13 -3.04016 0.00000 0.00041 -0.00004 0.00037 -3.03979 D14 0.00590 0.00000 0.00024 -0.00015 0.00009 0.00599 D15 -3.12790 -0.00000 0.00011 -0.00009 0.00002 -3.12788 D16 0.01611 -0.00000 0.00006 -0.00002 0.00004 0.01615 D17 -3.12834 0.00000 0.00004 -0.00003 0.00000 -3.12834 D18 3.03095 -0.00000 -0.00057 0.00013 -0.00044 3.03051 D19 -0.11350 -0.00000 -0.00059 0.00011 -0.00048 -0.11397 D20 1.75775 0.00000 -0.00031 0.00010 -0.00021 1.75754 D21 -0.34998 0.00000 -0.00048 0.00021 -0.00026 -0.35025 D22 -2.44233 -0.00000 -0.00043 0.00013 -0.00030 -2.44263 D23 -1.24504 0.00000 0.00038 -0.00006 0.00032 -1.24472 D24 2.93041 0.00000 0.00022 0.00005 0.00027 2.93068 D25 0.83807 -0.00000 0.00026 -0.00003 0.00023 0.83830 D26 0.00812 -0.00000 0.00002 -0.00008 -0.00006 0.00806 D27 -3.08117 -0.00000 -0.00012 -0.00007 -0.00019 -3.08136 D28 -0.00700 0.00000 0.00003 -0.00003 0.00000 -0.00700 D29 -3.13863 0.00000 -0.00010 0.00005 -0.00005 -3.13867 D30 1.21217 -0.00000 -0.00068 0.00013 -0.00055 1.21161 D31 -0.88942 -0.00001 -0.00048 -0.00009 -0.00058 -0.89000 D32 -2.94503 0.00000 -0.00080 0.00013 -0.00067 -2.94570 D33 -2.99292 0.00000 -0.00052 0.00007 -0.00045 -2.99338 D34 1.18867 -0.00000 -0.00032 -0.00015 -0.00048 1.18819 D35 -0.86694 0.00001 -0.00064 0.00007 -0.00057 -0.86751 D36 -0.88862 -0.00000 -0.00053 0.00005 -0.00048 -0.88910 D37 -2.99021 -0.00001 -0.00033 -0.00017 -0.00050 -2.99072 D38 1.23736 0.00000 -0.00064 0.00005 -0.00060 1.23677 D39 -0.06842 -0.00000 0.00009 -0.00028 -0.00019 -0.06861 D40 -3.12296 -0.00000 0.00001 -0.00006 -0.00006 -3.12301 D41 1.95906 0.00001 -0.00018 -0.00002 -0.00019 1.95887 D42 -1.09547 0.00001 -0.00026 0.00020 -0.00006 -1.09553 D43 -2.20859 -0.00002 -0.00028 -0.00023 -0.00051 -2.20910 D44 1.02006 -0.00002 -0.00036 -0.00002 -0.00038 1.01968 D45 0.10114 0.00000 0.00055 -0.00008 0.00047 0.10161 D46 -3.02878 0.00000 0.00019 0.00006 0.00025 -3.02853 D47 -1.95102 -0.00001 0.00079 -0.00018 0.00061 -1.95041 D48 1.20225 -0.00000 0.00044 -0.00005 0.00039 1.20263 D49 2.23783 0.00001 0.00085 -0.00003 0.00082 2.23865 D50 -0.89209 0.00001 0.00050 0.00010 0.00060 -0.89149 D51 -3.08640 0.00000 -0.00016 0.00025 0.00009 -3.08631 D52 -0.00697 0.00000 0.00008 0.00012 0.00020 -0.00677 D53 -0.02886 0.00000 -0.00008 0.00003 -0.00004 -0.02891 D54 3.05057 -0.00000 0.00016 -0.00009 0.00006 3.05063 D55 0.04276 -0.00000 0.00009 -0.00020 -0.00010 0.04266 D56 3.13664 -0.00001 0.00019 -0.00039 -0.00020 3.13644 D57 -3.01319 -0.00000 0.00002 0.00001 0.00003 -3.01316 D58 0.08069 -0.00001 0.00012 -0.00018 -0.00007 0.08062 D59 3.13598 0.00001 -0.00033 0.00041 0.00008 3.13607 D60 -0.05443 0.00000 0.00001 0.00012 0.00013 -0.05430 D61 0.05425 0.00001 -0.00055 0.00053 -0.00002 0.05423 D62 -3.13616 0.00000 -0.00021 0.00024 0.00003 -3.13614 D63 -3.10089 -0.00001 0.00035 -0.00042 -0.00007 -3.10096 D64 0.08698 -0.00001 0.00014 -0.00032 -0.00018 0.08680 D65 0.09025 -0.00000 0.00001 -0.00013 -0.00012 0.09013 D66 -3.00507 -0.00000 -0.00020 -0.00003 -0.00023 -3.00530 D67 -0.03934 0.00000 0.00003 -0.00002 0.00001 -0.03933 D68 3.05362 -0.00000 0.00025 -0.00012 0.00013 3.05375 D69 3.04681 0.00000 0.00001 -0.00002 -0.00002 3.04680 D70 -0.04572 0.00001 -0.00010 0.00018 0.00008 -0.04564 D71 0.08751 0.00000 -0.00067 0.00022 -0.00046 0.08705 D72 -3.11345 0.00000 -0.00051 0.00021 -0.00031 -3.11376 D73 -3.06559 0.00000 -0.00033 0.00009 -0.00024 -3.06583 D74 0.01664 0.00000 -0.00017 0.00008 -0.00009 0.01655 D75 0.00269 0.00000 -0.00007 0.00014 0.00006 0.00275 D76 3.13373 0.00000 0.00006 0.00005 0.00011 3.13385 D77 -3.13104 -0.00000 -0.00011 -0.00001 -0.00012 -3.13116 D78 0.00000 -0.00000 0.00003 -0.00010 -0.00007 -0.00007 D79 -3.07537 -0.00001 -0.00103 -0.00048 -0.00152 -3.07688 D80 0.06694 -0.00001 -0.00103 -0.00045 -0.00148 0.06547 D81 0.07737 -0.00001 -0.00118 -0.00039 -0.00157 0.07580 D82 -3.06350 -0.00001 -0.00117 -0.00036 -0.00153 -3.06503 D83 -3.13845 0.00000 -0.00002 0.00001 -0.00001 -3.13846 D84 0.00867 -0.00000 -0.00011 -0.00002 -0.00012 0.00855 D85 0.00242 -0.00000 -0.00003 -0.00002 -0.00005 0.00237 D86 -3.13364 -0.00000 -0.00011 -0.00005 -0.00016 -3.13380 D87 3.13865 -0.00000 0.00002 -0.00002 0.00000 3.13865 D88 -0.00143 -0.00000 0.00000 -0.00002 -0.00001 -0.00145 D89 -0.00224 0.00000 0.00003 0.00002 0.00004 -0.00220 D90 3.14086 0.00000 0.00001 0.00001 0.00003 3.14089 D91 -0.00081 0.00000 0.00001 0.00001 0.00002 -0.00079 D92 -3.14078 -0.00000 -0.00002 0.00000 -0.00002 -3.14079 D93 3.13536 0.00000 0.00010 0.00004 0.00014 3.13550 D94 -0.00460 0.00000 0.00007 0.00003 0.00010 -0.00450 D95 -0.00100 0.00000 0.00001 0.00000 0.00001 -0.00099 D96 3.14106 0.00000 -0.00001 -0.00000 -0.00001 3.14105 D97 3.13896 0.00000 0.00003 0.00002 0.00005 3.13901 D98 -0.00216 0.00000 0.00002 0.00001 0.00003 -0.00213 D99 0.00119 -0.00000 -0.00000 -0.00001 -0.00002 0.00117 D100 -3.14125 -0.00000 0.00001 -0.00001 0.00000 -3.14125 D101 -3.14088 -0.00000 0.00001 -0.00001 0.00000 -3.14088 D102 -0.00013 -0.00000 0.00002 -0.00000 0.00002 -0.00011 D103 0.00045 0.00000 -0.00001 0.00000 -0.00001 0.00044 D104 3.14052 0.00000 0.00000 0.00000 0.00001 3.14052 D105 -3.14029 -0.00000 -0.00003 -0.00000 -0.00003 -3.14032 D106 -0.00023 -0.00000 -0.00001 0.00000 -0.00001 -0.00024 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005486 0.000006 NO RMS Displacement 0.001259 0.000004 NO Predicted change in Energy=-9.500911D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.229693 5.342330 7.761250 2 9 0 -0.198053 7.366461 1.421196 3 9 0 3.001623 10.100364 4.848105 4 8 0 2.760232 5.897942 5.089831 5 1 0 1.816705 5.708457 5.019052 6 7 0 4.873212 6.225072 1.528071 7 7 0 4.820726 8.231996 2.561535 8 7 0 4.705349 7.229317 3.460207 9 7 0 1.904032 7.715584 8.766710 10 7 0 -0.135308 9.172748 15.923299 11 6 0 4.922531 7.577414 1.423224 12 6 0 4.726832 6.044929 2.825115 13 6 0 4.443060 7.511669 4.846633 14 6 0 2.948432 7.290908 5.173639 15 6 0 2.061667 8.057140 4.149428 16 6 0 1.277761 7.347367 3.240910 17 6 0 0.553311 8.058051 2.301576 18 6 0 0.535485 9.449998 2.279496 19 6 0 1.345664 10.152751 3.153355 20 6 0 2.101743 9.442925 4.041336 21 6 0 2.594721 7.819368 6.500951 22 6 0 2.234063 7.103613 7.621306 23 6 0 1.788573 5.501705 9.372993 24 6 0 1.658756 6.846541 9.748534 25 6 0 1.276817 7.323633 11.082880 26 6 0 1.088827 6.439715 12.148385 27 6 0 0.725500 6.911231 13.395986 28 6 0 0.546132 8.283171 13.591624 29 6 0 0.733938 9.176107 12.532245 30 6 0 1.096744 8.694558 11.289507 31 6 0 0.170160 8.774134 14.878806 32 1 0 5.043400 8.092845 0.484986 33 1 0 4.636655 5.107311 3.345105 34 1 0 1.259392 6.268776 3.207824 35 1 0 -0.154847 9.937915 1.597923 36 1 0 2.606012 8.893282 6.621277 37 1 0 1.633838 4.627998 9.984149 38 1 0 1.228906 5.376875 12.015846 39 1 0 0.581771 6.225248 14.217439 40 1 0 0.594432 10.235601 12.688471 41 1 0 1.243649 9.374294 10.463626 42 1 0 4.722809 8.541915 5.030439 43 1 0 5.030053 6.846747 5.476730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084303 0.000000 3 F 5.632156 5.427325 0.000000 4 O 2.779686 4.936282 4.216284 0.000000 5 H 2.797187 4.444412 4.552153 0.964965 0.000000 6 N 6.827880 5.199224 5.435380 4.154255 4.668627 7 N 6.488501 5.218972 3.468189 4.010700 4.629447 8 N 5.309290 5.312225 3.615502 2.865609 3.617635 9 N 2.597950 7.648348 4.716709 4.190029 4.252191 10 N 9.321179 14.614295 11.548192 11.682147 11.606648 11 C 7.239996 5.124928 4.667437 4.576042 5.105794 12 C 5.576269 5.288850 4.849267 3.003008 3.659975 13 C 4.254411 5.770150 2.962952 2.344177 3.190461 14 C 3.318022 4.897643 2.828753 1.408118 1.951628 15 C 4.521470 3.609242 2.355086 2.456520 2.516459 16 C 5.035854 2.343022 3.624053 2.777960 2.477554 17 C 6.324036 1.348301 4.080451 4.160641 3.808074 18 C 7.056409 2.369786 3.619747 5.046244 4.811010 19 C 6.719699 3.625859 2.370046 4.884090 4.842979 20 C 5.537961 4.057820 1.375822 3.754977 3.870843 21 C 2.803091 5.814519 2.846122 2.389672 2.693934 22 C 1.766839 6.665257 4.154553 2.852870 2.982008 23 C 1.678602 8.405657 6.564584 4.409830 4.358938 24 C 2.556936 8.547668 6.033644 4.880226 4.867051 25 C 3.983311 9.773700 7.039716 6.336383 6.298435 26 C 4.663988 10.843777 8.387683 7.273947 7.203606 27 C 6.039396 12.018976 9.403062 8.611568 8.532902 28 C 6.743604 12.227571 9.261790 9.103409 9.040603 29 C 6.300598 11.295966 8.064903 8.381036 8.345361 30 C 4.996960 10.041111 6.862690 7.001731 6.982388 31 C 8.165694 13.536040 10.506713 10.526395 10.455823 32 H 8.272019 5.373729 5.218792 5.588833 6.054306 33 H 5.034981 5.672706 5.464697 2.681441 3.334006 34 H 4.746944 2.553644 4.517406 2.435568 1.976133 35 H 8.049349 2.577882 4.533582 6.083788 5.786143 36 H 3.748388 6.102033 2.181214 3.367666 3.651471 37 H 2.409687 9.174920 7.628667 5.180335 5.084586 38 H 4.370853 10.873881 8.765294 7.112395 7.029266 39 H 6.721427 12.870678 10.423850 9.389679 9.295293 40 H 7.134122 11.653818 8.202694 9.013618 8.989381 41 H 4.952965 9.374190 5.928889 6.577441 6.588637 42 H 4.889816 6.214758 2.329054 3.293300 4.058824 43 H 3.914628 6.637059 3.885321 2.490383 3.439590 6 7 8 9 10 6 N 0.000000 7 N 2.257996 0.000000 8 N 2.183995 1.351402 0.000000 9 N 7.964644 6.875898 6.020200 0.000000 10 N 15.524068 14.282298 13.510646 7.582810 0.000000 11 C 1.357297 1.317040 2.077893 7.940857 15.439527 12 C 1.317651 2.204893 1.344090 6.786887 14.317335 13 C 3.585138 2.425525 1.438991 4.674960 12.100131 14 C 4.258045 3.348763 2.454873 3.765804 11.340457 15 C 4.258259 3.188163 2.854710 4.632581 12.028938 16 C 4.137709 3.714393 3.436624 5.573353 12.890763 17 C 4.756014 4.278863 4.389607 6.613599 13.684593 18 C 5.457166 4.463896 4.869627 6.853106 13.663096 19 C 5.523749 4.014425 4.464091 6.145023 12.892834 20 C 4.934787 3.324008 3.466488 5.035072 12.093735 21 C 5.697617 4.543606 3.748204 2.370968 9.902795 22 C 6.698094 5.793562 4.841261 1.339918 8.877969 23 C 8.460559 7.940050 6.815663 2.298298 7.751412 24 C 8.848444 7.973110 6.997950 1.333932 6.837955 25 C 10.268168 9.273496 8.358760 2.431392 5.370566 26 C 11.276468 10.442559 9.443895 3.705149 4.818501 27 C 12.590542 11.657642 10.707945 4.844184 3.498966 28 C 12.980320 11.829524 11.002514 5.044388 2.586970 29 C 12.121636 10.817035 10.092769 4.204938 3.500692 30 C 10.753870 9.500500 8.744536 2.823935 4.818573 31 C 14.382578 13.177133 12.383004 6.440850 1.158952 32 H 2.146058 2.093085 3.116392 8.864813 16.319520 33 H 2.146384 3.226689 2.126236 6.607883 14.053838 34 H 3.985371 4.117648 3.586218 5.780141 13.117224 35 H 6.250717 5.347432 5.867377 7.782624 14.345810 36 H 6.180638 4.671591 4.143472 2.546101 9.701575 37 H 9.195077 8.845351 7.665693 3.329917 7.684929 38 H 11.135252 10.508895 9.418926 4.059833 5.615863 39 H 13.395393 12.564071 11.564173 5.803441 3.480218 40 H 12.607412 11.154856 10.540315 4.842081 3.482283 41 H 10.145712 8.748906 8.101369 2.463118 5.634730 42 H 4.202019 2.490205 2.046667 4.752688 11.943771 43 H 4.000374 3.234361 2.078018 4.620698 11.883688 11 12 13 14 15 11 C 0.000000 12 C 2.086171 0.000000 13 C 3.457447 2.513640 0.000000 14 C 4.247913 3.198552 1.545827 0.000000 15 C 3.980812 3.592479 2.540603 1.556430 0.000000 16 C 4.079368 3.710165 3.553091 2.555341 1.394163 17 C 4.482476 4.663157 4.680384 3.817572 2.385308 18 C 4.846230 5.427669 5.061270 4.342816 2.786742 19 C 4.734943 5.330501 4.408669 3.852345 2.428251 20 C 4.276855 4.462809 3.140067 2.574912 1.390571 21 C 5.591113 4.605030 2.499560 1.471781 2.422879 22 C 6.772634 5.508009 3.570013 2.556654 3.604563 23 C 8.793696 7.197441 5.619092 4.709681 5.821552 24 C 8.972022 7.615077 5.676564 4.773928 5.742637 25 C 10.327855 9.040374 6.996515 6.141213 7.016180 26 C 11.446428 10.015703 8.106513 7.268407 8.218626 27 C 12.704562 11.335980 9.341960 8.525994 9.412614 28 C 12.950711 11.764595 9.605006 8.810114 9.565721 29 C 11.979586 10.953349 8.694629 7.912462 8.560758 30 C 10.640874 9.583528 7.355793 6.542387 7.233126 31 C 14.320260 13.172064 10.977066 10.203383 10.918399 32 H 1.077297 3.125761 4.440962 5.197640 4.724420 33 H 3.142732 1.075941 2.841303 3.310850 3.997373 34 H 4.279710 3.495671 3.790280 2.786044 2.174514 35 H 5.601986 6.363343 6.130377 5.424272 3.867870 36 H 5.841020 5.198253 2.903956 2.186438 2.665611 37 H 9.633482 7.926289 6.526971 5.653339 6.781299 38 H 11.431924 9.856537 8.141606 7.309999 8.352117 39 H 13.578015 12.124318 10.216479 9.408881 10.339767 40 H 12.357353 11.485828 9.150200 8.407451 8.933853 41 H 9.924304 9.031284 6.727274 5.935549 6.501780 42 H 3.739271 3.331427 1.083259 2.175762 2.844796 43 H 4.120236 2.786739 1.087982 2.149950 3.469596 16 17 18 19 20 16 C 0.000000 17 C 1.382840 0.000000 18 C 2.428239 1.392236 0.000000 19 C 2.807571 2.396063 1.383431 0.000000 20 C 2.389767 2.709665 2.357392 1.365290 0.000000 21 C 3.547539 4.675369 4.971930 4.267460 2.988088 22 C 4.490189 5.659983 6.076646 5.481704 4.278560 23 C 6.424161 7.620086 8.214435 7.778965 6.637609 24 C 6.537978 7.625415 7.989134 7.384134 6.285662 25 C 7.842006 8.841613 9.086835 8.419383 7.399678 26 C 8.955593 9.993269 10.332616 9.734637 8.704568 27 C 10.179429 11.154854 11.404288 10.761205 9.788411 28 C 10.418651 11.292295 11.372152 10.634474 9.745407 29 C 9.485196 10.293166 10.258327 9.449424 8.604511 30 C 8.162573 9.026813 9.059029 8.269538 7.355682 31 C 11.777226 12.603423 12.622712 11.864594 11.028555 32 H 4.725557 4.843770 5.038197 5.003665 4.808710 33 H 4.038673 5.144853 6.067458 6.026927 5.070313 34 H 1.079255 2.126344 3.392051 3.885315 3.388144 35 H 3.385662 2.128498 1.085892 2.171878 3.362659 36 H 3.947275 4.854998 4.842321 3.898874 2.685607 37 H 7.279631 8.482613 9.155312 8.790089 7.662863 38 H 8.993594 10.100108 10.576752 10.068087 8.993743 39 H 11.055666 12.056027 12.365907 11.765321 10.780391 40 H 9.902789 10.612775 10.438745 9.565022 8.813243 41 H 7.501814 8.296271 8.215060 7.352310 6.479725 42 H 4.061737 5.006549 5.091757 4.186089 2.942810 43 H 4.396499 5.620505 6.099210 5.468313 4.168392 21 22 23 24 25 21 C 0.000000 22 C 1.377526 0.000000 23 C 3.777574 2.415156 0.000000 24 C 3.516990 2.218595 1.402309 0.000000 25 C 4.793401 3.598225 2.550496 1.467642 0.000000 26 C 6.005387 4.716648 3.012028 2.499922 1.397123 27 C 7.201403 5.971574 4.393332 3.765509 2.413397 28 C 7.395234 6.315470 5.203563 4.251021 2.783597 29 C 6.455987 5.537412 4.959271 3.745826 2.413926 30 C 5.093149 4.156958 3.787607 2.470955 1.398054 31 C 8.773741 7.727977 6.606211 5.679015 4.211614 32 H 6.500973 7.732918 9.813490 9.940947 11.273606 33 H 4.635096 5.295618 6.678514 7.273012 8.722027 34 H 3.877129 4.596277 6.235202 6.578313 7.945410 35 H 6.007332 7.072573 9.160161 8.903831 9.942260 36 H 1.080693 2.083584 4.443303 3.855668 4.912887 37 H 4.820872 3.474473 1.077412 2.231159 2.932767 38 H 6.184278 4.827416 2.704345 2.735945 2.159303 39 H 8.132489 6.856425 5.044655 4.638644 3.393376 40 H 6.937200 6.178503 5.901537 4.611045 3.394573 41 H 4.466093 3.770371 4.059972 2.659550 2.142379 42 H 2.685747 3.869776 6.058910 5.875639 7.070439 43 H 2.815290 3.533093 5.243777 5.441870 6.763365 26 27 28 29 30 26 C 0.000000 27 C 1.382332 0.000000 28 C 2.403287 1.397378 0.000000 29 C 2.785881 2.424001 1.398174 0.000000 30 C 2.412893 2.784839 2.402531 1.381273 0.000000 31 C 3.707918 2.444906 1.428018 2.446584 3.707823 32 H 12.426036 13.665080 13.858053 12.840615 11.518500 33 H 9.584369 10.934874 11.480837 10.779139 9.408126 34 H 8.943822 10.222350 10.601408 9.781284 8.439460 35 H 11.184649 12.211884 12.127589 10.996803 9.850848 36 H 6.234642 7.304898 7.293907 6.206786 4.910168 37 H 2.874591 4.204624 5.249502 5.290360 4.304572 38 H 1.080193 2.124253 3.375768 3.865983 3.398831 39 H 2.141048 1.079823 2.151270 3.401559 3.864645 40 H 3.865860 3.401352 2.151744 1.079998 2.141082 41 H 3.387350 3.864440 3.385477 2.139689 1.079677 42 H 8.263790 9.413819 9.529191 8.519999 7.235163 43 H 7.759505 9.013764 9.381917 8.582704 7.257665 31 32 33 34 35 31 C 0.000000 32 H 15.211662 0.000000 33 H 12.900442 4.154412 0.000000 34 H 11.986453 5.005976 3.574039 0.000000 35 H 13.335736 5.627138 7.024661 4.249051 0.000000 36 H 8.610131 6.650987 5.402813 4.511439 5.826463 37 H 6.579549 10.670725 7.302297 6.982187 10.085801 38 H 4.567149 12.445385 9.320256 8.853117 11.456482 39 H 2.665268 14.559339 11.657595 11.030535 13.174926 40 H 2.667107 13.164717 11.399009 10.298570 11.119814 41 H 4.583272 10.754231 8.966213 7.892475 8.993005 42 H 10.852228 4.578820 3.826784 4.525964 6.125562 43 H 10.757899 5.144944 2.779249 4.438453 7.175210 36 37 38 39 40 36 H 0.000000 37 H 5.517850 0.000000 38 H 6.585052 2.202858 0.000000 39 H 8.301665 4.645299 2.446535 0.000000 40 H 6.531395 6.311809 4.945928 4.291951 0.000000 41 H 4.105003 4.786384 4.288236 4.944259 2.472502 42 H 2.671152 7.028494 8.427381 10.340025 8.863268 43 H 3.372576 6.064152 7.705146 9.827180 9.119664 41 42 43 41 H 0.000000 42 H 6.505146 0.000000 43 H 6.752368 1.779654 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355153 0.0584451 0.0556455 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2091072720 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1739134781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000801 -0.000398 0.000087 Rot= 1.000000 0.000005 -0.000004 -0.000031 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 25. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2482 1703. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508976 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002840 0.000007534 -0.000016653 2 9 -0.000012149 0.000004954 0.000002998 3 9 -0.000002103 0.000012532 0.000013535 4 8 0.000015169 0.000057359 -0.000027194 5 1 -0.000017818 -0.000002930 0.000013669 6 7 0.000003564 0.000002675 0.000010965 7 7 0.000003283 0.000011154 0.000007942 8 7 -0.000011110 0.000023447 0.000010528 9 7 -0.000014454 -0.000012786 0.000015342 10 7 0.000007623 -0.000003274 -0.000004855 11 6 -0.000008257 -0.000024473 0.000007242 12 6 -0.000001777 -0.000009065 -0.000029443 13 6 0.000028009 -0.000004053 -0.000009736 14 6 0.000000072 -0.000062831 0.000004756 15 6 -0.000013834 0.000027554 -0.000022412 16 6 -0.000006419 -0.000019835 0.000007026 17 6 0.000022768 0.000010996 0.000016224 18 6 -0.000006349 -0.000009190 -0.000006200 19 6 -0.000001156 0.000013648 -0.000009112 20 6 -0.000005926 -0.000029241 0.000001145 21 6 0.000001224 0.000020317 0.000005450 22 6 0.000003180 0.000001634 -0.000012065 23 6 -0.000001381 -0.000007269 0.000034966 24 6 0.000004061 0.000007241 -0.000024233 25 6 0.000003032 -0.000008822 0.000001407 26 6 -0.000007624 0.000007005 0.000011872 27 6 0.000006186 -0.000006718 -0.000011625 28 6 0.000001949 0.000006042 0.000005893 29 6 0.000004911 -0.000012466 -0.000003433 30 6 0.000005451 0.000008739 0.000007404 31 6 -0.000002324 0.000001621 0.000006495 32 1 -0.000002739 0.000001264 0.000001143 33 1 -0.000002701 -0.000000774 -0.000006625 34 1 0.000000147 0.000002205 -0.000001974 35 1 0.000005574 0.000005445 0.000003158 36 1 0.000003800 -0.000003767 -0.000005015 37 1 0.000002977 0.000001530 -0.000001942 38 1 -0.000002115 -0.000000182 0.000000095 39 1 0.000001072 -0.000000521 0.000003290 40 1 0.000002916 0.000001736 0.000003030 41 1 0.000002714 -0.000002348 -0.000000752 42 1 -0.000011435 -0.000009542 -0.000004197 43 1 -0.000000856 -0.000006545 0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062831 RMS 0.000013143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052439 RMS 0.000007257 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= -1.02D-07 DEPred=-9.50D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.18D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00216 0.00381 0.00855 0.01121 0.01206 Eigenvalues --- 0.01233 0.01499 0.01629 0.01753 0.01838 Eigenvalues --- 0.01850 0.01894 0.02066 0.02111 0.02118 Eigenvalues --- 0.02128 0.02182 0.02185 0.02192 0.02215 Eigenvalues --- 0.02224 0.02225 0.02254 0.02258 0.02266 Eigenvalues --- 0.02283 0.02294 0.02328 0.02373 0.02484 Eigenvalues --- 0.02506 0.02536 0.02572 0.03638 0.03975 Eigenvalues --- 0.05436 0.05518 0.06019 0.06557 0.07603 Eigenvalues --- 0.07913 0.08347 0.09221 0.11932 0.12717 Eigenvalues --- 0.15773 0.15903 0.15995 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16034 0.16092 0.16135 Eigenvalues --- 0.16180 0.16722 0.19525 0.21861 0.22045 Eigenvalues --- 0.22969 0.23008 0.23479 0.23600 0.23767 Eigenvalues --- 0.23855 0.24091 0.24916 0.24970 0.25003 Eigenvalues --- 0.25038 0.25163 0.25674 0.25865 0.26835 Eigenvalues --- 0.27824 0.28155 0.31421 0.33226 0.34852 Eigenvalues --- 0.35003 0.35417 0.35452 0.35763 0.35804 Eigenvalues --- 0.35876 0.35906 0.35954 0.36008 0.36153 Eigenvalues --- 0.36310 0.36357 0.36734 0.38061 0.39391 Eigenvalues --- 0.40677 0.41313 0.42179 0.42873 0.43015 Eigenvalues --- 0.43838 0.44814 0.45786 0.46138 0.46300 Eigenvalues --- 0.47168 0.47255 0.47565 0.47631 0.48999 Eigenvalues --- 0.49954 0.50313 0.52336 0.52482 0.53894 Eigenvalues --- 0.54155 0.54933 0.55193 0.56374 0.57266 Eigenvalues --- 0.60980 0.68261 1.28820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.63205800D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.29409 0.34859 -0.42662 -0.38789 0.13877 RFO-DIIS coefs: 0.01081 0.02226 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00095723 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33884 -0.00000 -0.00003 -0.00003 -0.00006 3.33878 R2 3.17210 0.00002 0.00004 -0.00002 0.00002 3.17212 R3 2.54792 0.00000 0.00001 0.00003 0.00004 2.54796 R4 2.59993 0.00001 -0.00013 0.00012 -0.00002 2.59991 R5 1.82352 0.00002 0.00002 0.00000 0.00003 1.82355 R6 2.66096 -0.00005 0.00003 -0.00012 -0.00008 2.66087 R7 2.56492 -0.00001 0.00002 -0.00003 -0.00001 2.56491 R8 2.49000 -0.00002 0.00001 -0.00001 0.00000 2.49000 R9 2.55378 -0.00001 0.00002 -0.00002 0.00001 2.55378 R10 2.48884 0.00000 -0.00001 0.00002 0.00001 2.48885 R11 2.53996 0.00002 -0.00000 0.00001 0.00001 2.53998 R12 2.71930 -0.00001 -0.00002 0.00000 -0.00002 2.71928 R13 2.53208 0.00001 0.00000 0.00004 0.00004 2.53212 R14 2.52077 -0.00001 0.00001 -0.00003 -0.00002 2.52075 R15 2.19010 -0.00001 -0.00000 -0.00000 -0.00001 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00002 -0.00002 0.00000 2.03323 R18 2.92119 0.00001 0.00011 0.00003 0.00013 2.92132 R19 2.04706 -0.00001 0.00004 -0.00004 -0.00000 2.04706 R20 2.05599 0.00001 0.00001 -0.00000 0.00001 2.05600 R21 2.94123 0.00001 0.00006 -0.00004 0.00002 2.94125 R22 2.78126 0.00001 -0.00009 0.00006 -0.00003 2.78123 R23 2.63459 -0.00001 0.00003 -0.00003 -0.00001 2.63458 R24 2.62780 -0.00001 -0.00004 -0.00001 -0.00006 2.62774 R25 2.61319 -0.00001 0.00002 -0.00002 -0.00000 2.61319 R26 2.03950 -0.00000 0.00000 -0.00000 -0.00000 2.03950 R27 2.63094 -0.00000 -0.00002 -0.00001 -0.00003 2.63091 R28 2.61431 -0.00000 -0.00005 0.00006 0.00001 2.61432 R29 2.05204 -0.00000 0.00001 -0.00001 -0.00000 2.05204 R30 2.58002 0.00001 0.00001 0.00003 0.00003 2.58006 R31 2.60315 0.00001 0.00002 -0.00003 -0.00000 2.60314 R32 2.04221 -0.00000 0.00002 -0.00002 0.00000 2.04221 R33 2.64998 -0.00000 0.00001 0.00003 0.00004 2.65002 R34 2.03601 -0.00000 0.00001 -0.00001 -0.00000 2.03601 R35 2.77344 0.00001 -0.00003 0.00004 0.00001 2.77346 R36 2.64018 0.00000 -0.00000 0.00001 0.00001 2.64019 R37 2.64194 0.00000 0.00000 0.00001 0.00001 2.64195 R38 2.61223 -0.00001 -0.00001 -0.00000 -0.00002 2.61221 R39 2.04127 -0.00000 0.00001 -0.00002 -0.00000 2.04127 R40 2.64066 0.00000 -0.00000 0.00000 -0.00000 2.64066 R41 2.04057 0.00000 0.00001 -0.00000 0.00001 2.04058 R42 2.64217 -0.00000 -0.00001 -0.00000 -0.00001 2.64216 R43 2.69856 0.00000 0.00003 -0.00001 0.00001 2.69858 R44 2.61023 -0.00000 0.00001 -0.00001 -0.00000 2.61023 R45 2.04090 0.00000 0.00001 -0.00000 0.00001 2.04091 R46 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 A1 1.55285 0.00001 -0.00003 0.00006 0.00003 1.55288 A2 1.90636 -0.00000 -0.00002 0.00002 0.00001 1.90637 A3 1.78881 -0.00000 0.00000 -0.00001 -0.00001 1.78880 A4 1.78502 -0.00001 -0.00003 0.00002 -0.00001 1.78502 A5 1.91582 -0.00000 0.00003 -0.00004 -0.00001 1.91581 A6 2.10677 -0.00001 0.00002 0.00001 0.00003 2.10680 A7 2.25372 0.00001 -0.00011 0.00006 -0.00005 2.25366 A8 1.95727 0.00001 -0.00006 0.00006 0.00001 1.95728 A9 2.01045 0.00001 0.00002 -0.00001 0.00001 2.01046 A10 2.15083 -0.00000 -0.00002 0.00001 -0.00001 2.15082 A11 2.12188 -0.00001 0.00000 -0.00001 -0.00000 2.12188 A12 1.92455 0.00000 -0.00002 0.00003 0.00001 1.92456 A13 2.21953 -0.00001 0.00001 -0.00003 -0.00002 2.21951 A14 2.13910 0.00000 0.00002 -0.00000 0.00001 2.13911 A15 1.93053 0.00001 0.00002 0.00003 0.00005 1.93058 A16 1.87866 -0.00000 0.00009 -0.00007 0.00002 1.87868 A17 1.91743 0.00000 -0.00008 0.00008 -0.00000 1.91742 A18 1.92796 -0.00001 0.00001 -0.00006 -0.00005 1.92791 A19 1.88795 -0.00000 -0.00006 0.00001 -0.00005 1.88790 A20 1.92159 0.00000 0.00002 0.00002 0.00004 1.92163 A21 1.83166 -0.00000 -0.00001 0.00003 0.00002 1.83168 A22 1.95163 -0.00001 0.00005 -0.00009 -0.00004 1.95159 A23 1.95709 0.00001 0.00018 -0.00007 0.00011 1.95720 A24 1.91916 0.00001 -0.00023 0.00011 -0.00012 1.91905 A25 1.95182 -0.00001 -0.00033 0.00007 -0.00026 1.95156 A26 1.85435 -0.00000 0.00031 -0.00006 0.00026 1.85460 A27 2.09272 -0.00002 0.00002 -0.00008 -0.00007 2.09265 A28 2.12391 0.00001 -0.00009 0.00009 0.00000 2.12391 A29 2.06338 0.00001 0.00007 -0.00001 0.00006 2.06344 A30 2.06642 -0.00001 0.00003 -0.00008 -0.00005 2.06637 A31 2.13926 0.00001 -0.00002 0.00003 0.00001 2.13928 A32 2.07587 0.00001 -0.00001 0.00005 0.00004 2.07591 A33 2.06221 -0.00000 0.00001 -0.00003 -0.00002 2.06219 A34 2.08902 -0.00001 -0.00000 -0.00003 -0.00003 2.08899 A35 2.13094 0.00001 0.00000 0.00005 0.00005 2.13099 A36 2.08330 0.00000 -0.00015 0.00013 -0.00003 2.08327 A37 2.05706 0.00000 0.00012 -0.00006 0.00006 2.05712 A38 2.14186 -0.00001 0.00004 -0.00007 -0.00003 2.14182 A39 2.06127 -0.00001 0.00028 -0.00027 0.00002 2.06128 A40 2.03697 0.00001 0.00009 -0.00007 0.00002 2.03700 A41 2.08882 -0.00001 0.00013 -0.00013 0.00001 2.08882 A42 2.15642 0.00000 -0.00023 0.00020 -0.00003 2.15638 A43 2.22664 0.00001 0.00007 -0.00008 -0.00000 2.22664 A44 2.04284 -0.00001 0.00006 -0.00003 0.00003 2.04287 A45 2.01365 0.00000 -0.00013 0.00011 -0.00002 2.01362 A46 1.96814 -0.00001 0.00007 -0.00007 -0.00001 1.96813 A47 2.19325 0.00000 0.00008 -0.00005 0.00003 2.19328 A48 2.12048 0.00001 -0.00014 0.00011 -0.00002 2.12046 A49 1.95252 -0.00001 -0.00000 -0.00003 -0.00003 1.95249 A50 2.10064 0.00000 -0.00005 0.00003 -0.00002 2.10062 A51 2.23000 0.00001 0.00005 0.00000 0.00005 2.23006 A52 1.99397 0.00000 0.00002 -0.00002 0.00000 1.99397 A53 2.10048 -0.00000 -0.00006 0.00005 -0.00001 2.10046 A54 2.18869 -0.00000 0.00004 -0.00003 0.00001 2.18871 A55 2.12085 0.00001 -0.00003 0.00005 0.00001 2.12086 A56 2.07906 -0.00000 0.00003 -0.00003 0.00000 2.07906 A57 2.08328 -0.00001 0.00000 -0.00002 -0.00001 2.08327 A58 2.10351 0.00000 -0.00000 0.00001 0.00001 2.10352 A59 2.10770 -0.00000 -0.00000 0.00001 0.00001 2.10771 A60 2.07196 -0.00000 0.00000 -0.00002 -0.00002 2.07194 A61 2.08862 0.00000 0.00000 -0.00001 -0.00000 2.08862 A62 2.10003 0.00000 -0.00001 0.00001 0.00000 2.10004 A63 2.09453 -0.00000 0.00001 -0.00001 0.00000 2.09453 A64 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09867 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09156 A66 2.09296 0.00000 -0.00001 0.00000 -0.00001 2.09295 A67 2.08786 0.00000 -0.00000 0.00001 0.00001 2.08786 A68 2.09390 -0.00000 0.00000 -0.00001 -0.00000 2.09389 A69 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A70 2.10443 0.00000 -0.00000 0.00000 -0.00000 2.10443 A71 2.07919 -0.00000 0.00002 -0.00001 0.00001 2.07920 A72 2.09956 0.00000 -0.00001 0.00001 -0.00001 2.09955 A73 3.14177 -0.00000 0.00012 -0.00010 0.00002 3.14179 A74 3.14122 0.00000 0.00026 -0.00011 0.00015 3.14137 D1 -0.00547 -0.00000 -0.00037 0.00031 -0.00006 -0.00553 D2 3.08136 -0.00000 -0.00011 0.00013 0.00003 3.08139 D3 0.00151 0.00000 0.00038 -0.00030 0.00008 0.00159 D4 3.13607 0.00000 0.00020 -0.00005 0.00014 3.13621 D5 -2.84706 -0.00001 -0.00036 -0.00024 -0.00061 -2.84766 D6 -0.76709 -0.00000 -0.00062 -0.00013 -0.00075 -0.76784 D7 1.31370 -0.00001 -0.00006 -0.00031 -0.00037 1.31333 D8 0.00324 0.00000 0.00014 -0.00017 -0.00004 0.00321 D9 3.13697 0.00000 -0.00007 0.00008 0.00001 3.13698 D10 -0.01145 -0.00000 -0.00014 0.00013 -0.00001 -0.01146 D11 3.13320 -0.00000 -0.00000 0.00005 0.00004 3.13324 D12 -0.01293 0.00000 -0.00001 -0.00006 -0.00007 -0.01300 D13 -3.03979 -0.00000 0.00049 -0.00028 0.00021 -3.03958 D14 0.00599 -0.00000 -0.00008 0.00014 0.00006 0.00605 D15 -3.12788 -0.00000 0.00012 -0.00010 0.00002 -3.12786 D16 0.01615 0.00000 0.00010 -0.00005 0.00005 0.01620 D17 -3.12834 -0.00000 -0.00003 0.00003 0.00000 -3.12834 D18 3.03051 0.00000 -0.00044 0.00019 -0.00025 3.03026 D19 -0.11397 0.00000 -0.00057 0.00027 -0.00030 -0.11427 D20 1.75754 -0.00000 -0.00026 0.00015 -0.00011 1.75743 D21 -0.35025 0.00001 -0.00034 0.00025 -0.00009 -0.35033 D22 -2.44263 0.00000 -0.00037 0.00022 -0.00015 -2.44278 D23 -1.24472 -0.00000 0.00033 -0.00012 0.00022 -1.24450 D24 2.93068 0.00000 0.00025 -0.00001 0.00024 2.93092 D25 0.83830 -0.00000 0.00022 -0.00004 0.00018 0.83848 D26 0.00806 0.00000 0.00024 -0.00023 0.00002 0.00807 D27 -3.08136 0.00000 -0.00001 -0.00005 -0.00007 -3.08143 D28 -0.00700 0.00000 0.00005 -0.00001 0.00005 -0.00695 D29 -3.13867 0.00000 -0.00015 0.00011 -0.00003 -3.13871 D30 1.21161 0.00000 -0.00025 0.00032 0.00007 1.21168 D31 -0.89000 0.00001 -0.00018 0.00034 0.00016 -0.88984 D32 -2.94570 0.00001 -0.00022 0.00029 0.00007 -2.94563 D33 -2.99338 -0.00001 -0.00012 0.00020 0.00009 -2.99329 D34 1.18819 0.00000 -0.00005 0.00023 0.00018 1.18837 D35 -0.86751 0.00001 -0.00009 0.00018 0.00009 -0.86742 D36 -0.88910 -0.00001 -0.00012 0.00020 0.00008 -0.88903 D37 -2.99072 0.00000 -0.00006 0.00022 0.00017 -2.99055 D38 1.23677 0.00000 -0.00009 0.00017 0.00008 1.23685 D39 -0.06861 -0.00000 -0.00003 -0.00008 -0.00011 -0.06872 D40 -3.12301 -0.00000 0.00006 -0.00013 -0.00007 -3.12309 D41 1.95887 -0.00000 -0.00016 -0.00002 -0.00017 1.95870 D42 -1.09553 -0.00000 -0.00006 -0.00008 -0.00014 -1.09567 D43 -2.20910 -0.00001 -0.00049 0.00010 -0.00039 -2.20950 D44 1.01968 -0.00001 -0.00040 0.00004 -0.00036 1.01932 D45 0.10161 0.00000 0.00042 0.00003 0.00045 0.10206 D46 -3.02853 0.00001 0.00017 0.00013 0.00030 -3.02823 D47 -1.95041 0.00000 0.00053 -0.00001 0.00052 -1.94989 D48 1.20263 0.00000 0.00028 0.00009 0.00037 1.20300 D49 2.23865 -0.00001 0.00080 -0.00016 0.00064 2.23930 D50 -0.89149 -0.00000 0.00055 -0.00006 0.00049 -0.89100 D51 -3.08631 0.00000 -0.00000 0.00010 0.00010 -3.08621 D52 -0.00677 0.00000 0.00009 0.00008 0.00017 -0.00660 D53 -0.02891 0.00000 -0.00010 0.00016 0.00006 -0.02885 D54 3.05063 0.00000 -0.00001 0.00014 0.00013 3.05076 D55 0.04266 -0.00001 -0.00003 -0.00022 -0.00026 0.04240 D56 3.13644 -0.00001 -0.00009 -0.00014 -0.00024 3.13621 D57 -3.01316 -0.00001 0.00006 -0.00028 -0.00022 -3.01338 D58 0.08062 -0.00001 -0.00000 -0.00020 -0.00020 0.08043 D59 3.13607 0.00000 -0.00020 0.00030 0.00010 3.13617 D60 -0.05430 0.00000 0.00011 0.00001 0.00012 -0.05417 D61 0.05423 0.00001 -0.00029 0.00032 0.00003 0.05426 D62 -3.13614 0.00000 0.00002 0.00003 0.00005 -3.13608 D63 -3.10096 -0.00001 0.00027 -0.00044 -0.00017 -3.10113 D64 0.08680 -0.00000 0.00007 -0.00030 -0.00023 0.08656 D65 0.09013 -0.00000 -0.00004 -0.00015 -0.00019 0.08994 D66 -3.00530 -0.00000 -0.00024 -0.00001 -0.00025 -3.00555 D67 -0.03933 0.00000 -0.00005 0.00011 0.00006 -0.03926 D68 3.05375 0.00000 0.00016 -0.00003 0.00013 3.05389 D69 3.04680 0.00001 0.00001 0.00014 0.00015 3.04695 D70 -0.04564 0.00000 0.00007 0.00006 0.00013 -0.04551 D71 0.08705 0.00001 -0.00057 0.00038 -0.00019 0.08686 D72 -3.11376 0.00001 -0.00028 0.00018 -0.00010 -3.11386 D73 -3.06583 0.00000 -0.00032 0.00028 -0.00004 -3.06587 D74 0.01655 0.00000 -0.00003 0.00008 0.00005 0.01660 D75 0.00275 -0.00000 -0.00034 0.00025 -0.00009 0.00266 D76 3.13385 -0.00000 -0.00013 0.00012 -0.00001 3.13384 D77 -3.13116 -0.00000 -0.00014 -0.00002 -0.00016 -3.13132 D78 -0.00007 -0.00000 0.00007 -0.00015 -0.00008 -0.00014 D79 -3.07688 -0.00001 -0.00110 -0.00035 -0.00145 -3.07833 D80 0.06547 -0.00001 -0.00108 -0.00033 -0.00141 0.06406 D81 0.07580 -0.00001 -0.00132 -0.00022 -0.00154 0.07426 D82 -3.06503 -0.00001 -0.00131 -0.00019 -0.00150 -3.06653 D83 -3.13846 0.00000 -0.00002 0.00002 -0.00000 -3.13846 D84 0.00855 -0.00000 -0.00011 -0.00001 -0.00011 0.00844 D85 0.00237 -0.00000 -0.00003 -0.00001 -0.00004 0.00233 D86 -3.13380 -0.00000 -0.00012 -0.00003 -0.00015 -3.13396 D87 3.13865 -0.00000 0.00002 -0.00002 -0.00000 3.13865 D88 -0.00145 -0.00000 -0.00000 -0.00001 -0.00002 -0.00146 D89 -0.00220 0.00000 0.00004 -0.00000 0.00004 -0.00216 D90 3.14089 0.00000 0.00001 0.00001 0.00002 3.14091 D91 -0.00079 0.00000 0.00002 0.00001 0.00002 -0.00077 D92 -3.14079 -0.00000 -0.00001 -0.00000 -0.00002 -3.14081 D93 3.13550 0.00000 0.00010 0.00003 0.00013 3.13563 D94 -0.00450 0.00000 0.00007 0.00002 0.00009 -0.00442 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00100 D96 3.14105 -0.00000 -0.00002 -0.00000 -0.00002 3.14103 D97 3.13901 0.00000 0.00003 0.00001 0.00004 3.13905 D98 -0.00213 0.00000 0.00001 0.00001 0.00002 -0.00211 D99 0.00117 0.00000 0.00000 -0.00001 -0.00000 0.00117 D100 -3.14125 0.00000 0.00001 -0.00000 0.00000 -3.14125 D101 -3.14088 0.00000 0.00002 -0.00000 0.00002 -3.14086 D102 -0.00011 0.00000 0.00003 -0.00000 0.00003 -0.00009 D103 0.00044 -0.00000 -0.00002 0.00001 -0.00001 0.00043 D104 3.14052 -0.00000 0.00000 -0.00001 -0.00000 3.14052 D105 -3.14032 0.00000 -0.00003 0.00001 -0.00002 -3.14034 D106 -0.00024 -0.00000 -0.00000 -0.00001 -0.00001 -0.00025 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004779 0.000006 NO RMS Displacement 0.000957 0.000004 NO Predicted change in Energy=-6.652552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230031 5.342258 7.761506 2 9 0 -0.197049 7.365856 1.419730 3 9 0 3.000242 10.100360 4.848434 4 8 0 2.759692 5.897912 5.089674 5 1 0 1.816159 5.708273 5.019178 6 7 0 4.873337 6.225708 1.528391 7 7 0 4.820574 8.232520 2.562074 8 7 0 4.705190 7.229735 3.460629 9 7 0 1.903683 7.715475 8.766790 10 7 0 -0.134628 9.172890 15.923603 11 6 0 4.922597 7.578060 1.423710 12 6 0 4.726803 6.045415 2.825399 13 6 0 4.442437 7.511864 4.847004 14 6 0 2.947685 7.290853 5.173605 15 6 0 2.061226 8.056972 4.149027 16 6 0 1.277927 7.347018 3.240135 17 6 0 0.553849 8.057589 2.300429 18 6 0 0.535882 9.449515 2.278201 19 6 0 1.345436 10.152417 3.152530 20 6 0 2.101084 9.442739 4.041024 21 6 0 2.593894 7.819296 6.500885 22 6 0 2.233759 7.103495 7.621377 23 6 0 1.789191 5.501607 9.373341 24 6 0 1.658885 6.846458 9.748742 25 6 0 1.277027 7.323582 11.083108 26 6 0 1.087858 6.439584 12.148346 27 6 0 0.724637 6.911132 13.395956 28 6 0 0.546532 8.283192 13.591887 29 6 0 0.735493 9.176208 12.532787 30 6 0 1.098190 8.694629 11.290029 31 6 0 0.170639 8.774204 14.879081 32 1 0 5.043552 8.093599 0.485541 33 1 0 4.636646 5.107723 3.345260 34 1 0 1.259722 6.268422 3.207108 35 1 0 -0.153999 9.937347 1.596114 36 1 0 2.604784 8.893222 6.621144 37 1 0 1.635028 4.627885 9.984615 38 1 0 1.226829 5.376630 12.015567 39 1 0 0.579980 6.225075 14.217191 40 1 0 0.596960 10.235800 12.689241 41 1 0 1.245975 9.374439 10.464368 42 1 0 4.721952 8.542131 5.031046 43 1 0 5.029310 6.846915 5.477194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085463 0.000000 3 F 5.631940 5.427356 0.000000 4 O 2.779924 4.936159 4.216235 0.000000 5 H 2.797431 4.444841 4.552102 0.964980 0.000000 6 N 6.827831 5.198130 5.435448 4.154237 4.669012 7 N 6.488345 5.218486 3.468411 4.010785 4.629870 8 N 5.309097 5.311849 3.615707 2.865746 3.618068 9 N 2.597934 7.649483 4.716315 4.190163 4.252189 10 N 9.321222 14.616141 11.547596 11.682319 11.606705 11 C 7.239916 5.124044 4.667567 4.576063 5.106217 12 C 5.576150 5.288080 4.849357 3.003036 3.660352 13 C 4.253968 5.769953 2.963147 2.344219 3.190598 14 C 3.318023 4.897607 2.828750 1.408073 1.951603 15 C 4.521965 3.609226 2.355070 2.456463 2.516666 16 C 5.036702 2.343028 3.624071 2.777829 2.477937 17 C 6.325027 1.348322 4.080451 4.160509 3.808452 18 C 7.057360 2.369766 3.619775 5.046146 4.811336 19 C 6.720327 3.625848 2.370060 4.884000 4.843177 20 C 5.538281 4.057837 1.375813 3.754895 3.870944 21 C 2.803084 5.814904 2.845868 2.389712 2.693834 22 C 1.766807 6.666189 4.154264 2.852990 2.982025 23 C 1.678614 8.407170 6.564294 4.410072 4.359148 24 C 2.556939 8.549077 6.033253 4.880413 4.867133 25 C 3.983328 9.775253 7.039256 6.336567 6.298502 26 C 4.664016 10.844914 8.387324 7.274151 7.203490 27 C 6.039421 12.020244 9.402643 8.611759 8.532802 28 C 6.743635 12.229302 9.261251 9.103586 9.040658 29 C 6.300630 11.298099 8.064268 8.381201 8.345581 30 C 4.996993 10.043211 6.862072 7.001902 6.982648 31 C 8.165735 13.537827 10.506151 10.526573 10.455877 32 H 8.271967 5.372729 5.218912 5.588837 6.054726 33 H 5.034881 5.671987 5.464775 2.681480 3.334337 34 H 4.747823 2.553676 4.517423 2.435414 1.976610 35 H 8.050497 2.577893 4.533585 6.083715 5.786532 36 H 3.748361 6.102280 2.180842 3.367682 3.651318 37 H 2.409683 9.176614 7.628378 5.180568 5.084842 38 H 4.370885 10.874567 8.765068 7.112622 7.028994 39 H 6.721451 12.871680 10.423488 9.389874 9.295088 40 H 7.134161 11.656282 8.201973 9.013773 8.989706 41 H 4.953011 9.376684 5.928164 6.577607 6.589080 42 H 4.889199 6.214643 2.329315 3.293296 4.058882 43 H 3.913826 6.636801 3.885532 2.490370 3.439566 6 7 8 9 10 6 N 0.000000 7 N 2.258003 0.000000 8 N 2.184007 1.351405 0.000000 9 N 7.964463 6.875615 6.019944 0.000000 10 N 15.523779 14.281763 13.510196 7.582792 0.000000 11 C 1.357291 1.317042 2.077893 7.940627 15.439103 12 C 1.317653 2.204895 1.344097 6.786695 14.317037 13 C 3.585118 2.425539 1.438983 4.674553 12.099568 14 C 4.257964 3.348813 2.454964 3.765796 11.340421 15 C 4.257843 3.187984 2.854603 4.633052 12.029450 16 C 4.136952 3.714059 3.436351 5.574159 12.891838 17 C 4.754977 4.278318 4.389196 6.614599 13.686079 18 C 5.456066 4.463210 4.869157 6.854163 13.664666 19 C 5.522948 4.013879 4.463736 6.145749 12.893811 20 C 4.934369 3.323785 3.466355 5.035402 12.094085 21 C 5.697462 4.543467 3.748107 2.370969 9.902760 22 C 6.697937 5.793346 4.841046 1.339941 8.877984 23 C 8.460468 7.939807 6.815397 2.298309 7.751472 24 C 8.848289 7.972807 6.997660 1.333922 6.837973 25 C 10.267979 9.273129 8.358426 2.431380 5.370577 26 C 11.276481 10.442432 9.443826 3.705184 4.818506 27 C 12.590498 11.657434 10.707802 4.844203 3.498983 28 C 12.980078 11.829065 11.002118 5.044376 2.586974 29 C 12.121218 10.816356 10.092140 4.204895 3.500679 30 C 10.753460 9.499837 8.743905 2.823880 4.818565 31 C 14.382320 13.176645 12.382591 6.440842 1.158949 32 H 2.146048 2.093086 3.116393 8.864583 16.319074 33 H 2.146376 3.226696 2.126250 6.607756 14.053659 34 H 3.984736 4.117452 3.586034 5.780892 13.118284 35 H 6.249396 5.346577 5.866796 7.783917 14.347881 36 H 6.180461 4.671435 4.143398 2.546061 9.701460 37 H 9.194967 8.845068 7.665371 3.329938 7.685071 38 H 11.135476 10.509027 9.419127 4.059912 5.615861 39 H 13.395468 12.564005 11.564182 5.803478 3.480247 40 H 12.606856 11.153993 10.539509 4.842023 3.482254 41 H 10.145144 8.748028 8.100511 2.463029 5.634708 42 H 4.202062 2.490262 2.046674 4.752030 11.942865 43 H 4.000409 3.234408 2.078013 4.620106 11.882923 11 12 13 14 15 11 C 0.000000 12 C 2.086161 0.000000 13 C 3.457439 2.513608 0.000000 14 C 4.247880 3.198507 1.545897 0.000000 15 C 3.980472 3.592165 2.540567 1.556441 0.000000 16 C 4.078775 3.709572 3.552933 2.555299 1.394159 17 C 4.481579 4.662401 4.680169 3.817522 2.385267 18 C 4.845180 5.426890 5.061068 4.342807 2.786725 19 C 4.734154 5.329927 4.408534 3.852336 2.428219 20 C 4.276482 4.462506 3.140035 2.574896 1.390541 21 C 5.590953 4.604905 2.499389 1.471765 2.423110 22 C 6.772455 5.507831 3.569617 2.556634 3.605010 23 C 8.793551 7.197280 5.618591 4.709702 5.822143 24 C 8.971802 7.614885 5.676087 4.773926 5.743173 25 C 10.327580 9.040156 6.996017 6.141204 7.016716 26 C 11.446360 10.015719 8.106329 7.268467 8.219032 27 C 12.704423 11.335937 9.341707 8.526030 9.413029 28 C 12.950356 11.764335 9.604478 8.810094 9.566247 29 C 11.979045 10.952890 8.693832 7.912390 8.561407 30 C 10.640352 9.583065 7.354964 6.542314 7.233807 31 C 14.319877 13.171794 10.976535 10.203361 10.918919 32 H 1.077298 3.125752 4.440959 5.197596 4.724060 33 H 3.142720 1.075941 2.841275 3.310814 3.997111 34 H 4.279289 3.495151 3.790129 2.785981 2.174518 35 H 5.600695 6.362429 6.130129 5.424280 3.867867 36 H 5.840825 5.198139 2.903909 2.186444 2.665733 37 H 9.633314 7.926086 6.526402 5.653343 6.781915 38 H 11.432079 9.856788 8.141723 7.310132 8.352419 39 H 13.577999 12.124411 10.216398 9.408950 10.340109 40 H 12.356655 11.485221 9.149218 8.407342 8.934575 41 H 9.923610 9.030637 6.726167 5.935429 6.502606 42 H 3.739327 3.331440 1.083259 2.175786 2.844785 43 H 4.120278 2.786741 1.087987 2.149979 3.469551 16 17 18 19 20 16 C 0.000000 17 C 1.382840 0.000000 18 C 2.428258 1.392218 0.000000 19 C 2.807578 2.396036 1.383438 0.000000 20 C 2.389782 2.709658 2.357424 1.365308 0.000000 21 C 3.547860 4.675724 4.972332 4.267737 2.988201 22 C 4.490902 5.660819 6.077509 5.482301 4.278854 23 C 6.425197 7.621365 8.215702 7.779809 6.638027 24 C 6.538935 7.626619 7.990371 7.384959 6.286037 25 C 7.843009 8.842918 9.088194 8.420276 7.400057 26 C 8.956327 9.994227 10.333640 9.735305 8.704840 27 C 10.180218 11.155907 11.405415 10.761928 9.788688 28 C 10.419700 11.293714 11.373650 10.635432 9.745777 29 C 9.486493 10.294923 10.260169 9.450620 8.604993 30 C 8.163894 9.028568 9.060855 8.270742 7.356191 31 C 11.778286 12.604875 12.624247 11.865564 11.028918 32 H 4.724945 4.842783 5.036985 5.002762 4.808301 33 H 4.038129 5.144183 6.066797 6.026453 5.070062 34 H 1.079254 2.126368 3.392073 3.885323 3.388155 35 H 3.385708 2.128520 1.085891 2.171863 3.362680 36 H 3.947470 4.855224 4.842620 3.899078 2.685648 37 H 7.280743 8.484017 9.156694 8.791001 7.663309 38 H 8.994068 10.100710 10.577433 10.068546 8.993937 39 H 11.056294 12.056865 12.366828 11.765910 10.780607 40 H 9.904262 10.614795 10.440869 9.566401 8.813796 41 H 7.503399 8.298375 8.217250 7.353782 6.480372 42 H 4.061646 5.006409 5.091628 4.186012 2.942820 43 H 4.396295 5.620259 6.099014 5.468211 4.168380 21 22 23 24 25 21 C 0.000000 22 C 1.377523 0.000000 23 C 3.777596 2.415174 0.000000 24 C 3.516992 2.218611 1.402330 0.000000 25 C 4.793395 3.598244 2.550531 1.467649 0.000000 26 C 6.005461 4.716706 3.012029 2.499943 1.397129 27 C 7.201451 5.971618 4.393343 3.765524 2.413404 28 C 7.395215 6.315490 5.203609 4.251035 2.783603 29 C 6.455905 5.537408 4.959341 3.745836 2.413929 30 C 5.093059 4.156951 3.787686 2.470968 1.398059 31 C 8.773721 7.728001 6.606267 5.679036 4.211628 32 H 6.500802 7.732748 9.813372 9.940736 11.273334 33 H 4.635022 5.295483 6.678391 7.272884 8.721890 34 H 3.877395 4.596941 6.236247 6.579243 7.946386 35 H 6.007814 7.073605 9.161715 8.905363 9.943976 36 H 1.080693 2.083566 4.443290 3.855624 4.912823 37 H 4.820882 3.474481 1.077410 2.231204 2.932854 38 H 6.184432 4.827513 2.704298 2.735975 2.159311 39 H 8.132574 6.856484 5.044648 4.638662 3.393386 40 H 6.937074 6.178486 5.901626 4.611058 3.394579 41 H 4.465933 3.770345 4.060080 2.659568 2.142386 42 H 2.685433 3.869185 6.058169 5.874892 7.069641 43 H 2.815087 3.532486 5.242918 5.441130 6.762626 26 27 28 29 30 26 C 0.000000 27 C 1.382324 0.000000 28 C 2.403277 1.397376 0.000000 29 C 2.785870 2.423995 1.398170 0.000000 30 C 2.412891 2.784840 2.402531 1.381272 0.000000 31 C 3.707918 2.444915 1.428025 2.446582 3.707826 32 H 12.425952 13.664922 13.857686 12.840076 11.517990 33 H 9.584470 10.934925 11.480680 10.778785 9.407759 34 H 8.944527 10.223112 10.602433 9.782552 8.440746 35 H 11.185980 12.213364 12.129532 10.999151 9.853137 36 H 6.234690 7.304911 7.293819 6.206597 4.909965 37 H 2.874609 4.204673 5.249620 5.290518 4.304731 38 H 1.080191 2.124233 3.375751 3.865970 3.398834 39 H 2.141045 1.079826 2.151271 3.401557 3.864649 40 H 3.865851 3.401348 2.151741 1.080002 2.141082 41 H 3.387353 3.864439 3.385472 2.139683 1.079676 42 H 8.263371 9.413311 9.528337 8.518805 7.233933 43 H 7.759203 9.013386 9.381175 8.581600 7.256501 31 32 33 34 35 31 C 0.000000 32 H 15.211262 0.000000 33 H 12.900284 4.154398 0.000000 34 H 11.987494 5.005553 3.573503 0.000000 35 H 13.337747 5.625594 7.023892 4.249108 0.000000 36 H 8.610038 6.650760 5.402766 4.511586 5.826835 37 H 6.579680 10.670596 7.302122 6.983325 10.087515 38 H 4.567139 12.445513 9.320589 8.853549 11.457391 39 H 2.665280 14.559295 11.657782 11.031131 13.176162 40 H 2.667097 13.164023 11.398518 10.300010 11.122521 41 H 4.583265 10.753564 8.965668 7.894007 8.995705 42 H 10.851364 4.578889 3.826788 4.525874 6.125380 43 H 10.757165 5.145000 2.779229 4.438213 7.174973 36 37 38 39 40 36 H 0.000000 37 H 5.517832 0.000000 38 H 6.585209 2.202728 0.000000 39 H 8.301733 4.645303 2.446512 0.000000 40 H 6.531131 6.311996 4.945918 4.291949 0.000000 41 H 4.104668 4.786575 4.288247 4.944262 2.472494 42 H 2.670969 7.027679 8.427326 10.339727 8.861830 43 H 3.372583 6.063175 7.705253 9.827042 9.118327 41 42 43 41 H 0.000000 42 H 6.503549 0.000000 43 H 6.750845 1.779684 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355618 0.0584406 0.0556429 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2058125139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1706180351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001206 -0.000642 0.000295 Rot= 1.000000 0.000010 -0.000004 -0.000045 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1689 217. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508983 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005460 -0.000005233 -0.000013620 2 9 -0.000004469 0.000008133 0.000006208 3 9 0.000006382 0.000019337 0.000010613 4 8 0.000004443 0.000033011 -0.000012132 5 1 -0.000005452 0.000000634 0.000012722 6 7 0.000007143 -0.000000255 0.000019128 7 7 0.000009687 0.000007475 0.000008587 8 7 -0.000023377 0.000013627 0.000005371 9 7 -0.000008543 -0.000016626 0.000002766 10 7 0.000000384 -0.000001989 0.000000500 11 6 -0.000014365 -0.000014914 0.000003884 12 6 0.000002528 -0.000009160 -0.000032252 13 6 0.000015877 -0.000012706 -0.000009324 14 6 0.000029799 -0.000028034 -0.000014526 15 6 -0.000012778 0.000008360 -0.000008022 16 6 -0.000005508 -0.000006681 0.000006975 17 6 0.000004488 -0.000002724 0.000000843 18 6 0.000001167 0.000000965 0.000001292 19 6 0.000005517 0.000009774 -0.000000143 20 6 -0.000021491 -0.000016682 -0.000016119 21 6 -0.000013304 0.000010345 0.000020810 22 6 -0.000007364 0.000019602 -0.000001251 23 6 -0.000003723 0.000006626 0.000024564 24 6 0.000005639 -0.000003980 -0.000019170 25 6 0.000002033 -0.000009224 0.000003512 26 6 -0.000003830 0.000005432 0.000003111 27 6 0.000003460 -0.000006383 -0.000004907 28 6 -0.000004454 0.000007221 0.000011331 29 6 0.000003514 -0.000007706 -0.000003792 30 6 0.000006186 0.000004304 0.000006135 31 6 0.000011422 -0.000000839 -0.000002018 32 1 -0.000002391 0.000001774 0.000001841 33 1 -0.000004507 0.000000057 -0.000005039 34 1 0.000002579 0.000004341 -0.000000487 35 1 0.000003667 0.000000923 0.000002699 36 1 0.000004108 -0.000007898 -0.000006742 37 1 0.000002804 0.000000746 -0.000002099 38 1 -0.000001679 0.000000840 0.000000539 39 1 0.000001163 0.000000928 0.000001253 40 1 0.000003140 -0.000000475 0.000002567 41 1 0.000003002 -0.000002517 -0.000001393 42 1 -0.000008080 -0.000008949 -0.000004850 43 1 -0.000000276 -0.000001477 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033011 RMS 0.000010071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032941 RMS 0.000006439 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= -7.36D-08 DEPred=-6.65D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.60D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00181 0.00416 0.00736 0.01081 0.01216 Eigenvalues --- 0.01234 0.01494 0.01631 0.01724 0.01838 Eigenvalues --- 0.01852 0.01896 0.02057 0.02116 0.02118 Eigenvalues --- 0.02127 0.02181 0.02183 0.02192 0.02211 Eigenvalues --- 0.02225 0.02225 0.02246 0.02255 0.02258 Eigenvalues --- 0.02277 0.02295 0.02300 0.02374 0.02451 Eigenvalues --- 0.02503 0.02545 0.02557 0.03583 0.04084 Eigenvalues --- 0.05464 0.05538 0.06152 0.06547 0.07825 Eigenvalues --- 0.08295 0.08371 0.09194 0.11881 0.12715 Eigenvalues --- 0.15852 0.15931 0.15964 0.16000 0.16002 Eigenvalues --- 0.16005 0.16012 0.16028 0.16088 0.16150 Eigenvalues --- 0.16197 0.18150 0.19086 0.22025 0.22124 Eigenvalues --- 0.22993 0.23036 0.23400 0.23610 0.23761 Eigenvalues --- 0.23904 0.24060 0.24844 0.24972 0.24998 Eigenvalues --- 0.25034 0.25268 0.25629 0.25866 0.27239 Eigenvalues --- 0.28072 0.28323 0.31896 0.33269 0.34804 Eigenvalues --- 0.34891 0.35451 0.35506 0.35736 0.35805 Eigenvalues --- 0.35876 0.35904 0.35948 0.36039 0.36139 Eigenvalues --- 0.36308 0.36357 0.36681 0.38785 0.40133 Eigenvalues --- 0.40804 0.41437 0.41996 0.42239 0.42962 Eigenvalues --- 0.43740 0.44929 0.45720 0.46171 0.46353 Eigenvalues --- 0.47140 0.47168 0.47277 0.47854 0.49101 Eigenvalues --- 0.50236 0.50465 0.52287 0.52475 0.54094 Eigenvalues --- 0.54207 0.54971 0.55606 0.57062 0.59349 Eigenvalues --- 0.60637 0.67695 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.05886664D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.12435 -0.75591 -0.49633 -0.03126 0.15915 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00103180 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33878 0.00001 -0.00010 0.00006 -0.00004 3.33875 R2 3.17212 0.00001 0.00005 -0.00000 0.00005 3.17217 R3 2.54796 -0.00001 0.00005 -0.00002 0.00004 2.54800 R4 2.59991 0.00002 -0.00002 0.00003 0.00001 2.59992 R5 1.82355 0.00000 0.00004 -0.00002 0.00002 1.82357 R6 2.66087 -0.00003 -0.00014 0.00001 -0.00014 2.66074 R7 2.56491 -0.00001 -0.00003 0.00001 -0.00001 2.56489 R8 2.49000 -0.00002 -0.00000 -0.00002 -0.00002 2.48998 R9 2.55378 -0.00001 -0.00000 -0.00000 -0.00001 2.55378 R10 2.48885 0.00000 0.00001 -0.00001 0.00000 2.48885 R11 2.53998 0.00002 0.00003 0.00000 0.00003 2.54000 R12 2.71928 -0.00001 -0.00002 -0.00002 -0.00004 2.71925 R13 2.53212 -0.00000 0.00006 -0.00003 0.00003 2.53215 R14 2.52075 -0.00000 -0.00002 0.00000 -0.00002 2.52072 R15 2.19010 -0.00000 -0.00001 0.00001 -0.00000 2.19009 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92132 -0.00000 0.00017 -0.00007 0.00010 2.92142 R19 2.04706 -0.00001 -0.00000 -0.00001 -0.00002 2.04705 R20 2.05600 0.00000 0.00002 -0.00001 0.00001 2.05600 R21 2.94125 0.00001 0.00005 0.00004 0.00009 2.94134 R22 2.78123 0.00002 -0.00006 0.00007 0.00001 2.78124 R23 2.63458 -0.00001 -0.00001 -0.00000 -0.00001 2.63457 R24 2.62774 0.00001 -0.00010 0.00006 -0.00004 2.62770 R25 2.61319 -0.00000 -0.00001 0.00000 -0.00000 2.61319 R26 2.03950 -0.00000 -0.00000 -0.00001 -0.00001 2.03948 R27 2.63091 -0.00000 -0.00004 0.00001 -0.00003 2.63088 R28 2.61432 -0.00000 0.00002 -0.00001 0.00001 2.61433 R29 2.05204 -0.00000 -0.00001 -0.00001 -0.00001 2.05203 R30 2.58006 -0.00000 0.00005 -0.00003 0.00003 2.58009 R31 2.60314 0.00000 -0.00001 0.00002 0.00001 2.60315 R32 2.04221 -0.00001 0.00000 -0.00002 -0.00001 2.04220 R33 2.65002 -0.00001 0.00005 -0.00004 0.00002 2.65004 R34 2.03601 -0.00000 -0.00001 0.00000 -0.00001 2.03600 R35 2.77346 0.00001 0.00003 -0.00000 0.00003 2.77348 R36 2.64019 0.00000 0.00002 -0.00001 0.00001 2.64020 R37 2.64195 0.00000 0.00002 -0.00001 0.00001 2.64196 R38 2.61221 -0.00000 -0.00003 0.00001 -0.00001 2.61220 R39 2.04127 -0.00000 -0.00000 -0.00000 -0.00001 2.04126 R40 2.64066 0.00000 -0.00000 0.00001 0.00000 2.64066 R41 2.04058 -0.00000 0.00001 -0.00001 0.00000 2.04058 R42 2.64216 -0.00000 -0.00001 0.00000 -0.00001 2.64215 R43 2.69858 -0.00000 0.00002 -0.00002 0.00000 2.69858 R44 2.61023 -0.00000 -0.00001 0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00001 -0.00001 0.00000 2.04091 R46 2.04029 0.00000 -0.00000 0.00000 -0.00000 2.04029 A1 1.55288 0.00000 0.00004 -0.00002 0.00002 1.55290 A2 1.90637 -0.00000 0.00003 -0.00002 0.00001 1.90638 A3 1.78880 -0.00000 -0.00002 0.00002 -0.00000 1.78880 A4 1.78502 -0.00001 -0.00002 -0.00001 -0.00003 1.78499 A5 1.91581 0.00000 -0.00001 0.00002 0.00001 1.91582 A6 2.10680 -0.00001 0.00004 -0.00004 -0.00000 2.10680 A7 2.25366 0.00001 -0.00007 0.00004 -0.00002 2.25364 A8 1.95728 0.00001 0.00001 0.00000 0.00001 1.95729 A9 2.01046 0.00001 0.00004 -0.00001 0.00003 2.01049 A10 2.15082 -0.00000 -0.00002 0.00002 0.00000 2.15082 A11 2.12188 -0.00001 -0.00002 -0.00001 -0.00003 2.12185 A12 1.92456 0.00000 0.00002 -0.00003 -0.00001 1.92455 A13 2.21951 -0.00000 -0.00004 0.00002 -0.00002 2.21949 A14 2.13911 0.00000 0.00002 0.00001 0.00003 2.13914 A15 1.93058 -0.00000 0.00008 -0.00006 0.00003 1.93060 A16 1.87868 -0.00000 0.00002 -0.00001 0.00001 1.87869 A17 1.91742 0.00000 -0.00000 0.00002 0.00002 1.91744 A18 1.92791 -0.00000 -0.00008 0.00002 -0.00006 1.92785 A19 1.88790 0.00000 -0.00009 0.00004 -0.00005 1.88785 A20 1.92163 0.00000 0.00007 -0.00001 0.00006 1.92169 A21 1.83168 -0.00001 0.00008 -0.00011 -0.00003 1.83164 A22 1.95159 -0.00000 -0.00001 -0.00004 -0.00005 1.95154 A23 1.95720 -0.00000 0.00015 -0.00008 0.00008 1.95727 A24 1.91905 0.00001 -0.00014 0.00008 -0.00006 1.91899 A25 1.95156 0.00001 -0.00033 0.00021 -0.00012 1.95144 A26 1.85460 -0.00001 0.00023 -0.00006 0.00017 1.85478 A27 2.09265 -0.00002 -0.00006 -0.00005 -0.00011 2.09254 A28 2.12391 0.00002 -0.00005 0.00009 0.00004 2.12395 A29 2.06344 -0.00000 0.00010 -0.00004 0.00006 2.06350 A30 2.06637 -0.00000 -0.00010 0.00004 -0.00006 2.06632 A31 2.13928 -0.00000 0.00005 -0.00005 0.00000 2.13928 A32 2.07591 0.00000 0.00005 0.00000 0.00005 2.07596 A33 2.06219 0.00000 -0.00003 0.00003 -0.00000 2.06219 A34 2.08899 -0.00001 -0.00006 0.00001 -0.00005 2.08894 A35 2.13099 0.00000 0.00008 -0.00003 0.00005 2.13104 A36 2.08327 0.00000 -0.00002 0.00002 -0.00001 2.08326 A37 2.05712 -0.00000 0.00009 -0.00004 0.00005 2.05717 A38 2.14182 -0.00000 -0.00006 0.00003 -0.00003 2.14179 A39 2.06128 -0.00001 -0.00001 0.00001 -0.00000 2.06128 A40 2.03700 0.00001 -0.00000 0.00005 0.00005 2.03705 A41 2.08882 -0.00002 0.00003 -0.00006 -0.00003 2.08879 A42 2.15638 0.00000 -0.00002 0.00001 -0.00002 2.15637 A43 2.22664 -0.00001 -0.00006 0.00002 -0.00004 2.22660 A44 2.04287 -0.00000 0.00004 -0.00004 0.00001 2.04288 A45 2.01362 0.00001 0.00001 0.00002 0.00003 2.01365 A46 1.96813 -0.00001 -0.00001 -0.00001 -0.00001 1.96812 A47 2.19328 -0.00001 -0.00000 -0.00001 -0.00001 2.19327 A48 2.12046 0.00002 0.00001 0.00002 0.00003 2.12048 A49 1.95249 -0.00000 -0.00005 0.00001 -0.00004 1.95245 A50 2.10062 0.00000 -0.00002 -0.00001 -0.00003 2.10059 A51 2.23006 0.00000 0.00007 0.00000 0.00007 2.23013 A52 1.99397 0.00000 0.00001 0.00001 0.00002 1.99399 A53 2.10046 -0.00000 -0.00001 -0.00002 -0.00003 2.10044 A54 2.18871 -0.00000 0.00000 0.00001 0.00001 2.18872 A55 2.12086 0.00001 0.00002 0.00003 0.00004 2.12090 A56 2.07906 -0.00001 0.00001 -0.00002 -0.00002 2.07904 A57 2.08327 -0.00001 -0.00002 -0.00000 -0.00003 2.08324 A58 2.10352 0.00000 0.00002 -0.00000 0.00002 2.10354 A59 2.10771 -0.00000 0.00000 0.00000 0.00001 2.10772 A60 2.07194 -0.00000 -0.00002 -0.00000 -0.00003 2.07192 A61 2.08862 0.00000 -0.00000 0.00001 0.00000 2.08862 A62 2.10004 0.00000 0.00001 0.00000 0.00001 2.10004 A63 2.09453 -0.00000 -0.00000 -0.00001 -0.00001 2.09452 A64 2.09867 -0.00001 -0.00000 -0.00001 -0.00002 2.09865 A65 2.09156 0.00000 0.00001 0.00000 0.00001 2.09158 A66 2.09295 0.00000 -0.00001 0.00001 0.00000 2.09296 A67 2.08786 0.00000 0.00001 0.00000 0.00001 2.08788 A68 2.09389 -0.00000 -0.00001 -0.00000 -0.00001 2.09388 A69 2.10143 -0.00000 -0.00000 0.00000 -0.00000 2.10143 A70 2.10443 0.00000 -0.00000 0.00001 0.00001 2.10444 A71 2.07920 -0.00000 0.00001 -0.00002 -0.00001 2.07919 A72 2.09955 0.00000 -0.00000 0.00001 0.00000 2.09956 A73 3.14179 -0.00000 0.00005 -0.00006 -0.00001 3.14178 A74 3.14137 -0.00001 0.00025 -0.00024 0.00001 3.14138 D1 -0.00553 -0.00000 0.00003 -0.00012 -0.00009 -0.00562 D2 3.08139 -0.00000 0.00011 -0.00018 -0.00008 3.08131 D3 0.00159 0.00000 -0.00001 0.00013 0.00012 0.00171 D4 3.13621 0.00000 0.00015 0.00006 0.00022 3.13643 D5 -2.84766 -0.00000 -0.00105 -0.00002 -0.00107 -2.84873 D6 -0.76784 -0.00000 -0.00117 -0.00002 -0.00119 -0.76902 D7 1.31333 -0.00002 -0.00078 -0.00017 -0.00095 1.31238 D8 0.00321 0.00001 -0.00005 0.00021 0.00015 0.00336 D9 3.13698 0.00000 0.00003 -0.00004 -0.00001 3.13697 D10 -0.01146 -0.00000 0.00000 -0.00011 -0.00010 -0.01156 D11 3.13324 -0.00000 0.00004 -0.00008 -0.00003 3.13321 D12 -0.01300 0.00000 -0.00007 0.00014 0.00007 -0.01293 D13 -3.03958 -0.00000 0.00023 -0.00006 0.00016 -3.03941 D14 0.00605 -0.00001 0.00008 -0.00022 -0.00014 0.00592 D15 -3.12786 -0.00000 -0.00001 0.00003 0.00002 -3.12784 D16 0.01620 0.00000 0.00004 -0.00002 0.00003 0.01622 D17 -3.12834 -0.00000 0.00000 -0.00005 -0.00004 -3.12838 D18 3.03026 0.00000 -0.00028 0.00020 -0.00008 3.03018 D19 -0.11427 0.00000 -0.00032 0.00017 -0.00015 -0.11442 D20 1.75743 -0.00000 -0.00007 0.00014 0.00007 1.75750 D21 -0.35033 0.00001 -0.00004 0.00017 0.00013 -0.35021 D22 -2.44278 0.00000 -0.00013 0.00017 0.00004 -2.44274 D23 -1.24450 -0.00000 0.00028 -0.00010 0.00019 -1.24431 D24 2.93092 0.00000 0.00032 -0.00007 0.00024 2.93117 D25 0.83848 -0.00000 0.00022 -0.00007 0.00016 0.83864 D26 0.00807 -0.00000 -0.00005 0.00008 0.00003 0.00810 D27 -3.08143 0.00000 -0.00012 0.00014 0.00002 -3.08141 D28 -0.00695 0.00000 0.00005 0.00002 0.00007 -0.00688 D29 -3.13871 0.00000 -0.00001 -0.00002 -0.00003 -3.13873 D30 1.21168 0.00000 -0.00008 0.00001 -0.00007 1.21161 D31 -0.88984 0.00001 -0.00005 0.00008 0.00003 -0.88981 D32 -2.94563 0.00000 -0.00003 -0.00003 -0.00007 -2.94570 D33 -2.99329 -0.00000 -0.00005 -0.00004 -0.00009 -2.99338 D34 1.18837 0.00000 -0.00002 0.00004 0.00002 1.18839 D35 -0.86742 -0.00000 -0.00000 -0.00008 -0.00008 -0.86750 D36 -0.88903 -0.00000 -0.00007 -0.00001 -0.00008 -0.88911 D37 -2.99055 0.00000 -0.00004 0.00007 0.00003 -2.99052 D38 1.23685 -0.00000 -0.00003 -0.00005 -0.00008 1.23677 D39 -0.06872 -0.00000 -0.00008 -0.00002 -0.00010 -0.06881 D40 -3.12309 -0.00000 -0.00000 -0.00004 -0.00004 -3.12313 D41 1.95870 -0.00001 -0.00007 -0.00013 -0.00020 1.95849 D42 -1.09567 -0.00001 0.00000 -0.00015 -0.00015 -1.09582 D43 -2.20950 0.00001 -0.00041 0.00013 -0.00028 -2.20977 D44 1.01932 0.00001 -0.00034 0.00012 -0.00022 1.01910 D45 0.10206 0.00000 0.00045 -0.00011 0.00034 0.10240 D46 -3.02823 0.00000 0.00033 -0.00002 0.00030 -3.02793 D47 -1.94989 0.00000 0.00047 -0.00007 0.00041 -1.94949 D48 1.20300 0.00000 0.00035 0.00003 0.00037 1.20338 D49 2.23930 -0.00001 0.00068 -0.00025 0.00044 2.23973 D50 -0.89100 -0.00001 0.00056 -0.00016 0.00041 -0.89059 D51 -3.08621 0.00000 0.00018 -0.00000 0.00017 -3.08604 D52 -0.00660 -0.00000 0.00024 -0.00008 0.00016 -0.00644 D53 -0.02885 0.00000 0.00010 0.00002 0.00012 -0.02873 D54 3.05076 0.00000 0.00017 -0.00006 0.00011 3.05087 D55 0.04240 -0.00001 -0.00034 -0.00000 -0.00035 0.04206 D56 3.13621 -0.00001 -0.00037 -0.00001 -0.00038 3.13582 D57 -3.01338 -0.00000 -0.00027 -0.00002 -0.00028 -3.01366 D58 0.08043 -0.00000 -0.00029 -0.00003 -0.00032 0.08011 D59 3.13617 0.00000 0.00024 -0.00015 0.00009 3.13626 D60 -0.05417 0.00000 0.00016 -0.00000 0.00015 -0.05402 D61 0.05426 0.00000 0.00018 -0.00007 0.00011 0.05437 D62 -3.13608 0.00000 0.00009 0.00007 0.00017 -3.13591 D63 -3.10113 -0.00000 -0.00033 0.00014 -0.00019 -3.10132 D64 0.08656 -0.00000 -0.00036 0.00010 -0.00026 0.08630 D65 0.08994 -0.00000 -0.00025 -0.00000 -0.00025 0.08969 D66 -3.00555 -0.00000 -0.00028 -0.00004 -0.00032 -3.00588 D67 -0.03926 0.00000 0.00006 -0.00000 0.00006 -0.03920 D68 3.05389 0.00000 0.00011 0.00004 0.00014 3.05403 D69 3.04695 0.00000 0.00018 0.00001 0.00019 3.04714 D70 -0.04551 0.00000 0.00021 0.00002 0.00023 -0.04528 D71 0.08686 0.00001 -0.00010 0.00016 0.00006 0.08693 D72 -3.11386 0.00000 -0.00002 0.00009 0.00007 -3.11378 D73 -3.06587 0.00000 0.00002 0.00007 0.00009 -3.06577 D74 0.01660 0.00000 0.00010 0.00000 0.00010 0.01670 D75 0.00266 -0.00000 -0.00002 -0.00012 -0.00014 0.00252 D76 3.13384 -0.00000 0.00004 -0.00008 -0.00004 3.13380 D77 -3.13132 -0.00000 -0.00020 -0.00004 -0.00024 -3.13156 D78 -0.00014 -0.00000 -0.00014 -0.00000 -0.00014 -0.00028 D79 -3.07833 -0.00001 -0.00178 -0.00010 -0.00188 -3.08022 D80 0.06406 -0.00001 -0.00173 -0.00010 -0.00183 0.06223 D81 0.07426 -0.00001 -0.00184 -0.00015 -0.00199 0.07227 D82 -3.06653 -0.00001 -0.00179 -0.00015 -0.00194 -3.06847 D83 -3.13846 0.00000 -0.00000 0.00001 0.00001 -3.13845 D84 0.00844 -0.00000 -0.00013 0.00000 -0.00013 0.00831 D85 0.00233 -0.00000 -0.00006 0.00001 -0.00004 0.00229 D86 -3.13396 -0.00000 -0.00019 0.00000 -0.00018 -3.13414 D87 3.13865 -0.00000 -0.00001 -0.00001 -0.00001 3.13864 D88 -0.00146 -0.00000 -0.00002 -0.00001 -0.00003 -0.00149 D89 -0.00216 -0.00000 0.00005 -0.00001 0.00004 -0.00212 D90 3.14091 0.00000 0.00003 -0.00001 0.00003 3.14094 D91 -0.00077 -0.00000 0.00003 -0.00001 0.00002 -0.00075 D92 -3.14081 -0.00000 -0.00002 -0.00001 -0.00003 -3.14084 D93 3.13563 0.00000 0.00016 -0.00000 0.00016 3.13579 D94 -0.00442 0.00000 0.00011 0.00000 0.00011 -0.00430 D95 -0.00100 0.00000 -0.00000 0.00001 0.00001 -0.00099 D96 3.14103 0.00000 -0.00004 0.00002 -0.00001 3.14101 D97 3.13905 0.00000 0.00005 0.00000 0.00005 3.13911 D98 -0.00211 0.00000 0.00002 0.00001 0.00003 -0.00208 D99 0.00117 -0.00000 -0.00001 -0.00000 -0.00001 0.00116 D100 -3.14125 0.00000 -0.00000 0.00001 0.00000 -3.14124 D101 -3.14086 -0.00000 0.00003 -0.00002 0.00001 -3.14084 D102 -0.00009 -0.00000 0.00003 -0.00001 0.00003 -0.00006 D103 0.00043 0.00000 -0.00002 0.00000 -0.00001 0.00041 D104 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D105 -3.14034 -0.00000 -0.00002 -0.00001 -0.00003 -3.14037 D106 -0.00025 -0.00000 -0.00001 -0.00001 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.005615 0.000006 NO RMS Displacement 0.001032 0.000004 NO Predicted change in Energy=-5.228833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.230880 5.342367 7.761732 2 9 0 -0.196429 7.365154 1.418820 3 9 0 2.998887 10.100678 4.848616 4 8 0 2.759439 5.898123 5.089604 5 1 0 1.815871 5.708286 5.019970 6 7 0 4.873349 6.225955 1.528662 7 7 0 4.820466 8.232820 2.562271 8 7 0 4.705007 7.230059 3.460840 9 7 0 1.903439 7.715472 8.766881 10 7 0 -0.134588 9.172800 15.923761 11 6 0 4.922501 7.578300 1.423939 12 6 0 4.726675 6.045702 2.825648 13 6 0 4.442021 7.512215 4.847145 14 6 0 2.947209 7.291019 5.173589 15 6 0 2.060820 8.056985 4.148764 16 6 0 1.277987 7.346748 3.239698 17 6 0 0.554138 8.057106 2.299658 18 6 0 0.536059 9.449009 2.277110 19 6 0 1.345091 10.152170 3.151720 20 6 0 2.100386 9.442736 4.040730 21 6 0 2.593377 7.819455 6.500866 22 6 0 2.233715 7.103576 7.621464 23 6 0 1.790251 5.501591 9.373664 24 6 0 1.659202 6.846418 9.748924 25 6 0 1.277273 7.323498 11.083300 26 6 0 1.086493 6.439366 12.148145 27 6 0 0.723227 6.910904 13.395738 28 6 0 0.546669 8.283108 13.592074 29 6 0 0.737214 9.176255 12.533373 30 6 0 1.099947 8.694685 11.290624 31 6 0 0.170716 8.774124 14.879249 32 1 0 5.043530 8.093815 0.485768 33 1 0 4.636513 5.108014 3.345515 34 1 0 1.260009 6.268152 3.206813 35 1 0 -0.153432 9.936669 1.594515 36 1 0 2.603847 8.893389 6.621019 37 1 0 1.636838 4.627813 9.985040 38 1 0 1.224102 5.376279 12.015048 39 1 0 0.577302 6.224731 14.216654 40 1 0 0.599878 10.235959 12.690138 41 1 0 1.248946 9.374606 10.465273 42 1 0 4.721313 8.542536 5.031171 43 1 0 5.028863 6.847358 5.477467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086327 0.000000 3 F 5.631838 5.427397 0.000000 4 O 2.780019 4.935990 4.216263 0.000000 5 H 2.797032 4.445542 4.552142 0.964991 0.000000 6 N 6.827484 5.197354 5.435915 4.154082 4.669624 7 N 6.488071 5.218195 3.469065 4.010742 4.630459 8 N 5.308706 5.311513 3.616244 2.865687 3.618534 9 N 2.597916 7.650240 4.716144 4.190209 4.251565 10 N 9.321286 14.617275 11.547228 11.682374 11.606024 11 C 7.239602 5.123368 4.668093 4.575908 5.106813 12 C 5.575715 5.287444 4.849791 3.002881 3.660830 13 C 4.253493 5.769771 2.963575 2.344176 3.190719 14 C 3.317959 4.897576 2.828862 1.408002 1.951555 15 C 4.522345 3.609210 2.355089 2.456406 2.517019 16 C 5.037295 2.343040 3.624120 2.777655 2.478557 17 C 6.325783 1.348341 4.080462 4.160332 3.809071 18 C 7.058187 2.369737 3.619784 5.046022 4.811882 19 C 6.720940 3.625836 2.370052 4.883922 4.843563 20 C 5.538584 4.057846 1.375817 3.754833 3.871172 21 C 2.803061 5.815205 2.845759 2.389719 2.693437 22 C 1.766788 6.666845 4.154130 2.853037 2.981476 23 C 1.678639 8.408288 6.564180 4.410185 4.358673 24 C 2.556935 8.550035 6.033074 4.880476 4.866507 25 C 3.983347 9.776283 7.039032 6.336632 6.297854 26 C 4.664080 10.845339 8.387227 7.274248 7.202593 27 C 6.039482 12.020761 9.402478 8.611838 8.531920 28 C 6.743693 12.230410 9.260939 9.103653 9.039996 29 C 6.300657 11.299781 8.063821 8.381243 8.345150 30 C 4.997011 10.044937 6.861651 7.001951 6.982279 31 C 8.165799 13.538949 10.505803 10.526633 10.455203 32 H 8.271706 5.372030 5.219435 5.588689 6.055372 33 H 5.034379 5.671346 5.465146 2.681330 3.334689 34 H 4.748363 2.553732 4.517462 2.435182 1.977365 35 H 8.051529 2.577869 4.533562 6.083611 5.787151 36 H 3.748345 6.102453 2.180600 3.367649 3.650911 37 H 2.409683 9.177910 7.628256 5.180658 5.084427 38 H 4.370977 10.874446 8.765133 7.112759 7.027911 39 H 6.721525 12.871821 10.423395 9.389964 9.294071 40 H 7.134184 11.658397 8.201403 9.013802 8.989434 41 H 4.953007 9.378983 5.927589 6.577639 6.588978 42 H 4.888691 6.214459 2.329782 3.293218 4.058903 43 H 3.913001 6.636596 3.885916 2.490335 3.439492 6 7 8 9 10 6 N 0.000000 7 N 2.258019 0.000000 8 N 2.184004 1.351402 0.000000 9 N 7.964348 6.875600 6.019840 0.000000 10 N 15.523602 14.281650 13.510009 7.582763 0.000000 11 C 1.357283 1.317045 2.077869 7.940550 15.438958 12 C 1.317641 2.204914 1.344112 6.786533 14.316815 13 C 3.585085 2.425518 1.438963 4.674402 12.099352 14 C 4.257918 3.348890 2.455011 3.765815 11.340404 15 C 4.257690 3.188028 2.854606 4.633401 12.029772 16 C 4.136478 3.713918 3.436130 5.574666 12.892451 17 C 4.754275 4.278013 4.388858 6.615308 13.687049 18 C 5.455303 4.462799 4.868787 6.855071 13.665912 19 C 5.522507 4.013675 4.463556 6.146485 12.894714 20 C 4.934317 3.323939 3.466448 5.035745 12.094396 21 C 5.697397 4.543493 3.748084 2.371001 9.902741 22 C 6.697770 5.793264 4.840876 1.339954 8.877988 23 C 8.460157 7.939577 6.815049 2.298318 7.751551 24 C 8.848075 7.972683 6.997436 1.333910 6.838008 25 C 10.267788 9.273026 8.358229 2.431363 5.370599 26 C 11.276491 10.442605 9.443945 3.705239 4.818504 27 C 12.590479 11.657566 10.707877 4.844229 3.498988 28 C 12.979905 11.828965 11.001936 5.044356 2.586973 29 C 12.120872 10.816001 10.091675 4.204810 3.500683 30 C 10.753097 9.499459 8.743404 2.823781 4.818571 31 C 14.382145 13.176537 12.382407 6.440817 1.158947 32 H 2.146041 2.093071 3.116365 8.864544 16.318969 33 H 2.146354 3.226719 2.126279 6.607552 14.053404 34 H 3.984244 4.117306 3.585778 5.781271 13.118790 35 H 6.248381 5.345963 5.866289 7.785067 14.349604 36 H 6.180449 4.671530 4.143462 2.546130 9.701448 37 H 9.194531 8.844720 7.664890 3.329959 7.685263 38 H 11.135674 10.509455 9.419536 4.060039 5.615839 39 H 13.395565 12.564294 11.564435 5.803531 3.480246 40 H 12.606396 11.153457 10.538855 4.841908 3.482250 41 H 10.144620 8.747392 8.099724 2.462849 5.634712 42 H 4.202051 2.490225 2.046656 4.751839 11.942593 43 H 4.000423 3.234393 2.078010 4.619755 11.882507 11 12 13 14 15 11 C 0.000000 12 C 2.086142 0.000000 13 C 3.457393 2.513590 0.000000 14 C 4.247844 3.198459 1.545948 0.000000 15 C 3.980330 3.592029 2.540596 1.556489 0.000000 16 C 4.078367 3.709125 3.552798 2.555258 1.394154 17 C 4.480930 4.661810 4.679982 3.817481 2.385222 18 C 4.844412 5.426292 5.060908 4.342829 2.786703 19 C 4.733698 5.329588 4.408492 3.852392 2.428203 20 C 4.276453 4.462472 3.140138 2.574950 1.390519 21 C 5.590900 4.604822 2.499335 1.471770 2.423308 22 C 6.772315 5.507613 3.569377 2.556619 3.605347 23 C 8.793283 7.196885 5.618173 4.709696 5.822613 24 C 8.971630 7.614610 5.675809 4.773921 5.743567 25 C 10.327433 9.039909 6.995776 6.141207 7.017103 26 C 11.446428 10.015730 8.106490 7.268563 8.219252 27 C 12.704459 11.335915 9.341812 8.526096 9.413245 28 C 12.950218 11.764113 9.604261 8.810092 9.566602 29 C 11.978714 10.952446 8.693257 7.912307 8.561913 30 C 10.640005 9.582593 7.354327 6.542230 7.234369 31 C 14.319735 13.171573 10.976319 10.203350 10.919253 32 H 1.077298 3.125732 4.440910 5.197568 4.723924 33 H 3.142698 1.075941 2.841285 3.310757 3.996978 34 H 4.278898 3.494645 3.789931 2.785877 2.174510 35 H 5.599652 6.361663 6.129908 5.424317 3.867856 36 H 5.840827 5.198131 2.903990 2.186446 2.665802 37 H 9.632933 7.925554 6.525856 5.653300 6.782411 38 H 11.432350 9.857039 8.142239 7.310327 8.352526 39 H 13.578160 12.124535 10.216720 9.409062 10.340231 40 H 12.356191 11.484636 9.148409 8.407207 8.935174 41 H 9.923076 9.029954 6.725146 5.935263 6.503349 42 H 3.739298 3.331447 1.083251 2.175781 2.844754 43 H 4.120276 2.786775 1.087991 2.149990 3.469572 16 17 18 19 20 16 C 0.000000 17 C 1.382838 0.000000 18 C 2.428278 1.392203 0.000000 19 C 2.807603 2.396020 1.383442 0.000000 20 C 2.389803 2.709647 2.357438 1.365323 0.000000 21 C 3.548087 4.676016 4.972738 4.268086 2.988369 22 C 4.491373 5.661433 6.078258 5.482900 4.279148 23 C 6.425929 7.622348 8.216823 7.780658 6.638448 24 C 6.539548 7.627483 7.991429 7.385781 6.286413 25 C 7.843637 8.843838 9.089344 8.421161 7.400438 26 C 8.956586 9.994657 10.334324 9.735885 8.705078 27 C 10.180515 11.156405 11.406179 10.762548 9.788918 28 C 10.420330 11.294679 11.374878 10.636346 9.746124 29 C 9.487461 10.296355 10.261861 9.451843 8.605477 30 C 8.164928 9.030054 9.062583 8.272008 7.356726 31 C 11.778905 12.605841 12.625484 11.866470 11.029241 32 H 4.724570 4.842127 5.036144 5.002257 4.808268 33 H 4.037676 5.143612 6.066255 6.026153 5.070017 34 H 1.079247 2.126392 3.392094 3.885341 3.388161 35 H 3.385746 2.128530 1.085885 2.171843 3.362683 36 H 3.947574 4.855393 4.842934 3.899363 2.685731 37 H 7.281554 8.485128 9.157939 8.791923 7.663758 38 H 8.994021 10.100717 10.577711 10.068881 8.994092 39 H 11.056376 12.057069 12.367311 11.766352 10.780759 40 H 9.905462 10.616570 10.442917 9.567851 8.814362 41 H 7.504798 8.300352 8.219475 7.355400 6.481076 42 H 4.061500 5.006212 5.091453 4.185945 2.942888 43 H 4.396143 5.620064 6.098865 5.468186 4.168474 21 22 23 24 25 21 C 0.000000 22 C 1.377527 0.000000 23 C 3.777628 2.415206 0.000000 24 C 3.517011 2.218621 1.402338 0.000000 25 C 4.793412 3.598257 2.550558 1.467663 0.000000 26 C 6.005589 4.716792 3.012049 2.499989 1.397133 27 C 7.201541 5.971678 4.393379 3.765563 2.413415 28 C 7.395215 6.315504 5.203682 4.251071 2.783627 29 C 6.455802 5.537360 4.959415 3.745845 2.413935 30 C 5.092950 4.156896 3.787757 2.470971 1.398063 31 C 8.773709 7.728010 6.606348 5.679073 4.211652 32 H 6.500764 7.732645 9.813162 9.940611 11.273233 33 H 4.634928 5.295229 6.677926 7.272557 8.721593 34 H 3.877525 4.597302 6.236892 6.579739 7.946892 35 H 6.008314 7.074532 9.163132 8.906721 9.945482 36 H 1.080685 2.083583 4.443342 3.855676 4.912871 37 H 4.820894 3.474501 1.077406 2.231246 2.932947 38 H 6.184676 4.827675 2.704281 2.736044 2.159315 39 H 8.132717 6.856573 5.044673 4.638708 3.393398 40 H 6.936902 6.178405 5.901713 4.611062 3.394586 41 H 4.465704 3.770225 4.060156 2.659549 2.142382 42 H 2.685323 3.868898 6.057699 5.874567 7.069352 43 H 2.814944 3.532028 5.242142 5.440585 6.762137 26 27 28 29 30 26 C 0.000000 27 C 1.382317 0.000000 28 C 2.403274 1.397378 0.000000 29 C 2.785849 2.423981 1.398165 0.000000 30 C 2.412879 2.784834 2.402537 1.381271 0.000000 31 C 3.707920 2.444925 1.428026 2.446582 3.707831 32 H 12.426036 13.664978 13.857592 12.839814 11.517717 33 H 9.584437 10.934863 11.480419 10.778305 9.407246 34 H 8.944654 10.223280 10.602949 9.783409 8.441663 35 H 11.186941 12.214445 12.131192 11.001368 9.855354 36 H 6.234878 7.305053 7.293835 6.206469 4.909827 37 H 2.874652 4.204765 5.249794 5.290713 4.304910 38 H 1.080188 2.124207 3.375734 3.865946 3.398827 39 H 2.141045 1.079828 2.151268 3.401544 3.864645 40 H 3.865833 3.401334 2.151731 1.080004 2.141082 41 H 3.387341 3.864432 3.385475 2.139684 1.079675 42 H 8.263568 9.413443 9.528064 8.518079 7.233132 43 H 7.759296 9.013410 9.380740 8.580665 7.255466 31 32 33 34 35 31 C 0.000000 32 H 15.211162 0.000000 33 H 12.900029 4.154374 0.000000 34 H 11.988003 5.005214 3.572945 0.000000 35 H 13.339443 5.624398 7.023210 4.249158 0.000000 36 H 8.610035 6.650766 5.402752 4.511605 5.827244 37 H 6.579870 10.670281 7.301503 6.984059 10.089100 38 H 4.567124 12.445775 9.320800 8.853345 11.457847 39 H 2.665286 14.559461 11.657869 11.031073 13.176906 40 H 2.667086 13.163642 11.397904 10.301102 11.125192 41 H 4.583268 10.753131 8.964953 7.895278 8.998496 42 H 10.851092 4.578850 3.826822 4.525674 6.125141 43 H 10.756743 5.144991 2.779294 4.437973 7.174771 36 37 38 39 40 36 H 0.000000 37 H 5.517870 0.000000 38 H 6.585537 2.202608 0.000000 39 H 8.301944 4.645354 2.446485 0.000000 40 H 6.530894 6.312221 4.945896 4.291935 0.000000 41 H 4.104341 4.786766 4.288244 4.944256 2.472497 42 H 2.671026 7.027081 8.427942 10.340123 8.860794 43 H 3.372634 6.062214 7.705858 9.827382 9.117079 41 42 43 41 H 0.000000 42 H 6.502241 0.000000 43 H 6.749293 1.779717 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355907 0.0584374 0.0556406 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1965148326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1613200294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001649 -0.000802 0.000359 Rot= 1.000000 0.000012 -0.000004 -0.000061 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2873. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3367 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1689 217. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508990 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009207 -0.000016808 0.000001900 2 9 0.000002986 0.000009264 0.000009578 3 9 0.000014242 0.000012599 0.000007183 4 8 -0.000011192 -0.000008184 -0.000000294 5 1 0.000002457 0.000001776 0.000002235 6 7 -0.000010423 0.000000508 0.000010734 7 7 -0.000008169 -0.000005763 0.000001888 8 7 -0.000024177 -0.000000465 0.000005821 9 7 0.000000394 -0.000014501 -0.000014584 10 7 -0.000001381 0.000000122 0.000004715 11 6 0.000011650 0.000001651 -0.000005390 12 6 0.000012042 -0.000003021 -0.000020309 13 6 -0.000004466 -0.000015954 -0.000001456 14 6 0.000044245 0.000019555 -0.000019484 15 6 -0.000003216 -0.000009457 0.000010670 16 6 -0.000004337 0.000008501 0.000002542 17 6 -0.000010116 -0.000013251 -0.000016577 18 6 0.000007028 0.000010034 0.000007328 19 6 0.000007449 0.000001140 0.000008317 20 6 -0.000022513 -0.000001435 -0.000025196 21 6 -0.000020488 -0.000001245 0.000019095 22 6 -0.000013976 0.000031424 0.000007331 23 6 -0.000005999 0.000015478 0.000003487 24 6 0.000004764 -0.000013125 -0.000001091 25 6 0.000002006 -0.000005665 0.000004423 26 6 -0.000000530 0.000001421 -0.000005492 27 6 0.000001343 -0.000002990 0.000002423 28 6 -0.000004326 0.000004786 0.000010505 29 6 0.000002501 -0.000000594 -0.000003275 30 6 0.000005940 0.000000486 0.000003924 31 6 0.000013917 -0.000004409 -0.000007194 32 1 -0.000002922 0.000000881 0.000000059 33 1 -0.000004995 0.000001880 -0.000002223 34 1 0.000003321 0.000002348 0.000003975 35 1 -0.000001395 -0.000001615 0.000001733 36 1 0.000002745 -0.000005007 -0.000004689 37 1 0.000001597 -0.000001142 -0.000001630 38 1 -0.000001387 0.000000773 0.000000983 39 1 0.000001495 0.000000721 -0.000000610 40 1 0.000003572 -0.000001802 0.000001521 41 1 0.000002596 -0.000001506 -0.000000382 42 1 -0.000002435 -0.000001244 -0.000002635 43 1 0.000000949 0.000003833 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044245 RMS 0.000009622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019797 RMS 0.000005198 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= -6.59D-08 DEPred=-5.23D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.57D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00141 0.00408 0.00641 0.01106 0.01212 Eigenvalues --- 0.01241 0.01506 0.01619 0.01682 0.01838 Eigenvalues --- 0.01853 0.01899 0.02067 0.02118 0.02123 Eigenvalues --- 0.02151 0.02168 0.02183 0.02192 0.02195 Eigenvalues --- 0.02224 0.02225 0.02247 0.02255 0.02258 Eigenvalues --- 0.02276 0.02306 0.02331 0.02380 0.02448 Eigenvalues --- 0.02503 0.02548 0.02557 0.03965 0.04289 Eigenvalues --- 0.05429 0.05530 0.06160 0.06520 0.07873 Eigenvalues --- 0.08139 0.08343 0.09226 0.11910 0.12721 Eigenvalues --- 0.15843 0.15908 0.15953 0.16000 0.16002 Eigenvalues --- 0.16006 0.16015 0.16028 0.16076 0.16149 Eigenvalues --- 0.16208 0.17992 0.19563 0.22018 0.22198 Eigenvalues --- 0.23004 0.23246 0.23547 0.23628 0.23776 Eigenvalues --- 0.23922 0.24102 0.24882 0.24974 0.25043 Eigenvalues --- 0.25140 0.25338 0.25704 0.25877 0.27130 Eigenvalues --- 0.28046 0.28807 0.31944 0.33499 0.34822 Eigenvalues --- 0.35020 0.35448 0.35549 0.35721 0.35806 Eigenvalues --- 0.35878 0.35940 0.35953 0.36049 0.36145 Eigenvalues --- 0.36314 0.36384 0.36686 0.38336 0.40184 Eigenvalues --- 0.40879 0.41443 0.42211 0.42957 0.43380 Eigenvalues --- 0.43738 0.45176 0.45622 0.46183 0.46380 Eigenvalues --- 0.47151 0.47180 0.47334 0.47996 0.49069 Eigenvalues --- 0.50177 0.50709 0.52304 0.52472 0.54009 Eigenvalues --- 0.54339 0.54776 0.55498 0.57091 0.59092 Eigenvalues --- 0.61301 0.67276 1.29021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.36722981D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34537 0.33040 -0.78952 0.11374 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085998 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33875 0.00001 -0.00005 0.00006 0.00002 3.33876 R2 3.17217 0.00000 0.00003 0.00000 0.00003 3.17220 R3 2.54800 -0.00001 0.00004 -0.00003 0.00001 2.54800 R4 2.59992 0.00002 -0.00000 0.00003 0.00003 2.59994 R5 1.82357 -0.00000 0.00002 -0.00001 0.00002 1.82358 R6 2.66074 0.00001 -0.00010 0.00005 -0.00005 2.66068 R7 2.56489 -0.00000 -0.00001 0.00000 -0.00001 2.56488 R8 2.48998 -0.00001 -0.00001 -0.00002 -0.00003 2.48995 R9 2.55378 -0.00000 0.00000 -0.00001 -0.00001 2.55377 R10 2.48885 -0.00000 0.00001 -0.00000 0.00000 2.48886 R11 2.54000 0.00001 0.00002 0.00001 0.00003 2.54003 R12 2.71925 0.00000 -0.00002 -0.00001 -0.00003 2.71922 R13 2.53215 -0.00002 0.00003 -0.00003 0.00000 2.53215 R14 2.52072 0.00000 -0.00002 0.00000 -0.00002 2.52071 R15 2.19009 0.00000 -0.00000 0.00000 -0.00000 2.19009 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 -0.00000 -0.00000 2.03323 R18 2.92142 -0.00002 0.00010 -0.00008 0.00003 2.92144 R19 2.04705 -0.00000 -0.00001 0.00001 -0.00000 2.04705 R20 2.05600 -0.00000 0.00001 -0.00000 0.00000 2.05601 R21 2.94134 -0.00000 0.00004 -0.00002 0.00002 2.94136 R22 2.78124 0.00002 -0.00001 0.00004 0.00003 2.78127 R23 2.63457 -0.00001 -0.00001 0.00000 -0.00000 2.63457 R24 2.62770 0.00001 -0.00004 0.00001 -0.00003 2.62767 R25 2.61319 0.00000 -0.00000 0.00001 0.00000 2.61319 R26 2.03948 -0.00000 -0.00001 -0.00000 -0.00001 2.03947 R27 2.63088 0.00001 -0.00003 0.00001 -0.00002 2.63086 R28 2.61433 -0.00000 0.00001 -0.00001 0.00000 2.61433 R29 2.05203 -0.00000 -0.00001 -0.00000 -0.00001 2.05202 R30 2.58009 -0.00001 0.00003 -0.00002 0.00001 2.58009 R31 2.60315 0.00000 0.00000 -0.00000 -0.00000 2.60315 R32 2.04220 -0.00001 -0.00001 -0.00000 -0.00001 2.04219 R33 2.65004 -0.00001 0.00003 -0.00003 0.00000 2.65004 R34 2.03600 -0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77348 0.00000 0.00002 0.00000 0.00002 2.77350 R36 2.64020 -0.00000 0.00001 -0.00001 -0.00000 2.64020 R37 2.64196 -0.00000 0.00001 -0.00000 0.00001 2.64196 R38 2.61220 0.00000 -0.00001 0.00001 -0.00001 2.61219 R39 2.04126 -0.00000 -0.00000 0.00000 -0.00000 2.04126 R40 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 R42 2.64215 0.00000 -0.00001 0.00000 -0.00000 2.64215 R43 2.69858 -0.00001 0.00001 -0.00001 -0.00000 2.69857 R44 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00001 -0.00000 0.00000 2.04092 R46 2.04029 0.00000 -0.00000 0.00000 0.00000 2.04029 A1 1.55290 -0.00000 0.00003 -0.00002 0.00000 1.55290 A2 1.90638 -0.00000 0.00001 -0.00001 -0.00000 1.90637 A3 1.78880 0.00000 -0.00000 0.00001 0.00000 1.78880 A4 1.78499 0.00001 -0.00001 0.00000 -0.00001 1.78498 A5 1.91582 -0.00001 -0.00000 -0.00000 -0.00000 1.91582 A6 2.10680 -0.00001 0.00001 -0.00004 -0.00003 2.10677 A7 2.25364 0.00002 -0.00003 0.00007 0.00003 2.25368 A8 1.95729 0.00001 0.00001 0.00000 0.00002 1.95731 A9 2.01049 -0.00000 0.00002 -0.00000 0.00001 2.01050 A10 2.15082 0.00000 -0.00000 0.00001 0.00001 2.15083 A11 2.12185 0.00000 -0.00001 -0.00001 -0.00002 2.12183 A12 1.92455 0.00000 -0.00000 -0.00000 -0.00000 1.92455 A13 2.21949 -0.00000 -0.00002 0.00000 -0.00001 2.21948 A14 2.13914 -0.00000 0.00002 -0.00000 0.00002 2.13915 A15 1.93060 -0.00001 0.00003 -0.00003 0.00000 1.93061 A16 1.87869 -0.00000 0.00001 -0.00003 -0.00002 1.87866 A17 1.91744 0.00001 0.00001 0.00004 0.00005 1.91749 A18 1.92785 -0.00000 -0.00005 -0.00002 -0.00007 1.92778 A19 1.88785 0.00000 -0.00004 0.00005 0.00000 1.88786 A20 1.92169 -0.00000 0.00005 -0.00001 0.00004 1.92173 A21 1.83164 -0.00000 -0.00000 0.00001 0.00001 1.83165 A22 1.95154 0.00000 -0.00005 0.00005 -0.00000 1.95154 A23 1.95727 -0.00001 0.00010 -0.00007 0.00002 1.95730 A24 1.91899 -0.00001 -0.00008 0.00000 -0.00007 1.91892 A25 1.95144 0.00002 -0.00018 0.00014 -0.00003 1.95141 A26 1.85478 -0.00000 0.00019 -0.00013 0.00006 1.85484 A27 2.09254 -0.00001 -0.00008 0.00006 -0.00002 2.09252 A28 2.12395 0.00001 0.00003 -0.00004 -0.00002 2.12393 A29 2.06350 -0.00000 0.00006 -0.00002 0.00003 2.06353 A30 2.06632 0.00000 -0.00005 0.00002 -0.00003 2.06628 A31 2.13928 -0.00001 0.00001 -0.00002 -0.00001 2.13927 A32 2.07596 0.00000 0.00004 -0.00001 0.00004 2.07600 A33 2.06219 0.00000 -0.00001 0.00002 0.00001 2.06220 A34 2.08894 0.00000 -0.00004 0.00001 -0.00003 2.08891 A35 2.13104 -0.00001 0.00005 -0.00003 0.00002 2.13106 A36 2.08326 0.00000 -0.00001 0.00001 0.00000 2.08326 A37 2.05717 -0.00001 0.00005 -0.00003 0.00001 2.05718 A38 2.14179 0.00000 -0.00003 0.00002 -0.00001 2.14178 A39 2.06128 -0.00000 -0.00000 -0.00000 -0.00001 2.06127 A40 2.03705 0.00000 0.00003 -0.00003 -0.00000 2.03705 A41 2.08879 -0.00001 -0.00002 0.00001 -0.00000 2.08879 A42 2.15637 0.00000 -0.00002 0.00002 -0.00000 2.15637 A43 2.22660 -0.00000 -0.00001 -0.00002 -0.00003 2.22657 A44 2.04288 -0.00000 0.00001 -0.00002 -0.00001 2.04287 A45 2.01365 0.00001 -0.00000 0.00005 0.00004 2.01370 A46 1.96812 -0.00001 -0.00001 -0.00000 -0.00001 1.96811 A47 2.19327 -0.00001 0.00002 -0.00004 -0.00002 2.19325 A48 2.12048 0.00001 -0.00000 0.00004 0.00003 2.12051 A49 1.95245 0.00000 -0.00003 0.00002 -0.00002 1.95243 A50 2.10059 -0.00000 -0.00002 -0.00001 -0.00003 2.10056 A51 2.23013 0.00000 0.00005 -0.00001 0.00005 2.23017 A52 1.99399 -0.00000 0.00001 0.00000 0.00001 1.99400 A53 2.10044 -0.00000 -0.00002 -0.00001 -0.00002 2.10041 A54 2.18872 0.00000 0.00001 0.00000 0.00001 2.18873 A55 2.12090 0.00001 0.00002 0.00002 0.00004 2.12094 A56 2.07904 -0.00001 -0.00001 -0.00001 -0.00002 2.07902 A57 2.08324 -0.00000 -0.00002 -0.00000 -0.00002 2.08322 A58 2.10354 0.00000 0.00001 0.00000 0.00001 2.10355 A59 2.10772 0.00000 0.00001 0.00000 0.00001 2.10773 A60 2.07192 -0.00000 -0.00002 -0.00000 -0.00002 2.07189 A61 2.08862 0.00000 0.00000 0.00001 0.00001 2.08863 A62 2.10004 0.00000 0.00000 0.00000 0.00001 2.10005 A63 2.09452 -0.00000 -0.00000 -0.00001 -0.00001 2.09451 A64 2.09865 -0.00000 -0.00001 -0.00001 -0.00002 2.09863 A65 2.09158 -0.00000 0.00001 -0.00000 0.00001 2.09158 A66 2.09296 0.00000 -0.00000 0.00001 0.00001 2.09297 A67 2.08788 0.00000 0.00001 0.00000 0.00001 2.08789 A68 2.09388 -0.00000 -0.00001 -0.00001 -0.00001 2.09386 A69 2.10143 0.00000 -0.00000 0.00000 0.00000 2.10143 A70 2.10444 0.00000 0.00000 0.00001 0.00001 2.10444 A71 2.07919 -0.00000 -0.00000 -0.00002 -0.00002 2.07917 A72 2.09956 0.00000 -0.00000 0.00001 0.00001 2.09957 A73 3.14178 -0.00000 0.00000 -0.00001 -0.00001 3.14177 A74 3.14138 -0.00001 0.00013 -0.00019 -0.00006 3.14132 D1 -0.00562 0.00000 -0.00008 0.00017 0.00010 -0.00552 D2 3.08131 0.00000 -0.00003 0.00005 0.00002 3.08133 D3 0.00171 -0.00000 0.00010 -0.00018 -0.00007 0.00164 D4 3.13643 0.00000 0.00016 -0.00003 0.00013 3.13656 D5 -2.84873 0.00001 -0.00072 0.00003 -0.00069 -2.84942 D6 -0.76902 0.00000 -0.00084 0.00007 -0.00077 -0.76979 D7 1.31238 -0.00001 -0.00056 -0.00012 -0.00067 1.31171 D8 0.00336 -0.00000 0.00004 -0.00011 -0.00007 0.00329 D9 3.13697 0.00000 0.00000 0.00000 0.00001 3.13698 D10 -0.01156 0.00000 -0.00004 0.00009 0.00005 -0.01152 D11 3.13321 0.00000 0.00001 0.00001 0.00002 3.13323 D12 -0.01293 -0.00000 -0.00001 -0.00002 -0.00003 -0.01296 D13 -3.03941 -0.00001 0.00016 -0.00021 -0.00006 -3.03947 D14 0.00592 0.00000 -0.00002 0.00008 0.00006 0.00598 D15 -3.12784 -0.00000 0.00002 -0.00003 -0.00001 -3.12785 D16 0.01622 -0.00000 0.00004 -0.00005 -0.00001 0.01621 D17 -3.12838 0.00000 -0.00001 0.00003 0.00001 -3.12836 D18 3.03018 0.00000 -0.00015 0.00016 0.00001 3.03019 D19 -0.11442 0.00000 -0.00020 0.00023 0.00004 -0.11438 D20 1.75750 -0.00000 -0.00003 0.00007 0.00004 1.75754 D21 -0.35021 0.00000 0.00001 0.00013 0.00014 -0.35007 D22 -2.44274 0.00000 -0.00005 0.00013 0.00008 -2.44266 D23 -1.24431 -0.00001 0.00017 -0.00016 0.00001 -1.24430 D24 2.93117 -0.00000 0.00022 -0.00010 0.00012 2.93128 D25 0.83864 -0.00000 0.00015 -0.00010 0.00005 0.83869 D26 0.00810 -0.00000 0.00003 -0.00011 -0.00009 0.00801 D27 -3.08141 0.00000 -0.00002 0.00000 -0.00001 -3.08143 D28 -0.00688 -0.00000 0.00006 -0.00002 0.00003 -0.00685 D29 -3.13873 0.00000 -0.00003 0.00002 -0.00000 -3.13874 D30 1.21161 0.00001 0.00008 0.00010 0.00018 1.21179 D31 -0.88981 0.00001 0.00018 0.00003 0.00021 -0.88959 D32 -2.94570 0.00000 0.00010 0.00010 0.00020 -2.94550 D33 -2.99338 -0.00000 0.00008 0.00003 0.00011 -2.99327 D34 1.18839 -0.00000 0.00018 -0.00004 0.00014 1.18853 D35 -0.86750 -0.00000 0.00010 0.00003 0.00013 -0.86737 D36 -0.88911 -0.00000 0.00008 0.00004 0.00011 -0.88899 D37 -2.99052 0.00000 0.00018 -0.00003 0.00015 -2.99038 D38 1.23677 -0.00000 0.00010 0.00004 0.00013 1.23690 D39 -0.06881 -0.00000 -0.00008 0.00017 0.00008 -0.06873 D40 -3.12313 0.00000 -0.00006 0.00026 0.00021 -3.12292 D41 1.95849 -0.00000 -0.00017 0.00022 0.00005 1.95854 D42 -1.09582 -0.00000 -0.00014 0.00031 0.00017 -1.09565 D43 -2.20977 0.00001 -0.00030 0.00032 0.00001 -2.20976 D44 1.01910 0.00001 -0.00028 0.00041 0.00014 1.01923 D45 0.10240 0.00000 0.00036 -0.00007 0.00029 0.10269 D46 -3.02793 0.00001 0.00028 0.00002 0.00030 -3.02763 D47 -1.94949 -0.00000 0.00042 -0.00013 0.00029 -1.94920 D48 1.20338 -0.00000 0.00033 -0.00004 0.00029 1.20367 D49 2.23973 -0.00000 0.00049 -0.00014 0.00035 2.24008 D50 -0.89059 -0.00000 0.00040 -0.00005 0.00035 -0.89024 D51 -3.08604 0.00000 0.00012 0.00005 0.00017 -3.08587 D52 -0.00644 0.00000 0.00015 -0.00002 0.00012 -0.00632 D53 -0.02873 -0.00000 0.00009 -0.00004 0.00005 -0.02868 D54 3.05087 -0.00000 0.00012 -0.00012 0.00000 3.05087 D55 0.04206 0.00000 -0.00028 0.00003 -0.00025 0.04180 D56 3.13582 -0.00000 -0.00027 -0.00004 -0.00031 3.13551 D57 -3.01366 0.00000 -0.00025 0.00012 -0.00013 -3.01379 D58 0.08011 0.00000 -0.00024 0.00005 -0.00019 0.07992 D59 3.13626 0.00000 0.00009 -0.00000 0.00009 3.13635 D60 -0.05402 -0.00000 0.00012 -0.00001 0.00011 -0.05390 D61 0.05437 0.00000 0.00006 0.00007 0.00014 0.05451 D62 -3.13591 0.00000 0.00009 0.00007 0.00016 -3.13575 D63 -3.10132 -0.00000 -0.00017 0.00005 -0.00013 -3.10144 D64 0.08630 -0.00000 -0.00023 0.00005 -0.00018 0.08612 D65 0.08969 0.00000 -0.00020 0.00005 -0.00015 0.08954 D66 -3.00588 0.00000 -0.00026 0.00005 -0.00021 -3.00608 D67 -0.03920 -0.00000 0.00006 -0.00004 0.00002 -0.03919 D68 3.05403 -0.00000 0.00012 -0.00005 0.00008 3.05410 D69 3.04714 -0.00000 0.00017 -0.00008 0.00009 3.04723 D70 -0.04528 -0.00000 0.00016 -0.00001 0.00015 -0.04512 D71 0.08693 0.00001 -0.00005 0.00020 0.00015 0.08708 D72 -3.11378 0.00000 -0.00001 0.00007 0.00007 -3.11372 D73 -3.06577 0.00000 0.00003 0.00011 0.00015 -3.06563 D74 0.01670 0.00000 0.00008 -0.00002 0.00006 0.01676 D75 0.00252 0.00000 -0.00012 0.00016 0.00004 0.00256 D76 3.13380 0.00000 -0.00003 0.00011 0.00008 3.13388 D77 -3.13156 -0.00000 -0.00018 -0.00001 -0.00018 -3.13175 D78 -0.00028 -0.00000 -0.00009 -0.00006 -0.00015 -0.00043 D79 -3.08022 -0.00001 -0.00146 -0.00015 -0.00160 -3.08182 D80 0.06223 -0.00001 -0.00142 -0.00014 -0.00156 0.06067 D81 0.07227 -0.00001 -0.00155 -0.00009 -0.00164 0.07063 D82 -3.06847 -0.00001 -0.00151 -0.00009 -0.00160 -3.07007 D83 -3.13845 0.00000 0.00001 0.00001 0.00001 -3.13844 D84 0.00831 -0.00000 -0.00011 0.00000 -0.00010 0.00820 D85 0.00229 -0.00000 -0.00004 0.00000 -0.00004 0.00226 D86 -3.13414 -0.00000 -0.00015 -0.00000 -0.00015 -3.13429 D87 3.13864 -0.00000 -0.00001 -0.00000 -0.00001 3.13862 D88 -0.00149 -0.00000 -0.00002 -0.00001 -0.00003 -0.00152 D89 -0.00212 0.00000 0.00003 -0.00000 0.00003 -0.00209 D90 3.14094 0.00000 0.00002 -0.00000 0.00002 3.14095 D91 -0.00075 -0.00000 0.00002 -0.00000 0.00002 -0.00073 D92 -3.14084 -0.00000 -0.00002 -0.00000 -0.00002 -3.14086 D93 3.13579 0.00000 0.00013 -0.00000 0.00013 3.13592 D94 -0.00430 0.00000 0.00009 0.00000 0.00009 -0.00421 D95 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D96 3.14101 0.00000 -0.00002 0.00001 -0.00001 3.14100 D97 3.13911 0.00000 0.00004 0.00000 0.00005 3.13915 D98 -0.00208 0.00000 0.00002 0.00001 0.00003 -0.00205 D99 0.00116 -0.00000 -0.00000 -0.00001 -0.00001 0.00115 D100 -3.14124 0.00000 0.00000 0.00000 0.00001 -3.14124 D101 -3.14084 -0.00000 0.00002 -0.00001 0.00000 -3.14084 D102 -0.00006 -0.00000 0.00002 -0.00000 0.00002 -0.00004 D103 0.00041 0.00000 -0.00001 0.00000 -0.00001 0.00040 D104 3.14052 0.00000 -0.00000 0.00001 0.00000 3.14053 D105 -3.14037 -0.00000 -0.00002 -0.00001 -0.00003 -3.14039 D106 -0.00026 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004799 0.000006 NO RMS Displacement 0.000860 0.000004 NO Predicted change in Energy=-3.243021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.231853 5.342353 7.762064 2 9 0 -0.196373 7.364560 1.418585 3 9 0 2.998523 10.100571 4.848420 4 8 0 2.759352 5.898081 5.089689 5 1 0 1.815759 5.708104 5.020666 6 7 0 4.873226 6.226634 1.528532 7 7 0 4.820190 8.233324 2.562483 8 7 0 4.704776 7.230403 3.460874 9 7 0 1.903311 7.715404 8.766970 10 7 0 -0.134860 9.172903 15.923745 11 6 0 4.922339 7.578992 1.424052 12 6 0 4.726544 6.046145 2.825471 13 6 0 4.441763 7.512342 4.847203 14 6 0 2.946958 7.290973 5.173621 15 6 0 2.060584 8.056794 4.148657 16 6 0 1.277858 7.346396 3.239628 17 6 0 0.554192 8.056620 2.299344 18 6 0 0.536288 9.448510 2.276421 19 6 0 1.345195 10.151808 3.151041 20 6 0 2.100203 9.442508 4.040407 21 6 0 2.593060 7.819457 6.500879 22 6 0 2.233784 7.103554 7.621584 23 6 0 1.791144 5.501538 9.373996 24 6 0 1.659505 6.846349 9.749107 25 6 0 1.277452 7.323435 11.083456 26 6 0 1.085250 6.439232 12.147986 27 6 0 0.721887 6.910812 13.395532 28 6 0 0.546638 8.283144 13.592157 29 6 0 0.738585 9.176358 12.533770 30 6 0 1.101407 8.694747 11.291065 31 6 0 0.170580 8.774203 14.879283 32 1 0 5.043359 8.094685 0.485977 33 1 0 4.636421 5.108353 3.345156 34 1 0 1.259879 6.267799 3.206951 35 1 0 -0.152935 9.936084 1.593498 36 1 0 2.603141 8.893408 6.620877 37 1 0 1.638309 4.627736 9.985481 38 1 0 1.221711 5.376027 12.014665 39 1 0 0.574843 6.224573 14.216194 40 1 0 0.602265 10.236163 12.690754 41 1 0 1.251486 9.374726 10.465957 42 1 0 4.720875 8.542695 5.031323 43 1 0 5.028671 6.847499 5.477481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086983 0.000000 3 F 5.631851 5.427421 0.000000 4 O 2.780049 4.935978 4.216199 0.000000 5 H 2.796814 4.446067 4.552182 0.964999 0.000000 6 N 6.827570 5.196904 5.435399 4.154305 4.670329 7 N 6.487899 5.218157 3.468514 4.010883 4.630983 8 N 5.308513 5.311328 3.615860 2.865797 3.618945 9 N 2.597913 7.650525 4.716306 4.190210 4.251084 10 N 9.321346 14.617577 11.547358 11.682367 11.605468 11 C 7.239590 5.123205 4.667518 4.576120 5.107513 12 C 5.575729 5.287027 4.849407 3.003074 3.661396 13 C 4.253113 5.769712 2.963422 2.344173 3.190809 14 C 3.317910 4.897575 2.828826 1.407973 1.951532 15 C 4.522635 3.609202 2.355085 2.456392 2.517277 16 C 5.037730 2.343050 3.624139 2.777619 2.478999 17 C 6.326381 1.348344 4.080476 4.160294 3.809550 18 C 7.058877 2.369709 3.619802 5.045992 4.812334 19 C 6.721499 3.625822 2.370067 4.883891 4.843907 20 C 5.538893 4.057843 1.375831 3.754788 3.871381 21 C 2.803052 5.815289 2.845787 2.389727 2.693147 22 C 1.766796 6.667158 4.154200 2.853047 2.981074 23 C 1.678657 8.408903 6.564275 4.410210 4.358298 24 C 2.556937 8.550463 6.033213 4.880476 4.866022 25 C 3.983367 9.776686 7.039193 6.336632 6.297340 26 C 4.664135 10.845222 8.387471 7.274270 7.201866 27 C 6.039538 12.020663 9.402699 8.611847 8.531204 28 C 6.743752 12.230770 9.261086 9.103658 9.039467 29 C 6.300685 11.300624 8.063875 8.381225 8.344808 30 C 4.997029 10.045869 6.861710 7.001941 6.981993 31 C 8.165859 13.539282 10.505937 10.526631 10.454660 32 H 8.271719 5.371930 5.218797 5.588911 6.056118 33 H 5.034459 5.670806 5.464865 2.681502 3.335141 34 H 4.748709 2.553783 4.517461 2.435121 1.977833 35 H 8.052377 2.577831 4.533571 6.083604 5.787663 36 H 3.748354 6.102336 2.180635 3.367628 3.650590 37 H 2.409680 9.178670 7.628335 5.180665 5.084100 38 H 4.371058 10.873921 8.765469 7.112818 7.027033 39 H 6.721591 12.871408 10.423664 9.389982 9.293242 40 H 7.134208 11.659577 8.201380 9.013777 8.989224 41 H 4.952998 9.380406 5.927538 6.577611 6.588908 42 H 4.888187 6.214436 2.329577 3.293170 4.058906 43 H 3.912413 6.636496 3.885833 2.490299 3.439434 6 7 8 9 10 6 N 0.000000 7 N 2.258024 0.000000 8 N 2.184004 1.351399 0.000000 9 N 7.964409 6.875469 6.019807 0.000000 10 N 15.523646 14.281409 13.509942 7.582735 0.000000 11 C 1.357278 1.317046 2.077858 7.940502 15.438812 12 C 1.317627 2.204923 1.344127 6.786640 14.316936 13 C 3.585077 2.425482 1.438948 4.674350 12.099287 14 C 4.257933 3.348890 2.455014 3.765833 11.340390 15 C 4.257405 3.187874 2.854421 4.633583 12.029895 16 C 4.136229 3.713931 3.436011 5.574843 12.892585 17 C 4.753636 4.277757 4.388523 6.615643 13.687410 18 C 5.454252 4.462099 4.868184 6.855628 13.666596 19 C 5.521462 4.012801 4.462890 6.147049 12.895379 20 C 4.933662 3.323359 3.465987 5.036075 12.094706 21 C 5.697410 4.543386 3.748060 2.371022 9.902715 22 C 6.697830 5.793132 4.840805 1.339956 8.877982 23 C 8.460277 7.939426 6.814927 2.298318 7.751621 24 C 8.848157 7.972527 6.997359 1.333901 6.838038 25 C 10.267869 9.272856 8.358167 2.431347 5.370620 26 C 11.276824 10.442720 9.444195 3.705281 4.818504 27 C 12.590766 11.657618 10.708079 4.844246 3.498991 28 C 12.979971 11.828755 11.001876 5.044336 2.586970 29 C 12.120701 10.815515 10.091325 4.204730 3.500693 30 C 10.752918 9.498968 8.743023 2.823688 4.818581 31 C 14.382195 13.176304 12.382339 6.440791 1.158946 32 H 2.146039 2.093060 3.116349 8.864457 16.318737 33 H 2.146334 3.226730 2.126301 6.607773 14.053704 34 H 3.984352 4.117578 3.585861 5.781296 13.118757 35 H 6.247122 5.345119 5.865590 7.785773 14.350566 36 H 6.180367 4.671357 4.143437 2.546207 9.701450 37 H 9.194626 8.844520 7.664697 3.329968 7.685418 38 H 11.136251 10.509850 9.420074 4.060147 5.615822 39 H 13.396001 12.564514 11.564814 5.803572 3.480239 40 H 12.606055 11.152763 10.538305 4.841800 3.482256 41 H 10.144212 8.746619 8.099044 2.462677 5.634726 42 H 4.202010 2.490129 2.046626 4.751646 11.942370 43 H 4.000479 3.234376 2.078035 4.619726 11.882508 11 12 13 14 15 11 C 0.000000 12 C 2.086128 0.000000 13 C 3.457362 2.513610 0.000000 14 C 4.247864 3.198489 1.545961 0.000000 15 C 3.980127 3.591779 2.540553 1.556500 0.000000 16 C 4.078316 3.708856 3.552764 2.555249 1.394152 17 C 4.480510 4.661259 4.679854 3.817462 2.385199 18 C 4.843457 5.425476 5.060672 4.342818 2.786686 19 C 4.732635 5.328789 4.408229 3.852383 2.428189 20 C 4.275799 4.461952 3.139962 2.574932 1.390501 21 C 5.590844 4.604890 2.499334 1.471786 2.423388 22 C 6.772280 5.507692 3.569240 2.556612 3.605536 23 C 8.793282 7.196968 5.617916 4.709685 5.822894 24 C 8.971587 7.614708 5.675665 4.773918 5.743786 25 C 10.327371 9.040023 6.995671 6.141209 7.017303 26 C 11.446618 10.016128 8.106737 7.268644 8.219309 27 C 12.704589 11.336274 9.342015 8.526153 9.413292 28 C 12.950111 11.764239 9.604185 8.810091 9.566764 29 C 11.978364 10.952311 8.692859 7.912230 8.562197 30 C 10.639660 9.582431 7.353871 6.542152 7.234707 31 C 14.319601 13.171693 10.976244 10.203339 10.919392 32 H 1.077297 3.125719 4.440870 5.197581 4.723728 33 H 3.142681 1.075941 2.841338 3.310800 3.996730 34 H 4.279202 3.494628 3.789948 2.785842 2.174499 35 H 5.598482 6.360715 6.129630 5.424318 3.867846 36 H 5.840664 5.198158 2.904099 2.186449 2.665739 37 H 9.632904 7.925580 6.525505 5.653263 6.782718 38 H 11.432795 9.857698 8.142795 7.310498 8.352503 39 H 13.578441 12.125058 10.217114 9.409158 10.340201 40 H 12.355653 11.484326 9.147800 8.407082 8.935534 41 H 9.922493 9.029535 6.724339 5.935105 6.503834 42 H 3.739213 3.331452 1.083250 2.175739 2.844706 43 H 4.120276 2.786863 1.087993 2.150007 3.469541 16 17 18 19 20 16 C 0.000000 17 C 1.382839 0.000000 18 C 2.428287 1.392194 0.000000 19 C 2.807618 2.396014 1.383444 0.000000 20 C 2.389809 2.709638 2.357438 1.365327 0.000000 21 C 3.548141 4.676123 4.972944 4.268307 2.988499 22 C 4.491582 5.661767 6.078740 5.483357 4.279414 23 C 6.426309 7.622939 8.217592 7.781328 6.638821 24 C 6.539803 7.627938 7.992114 7.386428 6.286773 25 C 7.843862 8.844280 9.090057 8.421846 7.400806 26 C 8.956500 9.994684 10.334646 9.736314 8.705322 27 C 10.180433 11.156450 11.406532 10.763000 9.789157 28 C 10.420511 11.295088 11.375591 10.637035 9.746467 29 C 9.487922 10.297150 10.262952 9.452782 8.605931 30 C 8.165465 9.030930 9.063736 8.272995 7.357226 31 C 11.779061 12.606227 12.626186 11.867147 11.029565 32 H 4.724566 4.841732 5.035099 5.001074 4.807573 33 H 4.037315 5.143014 6.065496 6.025470 5.069583 34 H 1.079242 2.126412 3.392108 3.885349 3.388153 35 H 3.385763 2.128527 1.085882 2.171835 3.362679 36 H 3.947464 4.855312 4.842966 3.899457 2.685755 37 H 7.282004 8.485827 9.158816 8.792659 7.664156 38 H 8.993709 10.100427 10.577728 10.069120 8.994266 39 H 11.056117 12.056871 12.367434 11.766657 10.780931 40 H 9.906108 10.617633 10.444285 9.568970 8.814886 41 H 7.505641 8.301638 8.221037 7.356673 6.481713 42 H 4.061486 5.006119 5.091243 4.185681 2.942703 43 H 4.396076 5.619920 6.098652 5.467978 4.168355 21 22 23 24 25 21 C 0.000000 22 C 1.377525 0.000000 23 C 3.777647 2.415230 0.000000 24 C 3.517022 2.218626 1.402339 0.000000 25 C 4.793420 3.598260 2.550577 1.467673 0.000000 26 C 6.005691 4.716860 3.012072 2.500027 1.397133 27 C 7.201608 5.971721 4.393417 3.765594 2.413422 28 C 7.395206 6.315508 5.203750 4.251105 2.783651 29 C 6.455697 5.537301 4.959472 3.745849 2.413941 30 C 5.092842 4.156833 3.787806 2.470968 1.398066 31 C 8.773688 7.728006 6.606418 5.679105 4.211674 32 H 6.500674 7.732589 9.813164 9.940542 11.273129 33 H 4.635083 5.295406 6.678106 7.272774 8.721843 34 H 3.877497 4.597387 6.237135 6.579835 7.946950 35 H 6.008576 7.075131 9.164103 8.907601 9.946418 36 H 1.080681 2.083607 4.443398 3.855739 4.912930 37 H 4.820900 3.474518 1.077405 2.231270 2.933012 38 H 6.184884 4.827816 2.704282 2.736104 2.159318 39 H 8.132831 6.856644 5.044705 4.638746 3.393406 40 H 6.936735 6.178315 5.901779 4.611061 3.394594 41 H 4.465481 3.770091 4.060196 2.659519 2.142375 42 H 2.685194 3.868618 6.057291 5.874271 7.069093 43 H 2.815004 3.531874 5.241757 5.440410 6.762035 26 27 28 29 30 26 C 0.000000 27 C 1.382314 0.000000 28 C 2.403278 1.397379 0.000000 29 C 2.785833 2.423966 1.398163 0.000000 30 C 2.412866 2.784823 2.402543 1.381270 0.000000 31 C 3.707923 2.444930 1.428024 2.446588 3.707838 32 H 12.426165 13.665038 13.857416 12.839408 11.517333 33 H 9.584981 10.935377 11.480708 10.778331 9.407231 34 H 8.944383 10.223017 10.602964 9.783712 8.442043 35 H 11.187416 12.214973 12.132166 11.002797 9.856829 36 H 6.235055 7.305187 7.293859 6.206362 4.909718 37 H 2.874686 4.204843 5.249939 5.290864 4.305042 38 H 1.080186 2.124189 3.375727 3.865928 3.398819 39 H 2.141046 1.079830 2.151263 3.401529 3.864636 40 H 3.865819 3.401320 2.151722 1.080006 2.141083 41 H 3.387326 3.864421 3.385482 2.139688 1.079675 42 H 8.263729 9.413551 9.527828 8.517445 7.232430 43 H 7.759696 9.013763 9.380707 8.580188 7.254894 31 32 33 34 35 31 C 0.000000 32 H 15.210949 0.000000 33 H 12.900321 4.154357 0.000000 34 H 11.987993 5.005590 3.572737 0.000000 35 H 13.340416 5.623061 7.022337 4.249187 0.000000 36 H 8.610043 6.650535 5.402889 4.511438 5.827321 37 H 6.580024 10.670270 7.301615 6.984375 10.090217 38 H 4.567112 12.446154 9.321603 8.852827 11.457944 39 H 2.665283 14.559663 11.658551 11.030620 13.177155 40 H 2.667084 13.163048 11.397765 10.301597 11.126970 41 H 4.583277 10.752525 8.964682 7.895964 9.000447 42 H 10.850857 4.578741 3.826878 4.525703 6.124883 43 H 10.756724 5.144978 2.779442 4.437923 7.174519 36 37 38 39 40 36 H 0.000000 37 H 5.517918 0.000000 38 H 6.585839 2.202517 0.000000 39 H 8.302139 4.645404 2.446466 0.000000 40 H 6.530690 6.312396 4.945880 4.291919 0.000000 41 H 4.104057 4.786898 4.288237 4.944247 2.472506 42 H 2.671045 7.026578 8.428465 10.340461 8.859892 43 H 3.372876 6.061680 7.706682 9.828007 9.116327 41 42 43 41 H 0.000000 42 H 6.501091 0.000000 43 H 6.748251 1.779743 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356167 0.0584348 0.0556395 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.2039954142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1687999427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001491 -0.000778 0.000394 Rot= 1.000000 0.000013 -0.000004 -0.000053 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1689 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2684 2458. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508993 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003619 -0.000016328 0.000008510 2 9 0.000006075 0.000006564 0.000007688 3 9 0.000006921 0.000010680 0.000002097 4 8 -0.000016986 -0.000024903 -0.000000272 5 1 0.000009038 0.000002224 -0.000003258 6 7 -0.000001144 0.000000020 0.000002348 7 7 0.000001194 -0.000013643 -0.000002101 8 7 -0.000018774 -0.000013455 0.000000011 9 7 0.000003017 -0.000009800 -0.000027787 10 7 -0.000000120 0.000001417 0.000007503 11 6 0.000001148 0.000013222 -0.000013433 12 6 0.000005569 0.000003740 -0.000002881 13 6 -0.000014806 -0.000012778 0.000006397 14 6 0.000045345 0.000040000 -0.000012702 15 6 -0.000001488 -0.000023820 0.000015806 16 6 -0.000003140 0.000017489 0.000000422 17 6 -0.000014321 -0.000018684 -0.000019916 18 6 0.000010006 0.000017149 0.000010515 19 6 0.000008285 -0.000002971 0.000012991 20 6 -0.000019555 0.000014206 -0.000024290 21 6 -0.000019317 -0.000005696 0.000006801 22 6 -0.000008269 0.000029374 0.000017302 23 6 0.000006257 0.000017063 -0.000006439 24 6 -0.000004686 -0.000019117 0.000012285 25 6 0.000001471 -0.000000770 0.000003665 26 6 0.000001622 -0.000003706 -0.000008949 27 6 -0.000000109 -0.000000966 0.000007953 28 6 -0.000001217 0.000000989 0.000006761 29 6 0.000001998 0.000005585 -0.000001563 30 6 0.000005622 -0.000001567 0.000002027 31 6 0.000010670 -0.000005943 -0.000010310 32 1 -0.000002385 -0.000000150 -0.000001084 33 1 -0.000005500 0.000002280 0.000000569 34 1 0.000001304 0.000000202 0.000007578 35 1 -0.000004704 -0.000002106 0.000002029 36 1 0.000002523 -0.000003096 -0.000001728 37 1 0.000001298 -0.000002086 -0.000001638 38 1 -0.000001339 0.000001612 0.000001427 39 1 0.000001909 0.000000153 -0.000002129 40 1 0.000003929 -0.000002699 0.000000315 41 1 0.000001792 -0.000000524 0.000001321 42 1 0.000003904 -0.000004267 -0.000001597 43 1 0.000000579 0.000005105 -0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045345 RMS 0.000010931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023937 RMS 0.000005708 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= -3.32D-08 DEPred=-3.24D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.68D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00113 0.00428 0.00627 0.01116 0.01226 Eigenvalues --- 0.01248 0.01502 0.01599 0.01653 0.01838 Eigenvalues --- 0.01854 0.01898 0.02072 0.02118 0.02121 Eigenvalues --- 0.02142 0.02182 0.02186 0.02190 0.02223 Eigenvalues --- 0.02224 0.02225 0.02250 0.02255 0.02259 Eigenvalues --- 0.02280 0.02314 0.02357 0.02401 0.02462 Eigenvalues --- 0.02509 0.02554 0.02567 0.03902 0.04737 Eigenvalues --- 0.05490 0.05557 0.06034 0.06410 0.07756 Eigenvalues --- 0.07891 0.08342 0.09317 0.11939 0.12727 Eigenvalues --- 0.15846 0.15906 0.15964 0.16001 0.16003 Eigenvalues --- 0.16006 0.16017 0.16029 0.16072 0.16154 Eigenvalues --- 0.16232 0.17831 0.20004 0.22016 0.22143 Eigenvalues --- 0.23009 0.23172 0.23604 0.23716 0.23824 Eigenvalues --- 0.23948 0.24566 0.24722 0.24986 0.25039 Eigenvalues --- 0.25160 0.25362 0.25653 0.25875 0.26561 Eigenvalues --- 0.28085 0.28618 0.32313 0.33464 0.34841 Eigenvalues --- 0.35250 0.35436 0.35490 0.35738 0.35810 Eigenvalues --- 0.35878 0.35942 0.36017 0.36057 0.36151 Eigenvalues --- 0.36317 0.36399 0.36751 0.37658 0.40146 Eigenvalues --- 0.40951 0.41392 0.42221 0.42955 0.43609 Eigenvalues --- 0.44276 0.45519 0.45640 0.46179 0.46432 Eigenvalues --- 0.47193 0.47242 0.47665 0.48385 0.49012 Eigenvalues --- 0.50228 0.50937 0.52397 0.52465 0.54009 Eigenvalues --- 0.54451 0.54693 0.55584 0.57011 0.58207 Eigenvalues --- 0.62028 0.70362 1.29146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.99224274D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46145 -0.31350 -0.14796 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058655 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33876 0.00001 0.00000 0.00004 0.00004 3.33880 R2 3.17220 -0.00001 0.00002 -0.00000 0.00002 3.17222 R3 2.54800 -0.00001 0.00001 -0.00003 -0.00002 2.54798 R4 2.59994 0.00001 0.00001 0.00001 0.00002 2.59996 R5 1.82358 -0.00001 0.00001 -0.00001 0.00000 1.82359 R6 2.66068 0.00002 -0.00005 0.00005 0.00001 2.66069 R7 2.56488 0.00000 -0.00001 0.00000 -0.00000 2.56488 R8 2.48995 0.00001 -0.00002 -0.00000 -0.00002 2.48994 R9 2.55377 0.00000 -0.00000 -0.00000 -0.00001 2.55377 R10 2.48886 -0.00000 0.00000 -0.00000 0.00000 2.48886 R11 2.54003 -0.00001 0.00002 -0.00000 0.00001 2.54005 R12 2.71922 0.00001 -0.00002 0.00002 -0.00000 2.71922 R13 2.53215 -0.00002 0.00001 -0.00003 -0.00003 2.53212 R14 2.52071 0.00001 -0.00001 0.00002 0.00001 2.52072 R15 2.19009 0.00001 -0.00000 0.00000 0.00000 2.19009 R16 2.03580 0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 -0.00000 -0.00000 2.03323 R18 2.92144 -0.00002 0.00003 -0.00005 -0.00003 2.92142 R19 2.04705 -0.00000 -0.00000 -0.00000 -0.00001 2.04704 R20 2.05601 -0.00000 0.00000 -0.00001 -0.00000 2.05601 R21 2.94136 -0.00000 0.00002 -0.00001 0.00001 2.94137 R22 2.78127 0.00001 0.00002 0.00001 0.00003 2.78130 R23 2.63457 -0.00001 -0.00000 -0.00001 -0.00001 2.63456 R24 2.62767 0.00002 -0.00002 0.00003 0.00001 2.62767 R25 2.61319 -0.00000 0.00000 -0.00000 -0.00000 2.61319 R26 2.03947 0.00000 -0.00001 0.00000 -0.00000 2.03947 R27 2.63086 0.00001 -0.00001 0.00002 0.00001 2.63087 R28 2.61433 -0.00000 0.00000 -0.00001 -0.00001 2.61432 R29 2.05202 0.00000 -0.00000 0.00000 -0.00000 2.05202 R30 2.58009 -0.00002 0.00001 -0.00002 -0.00002 2.58008 R31 2.60315 0.00000 -0.00000 0.00001 0.00001 2.60315 R32 2.04219 -0.00000 -0.00001 -0.00000 -0.00001 2.04218 R33 2.65004 -0.00001 0.00000 -0.00002 -0.00002 2.65002 R34 2.03600 0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77350 0.00000 0.00001 0.00000 0.00002 2.77352 R36 2.64020 -0.00000 0.00000 -0.00000 -0.00000 2.64020 R37 2.64196 0.00000 0.00000 0.00000 0.00001 2.64197 R38 2.61219 0.00001 -0.00000 0.00000 -0.00000 2.61219 R39 2.04126 -0.00000 -0.00000 -0.00000 -0.00000 2.04125 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64067 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R43 2.69857 -0.00001 -0.00000 -0.00001 -0.00001 2.69856 R44 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R45 2.04092 -0.00000 0.00000 -0.00000 0.00000 2.04092 R46 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04029 A1 1.55290 -0.00000 0.00001 -0.00001 -0.00000 1.55290 A2 1.90637 0.00000 -0.00000 0.00000 0.00000 1.90638 A3 1.78880 0.00000 -0.00000 0.00000 0.00000 1.78880 A4 1.78498 0.00001 -0.00001 0.00002 0.00001 1.78499 A5 1.91582 -0.00001 0.00000 -0.00002 -0.00002 1.91581 A6 2.10677 -0.00000 -0.00001 -0.00001 -0.00002 2.10674 A7 2.25368 0.00001 0.00001 0.00005 0.00006 2.25373 A8 1.95731 0.00001 0.00001 0.00001 0.00002 1.95733 A9 2.01050 -0.00001 0.00001 -0.00002 -0.00001 2.01050 A10 2.15083 0.00001 0.00000 0.00001 0.00001 2.15084 A11 2.12183 0.00001 -0.00001 0.00001 -0.00000 2.12182 A12 1.92455 0.00000 -0.00000 0.00001 0.00001 1.92456 A13 2.21948 0.00000 -0.00001 0.00001 -0.00000 2.21948 A14 2.13915 -0.00000 0.00001 -0.00002 -0.00001 2.13915 A15 1.93061 -0.00000 0.00001 0.00000 0.00001 1.93062 A16 1.87866 -0.00000 -0.00001 -0.00001 -0.00002 1.87864 A17 1.91749 0.00000 0.00003 -0.00000 0.00002 1.91751 A18 1.92778 0.00000 -0.00004 0.00003 -0.00002 1.92776 A19 1.88786 0.00000 -0.00001 0.00001 0.00001 1.88787 A20 1.92173 -0.00000 0.00003 -0.00003 -0.00000 1.92173 A21 1.83165 -0.00001 -0.00000 -0.00001 -0.00001 1.83164 A22 1.95154 0.00000 -0.00001 -0.00003 -0.00004 1.95150 A23 1.95730 -0.00000 0.00002 -0.00003 -0.00001 1.95729 A24 1.91892 0.00001 -0.00004 0.00007 0.00003 1.91894 A25 1.95141 0.00002 -0.00003 0.00014 0.00010 1.95151 A26 1.85484 -0.00001 0.00005 -0.00012 -0.00006 1.85478 A27 2.09252 -0.00001 -0.00003 -0.00001 -0.00004 2.09248 A28 2.12393 0.00002 -0.00000 0.00003 0.00003 2.12397 A29 2.06353 -0.00001 0.00002 -0.00002 0.00000 2.06354 A30 2.06628 0.00001 -0.00002 0.00003 0.00001 2.06629 A31 2.13927 -0.00001 -0.00000 -0.00004 -0.00004 2.13923 A32 2.07600 0.00000 0.00002 0.00001 0.00003 2.07603 A33 2.06220 0.00000 0.00000 0.00001 0.00001 2.06221 A34 2.08891 0.00001 -0.00002 0.00002 -0.00001 2.08890 A35 2.13106 -0.00001 0.00002 -0.00003 -0.00001 2.13105 A36 2.08326 0.00000 -0.00000 0.00000 0.00000 2.08326 A37 2.05718 -0.00001 0.00001 -0.00002 -0.00001 2.05717 A38 2.14178 0.00000 -0.00001 0.00002 0.00001 2.14178 A39 2.06127 0.00000 -0.00000 0.00001 0.00001 2.06128 A40 2.03705 0.00001 0.00001 0.00001 0.00002 2.03706 A41 2.08879 -0.00001 -0.00001 -0.00001 -0.00001 2.08878 A42 2.15637 0.00000 -0.00000 -0.00000 -0.00001 2.15636 A43 2.22657 0.00001 -0.00002 0.00001 -0.00001 2.22657 A44 2.04287 -0.00001 -0.00000 -0.00002 -0.00002 2.04285 A45 2.01370 -0.00000 0.00002 0.00000 0.00003 2.01372 A46 1.96811 -0.00000 -0.00001 -0.00001 -0.00002 1.96809 A47 2.19325 -0.00000 -0.00001 -0.00001 -0.00002 2.19322 A48 2.12051 0.00000 0.00002 0.00002 0.00004 2.12055 A49 1.95243 0.00000 -0.00001 0.00002 0.00000 1.95244 A50 2.10056 -0.00000 -0.00002 -0.00001 -0.00003 2.10053 A51 2.23017 -0.00000 0.00003 -0.00000 0.00003 2.23020 A52 1.99400 -0.00001 0.00001 -0.00001 -0.00000 1.99399 A53 2.10041 0.00000 -0.00002 0.00000 -0.00001 2.10040 A54 2.18873 0.00000 0.00001 0.00001 0.00002 2.18875 A55 2.12094 0.00000 0.00003 -0.00000 0.00002 2.12097 A56 2.07902 -0.00000 -0.00001 0.00000 -0.00001 2.07901 A57 2.08322 0.00000 -0.00001 -0.00000 -0.00001 2.08320 A58 2.10355 -0.00000 0.00001 -0.00000 0.00001 2.10356 A59 2.10773 0.00000 0.00000 0.00001 0.00001 2.10774 A60 2.07189 -0.00000 -0.00001 -0.00000 -0.00002 2.07188 A61 2.08863 -0.00000 0.00000 0.00000 0.00001 2.08863 A62 2.10005 -0.00000 0.00000 -0.00000 -0.00000 2.10005 A63 2.09451 0.00000 -0.00001 0.00000 -0.00001 2.09450 A64 2.09863 -0.00000 -0.00001 -0.00000 -0.00001 2.09862 A65 2.09158 -0.00000 0.00001 -0.00001 -0.00000 2.09158 A66 2.09297 0.00000 0.00001 0.00001 0.00001 2.09298 A67 2.08789 -0.00000 0.00001 -0.00000 0.00001 2.08790 A68 2.09386 0.00000 -0.00001 0.00000 -0.00001 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10444 0.00000 0.00000 0.00000 0.00001 2.10445 A71 2.07917 -0.00000 -0.00001 -0.00000 -0.00001 2.07916 A72 2.09957 -0.00000 0.00000 -0.00000 0.00000 2.09957 A73 3.14177 -0.00000 -0.00001 -0.00001 -0.00001 3.14176 A74 3.14132 -0.00000 -0.00002 -0.00001 -0.00003 3.14129 D1 -0.00552 -0.00000 0.00003 -0.00007 -0.00004 -0.00556 D2 3.08133 -0.00000 -0.00000 -0.00008 -0.00009 3.08124 D3 0.00164 0.00000 -0.00002 0.00007 0.00005 0.00169 D4 3.13656 0.00000 0.00009 0.00003 0.00012 3.13668 D5 -2.84942 0.00001 -0.00048 0.00015 -0.00033 -2.84975 D6 -0.76979 0.00001 -0.00053 0.00020 -0.00033 -0.77012 D7 1.31171 -0.00001 -0.00045 0.00001 -0.00044 1.31127 D8 0.00329 0.00000 -0.00001 0.00004 0.00003 0.00332 D9 3.13698 0.00000 0.00000 0.00002 0.00002 3.13699 D10 -0.01152 -0.00000 0.00001 -0.00001 -0.00000 -0.01152 D11 3.13323 -0.00000 0.00000 -0.00003 -0.00002 3.13320 D12 -0.01296 0.00000 -0.00000 0.00004 0.00004 -0.01292 D13 -3.03947 -0.00000 -0.00000 -0.00013 -0.00013 -3.03960 D14 0.00598 -0.00000 0.00001 -0.00005 -0.00004 0.00594 D15 -3.12785 -0.00000 -0.00000 -0.00003 -0.00003 -3.12788 D16 0.01621 -0.00000 -0.00000 -0.00002 -0.00002 0.01619 D17 -3.12836 0.00000 0.00000 -0.00000 -0.00000 -3.12837 D18 3.03019 0.00000 -0.00001 0.00016 0.00016 3.03035 D19 -0.11438 0.00000 -0.00000 0.00018 0.00018 -0.11420 D20 1.75754 0.00000 0.00003 0.00013 0.00015 1.75769 D21 -0.35007 -0.00000 0.00008 0.00010 0.00018 -0.34988 D22 -2.44266 0.00000 0.00004 0.00014 0.00019 -2.44247 D23 -1.24430 -0.00000 0.00003 -0.00008 -0.00005 -1.24435 D24 2.93128 -0.00000 0.00009 -0.00010 -0.00002 2.93127 D25 0.83869 0.00000 0.00005 -0.00006 -0.00001 0.83868 D26 0.00801 0.00000 -0.00004 0.00005 0.00001 0.00802 D27 -3.08143 0.00000 -0.00000 0.00006 0.00006 -3.08137 D28 -0.00685 0.00000 0.00003 0.00000 0.00003 -0.00682 D29 -3.13874 -0.00000 -0.00001 -0.00002 -0.00002 -3.13876 D30 1.21179 -0.00000 0.00007 -0.00004 0.00003 1.21182 D31 -0.88959 0.00000 0.00010 -0.00003 0.00007 -0.88952 D32 -2.94550 0.00000 0.00008 -0.00001 0.00007 -2.94543 D33 -2.99327 -0.00000 0.00004 -0.00004 -0.00001 -2.99328 D34 1.18853 -0.00000 0.00007 -0.00003 0.00004 1.18857 D35 -0.86737 -0.00000 0.00005 -0.00001 0.00003 -0.86734 D36 -0.88899 -0.00000 0.00004 -0.00005 -0.00001 -0.88901 D37 -2.99038 0.00000 0.00007 -0.00004 0.00003 -2.99035 D38 1.23690 0.00000 0.00005 -0.00002 0.00003 1.23693 D39 -0.06873 0.00000 0.00002 0.00003 0.00006 -0.06867 D40 -3.12292 0.00000 0.00009 -0.00001 0.00008 -3.12284 D41 1.95854 -0.00001 -0.00001 0.00004 0.00003 1.95857 D42 -1.09565 -0.00001 0.00006 -0.00001 0.00005 -1.09560 D43 -2.20976 0.00001 -0.00003 0.00017 0.00013 -2.20963 D44 1.01923 0.00001 0.00003 0.00012 0.00015 1.01939 D45 0.10269 0.00000 0.00019 -0.00007 0.00012 0.10281 D46 -3.02763 0.00000 0.00018 -0.00002 0.00017 -3.02746 D47 -1.94920 0.00000 0.00019 -0.00012 0.00007 -1.94913 D48 1.20367 0.00000 0.00019 -0.00007 0.00012 1.20379 D49 2.24008 -0.00001 0.00023 -0.00020 0.00002 2.24011 D50 -0.89024 -0.00001 0.00022 -0.00015 0.00007 -0.89017 D51 -3.08587 -0.00000 0.00010 -0.00002 0.00008 -3.08579 D52 -0.00632 -0.00000 0.00008 -0.00003 0.00005 -0.00626 D53 -0.02868 0.00000 0.00004 0.00002 0.00006 -0.02861 D54 3.05087 0.00000 0.00002 0.00002 0.00004 3.05091 D55 0.04180 0.00000 -0.00017 0.00007 -0.00009 0.04171 D56 3.13551 0.00000 -0.00020 0.00010 -0.00010 3.13541 D57 -3.01379 0.00000 -0.00010 0.00003 -0.00007 -3.01386 D58 0.07992 0.00000 -0.00013 0.00005 -0.00008 0.07984 D59 3.13635 -0.00000 0.00006 0.00002 0.00007 3.13643 D60 -0.05390 -0.00000 0.00008 -0.00009 -0.00002 -0.05392 D61 0.05451 -0.00000 0.00008 0.00002 0.00010 0.05461 D62 -3.13575 -0.00000 0.00010 -0.00008 0.00001 -3.13574 D63 -3.10144 0.00000 -0.00009 -0.00002 -0.00011 -3.10155 D64 0.08612 0.00000 -0.00012 0.00007 -0.00006 0.08606 D65 0.08954 0.00000 -0.00011 0.00009 -0.00002 0.08952 D66 -3.00608 0.00000 -0.00014 0.00018 0.00003 -3.00605 D67 -0.03919 -0.00000 0.00002 -0.00001 0.00000 -0.03918 D68 3.05410 -0.00000 0.00006 -0.00011 -0.00005 3.05405 D69 3.04723 -0.00000 0.00007 -0.00003 0.00004 3.04727 D70 -0.04512 -0.00000 0.00010 -0.00006 0.00005 -0.04508 D71 0.08708 0.00000 0.00008 0.00011 0.00019 0.08726 D72 -3.11372 0.00000 0.00004 0.00009 0.00013 -3.11359 D73 -3.06563 0.00000 0.00008 0.00006 0.00014 -3.06549 D74 0.01676 0.00000 0.00004 0.00004 0.00008 0.01684 D75 0.00256 -0.00000 -0.00000 -0.00006 -0.00006 0.00251 D76 3.13388 -0.00000 0.00003 -0.00003 0.00000 3.13388 D77 -3.13175 -0.00000 -0.00012 -0.00002 -0.00014 -3.13188 D78 -0.00043 -0.00000 -0.00009 0.00001 -0.00008 -0.00051 D79 -3.08182 -0.00000 -0.00102 -0.00009 -0.00111 -3.08293 D80 0.06067 -0.00000 -0.00099 -0.00009 -0.00108 0.05959 D81 0.07063 -0.00000 -0.00105 -0.00012 -0.00117 0.06946 D82 -3.07007 -0.00000 -0.00102 -0.00011 -0.00114 -3.07121 D83 -3.13844 0.00000 0.00001 0.00000 0.00001 -3.13843 D84 0.00820 -0.00000 -0.00007 -0.00000 -0.00007 0.00813 D85 0.00226 -0.00000 -0.00002 -0.00000 -0.00002 0.00223 D86 -3.13429 -0.00000 -0.00010 -0.00001 -0.00010 -3.13439 D87 3.13862 -0.00000 -0.00001 0.00000 -0.00001 3.13862 D88 -0.00152 -0.00000 -0.00002 0.00000 -0.00002 -0.00153 D89 -0.00209 0.00000 0.00002 0.00000 0.00002 -0.00207 D90 3.14095 0.00000 0.00001 0.00000 0.00001 3.14097 D91 -0.00073 -0.00000 0.00001 -0.00000 0.00001 -0.00072 D92 -3.14086 -0.00000 -0.00001 -0.00000 -0.00002 -3.14088 D93 3.13592 0.00000 0.00008 0.00000 0.00009 3.13601 D94 -0.00421 0.00000 0.00006 0.00000 0.00006 -0.00415 D95 -0.00098 0.00000 0.00000 0.00000 0.00001 -0.00098 D96 3.14100 0.00000 -0.00001 0.00000 -0.00001 3.14100 D97 3.13915 0.00000 0.00003 0.00000 0.00003 3.13919 D98 -0.00205 0.00000 0.00002 0.00000 0.00002 -0.00202 D99 0.00115 -0.00000 -0.00001 0.00000 -0.00001 0.00114 D100 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D101 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D102 -0.00004 -0.00000 0.00001 0.00000 0.00001 -0.00002 D103 0.00040 0.00000 -0.00001 -0.00000 -0.00001 0.00039 D104 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D105 -3.14039 -0.00000 -0.00002 -0.00000 -0.00002 -3.14041 D106 -0.00027 -0.00000 -0.00001 -0.00000 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003601 0.000006 NO RMS Displacement 0.000587 0.000004 NO Predicted change in Energy=-1.967968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.232551 5.342383 7.762220 2 9 0 -0.196708 7.364151 1.418985 3 9 0 2.998411 10.100676 4.848231 4 8 0 2.759499 5.898121 5.089724 5 1 0 1.815888 5.708087 5.021084 6 7 0 4.873254 6.226875 1.528317 7 7 0 4.820195 8.233492 2.562397 8 7 0 4.704710 7.230523 3.460721 9 7 0 1.903278 7.715392 8.766972 10 7 0 -0.135301 9.172929 15.923620 11 6 0 4.922368 7.579239 1.423923 12 6 0 4.726511 6.046305 2.825229 13 6 0 4.441814 7.512427 4.847078 14 6 0 2.947058 7.291024 5.173634 15 6 0 2.060532 8.056755 4.148722 16 6 0 1.277736 7.346232 3.239858 17 6 0 0.553992 8.056318 2.299531 18 6 0 0.536075 9.448209 2.276431 19 6 0 1.345020 10.151625 3.150913 20 6 0 2.100087 9.442464 4.040327 21 6 0 2.593111 7.819516 6.500892 22 6 0 2.233961 7.103599 7.621633 23 6 0 1.791810 5.501543 9.374159 24 6 0 1.659717 6.846327 9.749168 25 6 0 1.277521 7.323409 11.083487 26 6 0 1.084283 6.439147 12.147778 27 6 0 0.720799 6.910746 13.395281 28 6 0 0.546456 8.283165 13.592115 29 6 0 0.739426 9.176439 12.533962 30 6 0 1.102360 8.694807 11.291300 31 6 0 0.170271 8.774234 14.879193 32 1 0 5.043413 8.094998 0.485889 33 1 0 4.636346 5.108481 3.344844 34 1 0 1.259801 6.267630 3.207350 35 1 0 -0.153226 9.935679 1.593516 36 1 0 2.603004 8.893475 6.620810 37 1 0 1.639356 4.627720 9.985707 38 1 0 1.219948 5.375862 12.014301 39 1 0 0.572938 6.224451 14.215749 40 1 0 0.603808 10.236311 12.691101 41 1 0 1.253224 9.374832 10.466375 42 1 0 4.720897 8.542791 5.031163 43 1 0 5.028806 6.847617 5.477312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086993 0.000000 3 F 5.631983 5.427438 0.000000 4 O 2.780064 4.935861 4.216263 0.000000 5 H 2.796637 4.446145 4.552261 0.965000 0.000000 6 N 6.827678 5.197102 5.435366 4.154475 4.670765 7 N 6.487879 5.218473 3.468474 4.010962 4.631271 8 N 5.308441 5.311349 3.615857 2.865797 3.619093 9 N 2.597907 7.650243 4.716506 4.190195 4.250716 10 N 9.321386 14.617109 11.547515 11.682359 11.605066 11 C 7.239658 5.123595 4.667456 4.576272 5.107934 12 C 5.575772 5.286996 4.849412 3.003171 3.661680 13 C 4.252998 5.769721 2.963519 2.344151 3.190831 14 C 3.317906 4.897550 2.828899 1.407977 1.951539 15 C 4.522696 3.609196 2.355110 2.456368 2.517361 16 C 5.037742 2.343050 3.624162 2.777527 2.479091 17 C 6.326451 1.348335 4.080497 4.160199 3.809648 18 C 7.059017 2.369702 3.619801 5.045925 4.812437 19 C 6.721657 3.625812 2.370060 4.883854 4.843994 20 C 5.539016 4.057842 1.375841 3.754787 3.871462 21 C 2.803060 5.815172 2.845918 2.389736 2.692961 22 C 1.766819 6.666999 4.154349 2.853055 2.980787 23 C 1.678669 8.408823 6.564445 4.410223 4.358039 24 C 2.556940 8.550228 6.033413 4.880474 4.865671 25 C 3.983385 9.776380 7.039396 6.336631 6.296970 26 C 4.664175 10.844518 8.387733 7.274282 7.201352 27 C 6.039580 12.019944 9.402938 8.611850 8.530696 28 C 6.743796 12.230371 9.261260 9.103660 9.039085 29 C 6.300708 11.300595 8.063975 8.381213 8.344554 30 C 4.997047 10.045936 6.861824 7.001935 6.981778 31 C 8.165899 13.538841 10.506095 10.526625 10.454264 32 H 8.271810 5.372492 5.218697 5.589082 6.056588 33 H 5.034496 5.670572 5.464890 2.681547 3.335310 34 H 4.748597 2.553825 4.517466 2.434947 1.977866 35 H 8.052529 2.577811 4.533565 6.083528 5.787760 36 H 3.748374 6.102147 2.180761 3.367619 3.650392 37 H 2.409671 9.178666 7.628496 5.180664 5.083880 38 H 4.371118 10.872945 8.765807 7.112857 7.026422 39 H 6.721637 12.870449 10.423936 9.389988 9.292655 40 H 7.134227 11.659791 8.201411 9.013757 8.989055 41 H 4.952997 9.380853 5.927569 6.577595 6.588839 42 H 4.888062 6.214488 2.329685 3.293143 4.058906 43 H 3.912234 6.636476 3.885954 2.490285 3.439405 6 7 8 9 10 6 N 0.000000 7 N 2.258019 0.000000 8 N 2.184010 1.351396 0.000000 9 N 7.964582 6.875579 6.019919 0.000000 10 N 15.523840 14.281518 13.510089 7.582732 0.000000 11 C 1.357276 1.317046 2.077865 7.940643 15.438947 12 C 1.317619 2.204914 1.344134 6.786811 14.317152 13 C 3.585103 2.425464 1.438948 4.674497 12.099464 14 C 4.258049 3.348947 2.455010 3.765852 11.340401 15 C 4.257510 3.188010 2.854415 4.633518 12.029785 16 C 4.136434 3.714190 3.436033 5.574636 12.892296 17 C 4.753699 4.277964 4.388480 6.615482 13.687138 18 C 5.454154 4.462174 4.868078 6.855583 13.666465 19 C 5.521315 4.012783 4.462772 6.147113 12.895396 20 C 4.933626 3.323384 3.465933 5.036138 12.094720 21 C 5.697549 4.543460 3.748121 2.371039 9.902714 22 C 6.697985 5.793197 4.840857 1.339942 8.877979 23 C 8.460416 7.939443 6.814918 2.298310 7.751663 24 C 8.848329 7.972611 6.997439 1.333906 6.838057 25 C 10.268055 9.272959 8.358278 2.431350 5.370631 26 C 11.277159 10.443000 9.444508 3.705321 4.818498 27 C 12.591084 11.657876 10.708374 4.844270 3.498982 28 C 12.980167 11.828862 11.002012 5.044337 2.586965 29 C 12.120755 10.815449 10.091272 4.204691 3.500705 30 C 10.752961 9.498887 8.742942 2.823642 4.818588 31 C 14.382385 13.176406 12.382475 6.440785 1.158947 32 H 2.146042 2.093058 3.116354 8.864586 16.318840 33 H 2.146323 3.226720 2.126303 6.607959 14.053966 34 H 3.984703 4.117886 3.585911 5.780959 13.118331 35 H 6.246998 5.345193 5.865481 7.785715 14.350401 36 H 6.180475 4.671427 4.143518 2.546273 9.701478 37 H 9.194718 8.844482 7.664621 3.329968 7.685515 38 H 11.136729 10.510296 9.420566 4.060232 5.615798 39 H 13.396405 12.564874 11.565222 5.803610 3.480221 40 H 12.606010 11.152572 10.538125 4.841740 3.482275 41 H 10.144118 8.746360 8.098766 2.462576 5.634739 42 H 4.201977 2.490047 2.046607 4.751824 11.942585 43 H 4.000509 3.234331 2.078050 4.619937 11.882779 11 12 13 14 15 11 C 0.000000 12 C 2.086121 0.000000 13 C 3.457367 2.513651 0.000000 14 C 4.247970 3.198560 1.545947 0.000000 15 C 3.980284 3.591795 2.540570 1.556508 0.000000 16 C 4.078635 3.708879 3.552769 2.555225 1.394147 17 C 4.480737 4.661161 4.679847 3.817447 2.385198 18 C 4.843489 5.425300 5.060659 4.342818 2.786680 19 C 4.732556 5.328621 4.408228 3.852397 2.428180 20 C 4.275798 4.461890 3.139996 2.574964 1.390504 21 C 5.590956 4.605017 2.499422 1.471801 2.423350 22 C 6.772398 5.507828 3.569301 2.556625 3.605508 23 C 8.793376 7.197063 5.617885 4.709697 5.822929 24 C 8.971719 7.614866 5.675758 4.773941 5.743760 25 C 10.327513 9.040208 6.995804 6.141235 7.017255 26 C 11.446911 10.016490 8.107106 7.268721 8.219161 27 C 12.704860 11.336621 9.342363 8.526214 9.413132 28 C 12.950251 11.764448 9.604349 8.810111 9.566679 29 C 11.978357 10.952356 8.692802 7.912197 8.562199 30 C 10.639647 9.582453 7.353773 6.542122 7.234751 31 C 14.319733 13.171901 10.976410 10.203350 10.919289 32 H 1.077296 3.125713 4.440865 5.197695 4.723917 33 H 3.142673 1.075939 2.841392 3.310840 3.996669 34 H 4.279641 3.494722 3.789912 2.785758 2.174471 35 H 5.598502 6.360517 6.129617 5.424316 3.867836 36 H 5.840745 5.198278 2.904245 2.186445 2.665632 37 H 9.632953 7.925614 6.525398 5.653258 6.782777 38 H 11.433236 9.858222 8.143366 7.310642 8.352311 39 H 13.578800 12.125505 10.217587 9.409244 10.339986 40 H 12.355537 11.484262 9.147597 8.407012 8.935589 41 H 9.922334 9.029393 6.723998 5.935018 6.503984 42 H 3.739145 3.331459 1.083247 2.175712 2.844728 43 H 4.120262 2.786938 1.087992 2.150001 3.469555 16 17 18 19 20 16 C 0.000000 17 C 1.382838 0.000000 18 C 2.428283 1.392198 0.000000 19 C 2.807609 2.396015 1.383439 0.000000 20 C 2.389811 2.709645 2.357433 1.365317 0.000000 21 C 3.548035 4.676058 4.972937 4.268351 2.988547 22 C 4.491457 5.661690 6.078749 5.483431 4.279482 23 C 6.426258 7.622954 8.217711 7.781495 6.638950 24 C 6.539642 7.627830 7.992130 7.386541 6.286868 25 C 7.843662 8.844124 9.090035 8.421941 7.400886 26 C 8.956074 9.994219 10.334334 9.736224 8.705316 27 C 10.180002 11.155977 11.406211 10.762900 9.789136 28 C 10.420260 11.294864 11.375505 10.637083 9.746507 29 C 9.487877 10.297215 10.263145 9.453007 8.606045 30 C 8.165484 9.031073 9.064003 8.273276 7.357382 31 C 11.778786 12.605973 12.626071 11.867173 11.029585 32 H 4.724968 4.842076 5.035208 5.001018 4.807584 33 H 4.037180 5.142766 6.065227 6.025259 5.069489 34 H 1.079241 2.126430 3.392119 3.885340 3.388141 35 H 3.385754 2.128523 1.085881 2.171834 3.362672 36 H 3.947294 4.855176 4.842886 3.899442 2.685742 37 H 7.282002 8.485906 9.159000 8.792870 7.664305 38 H 8.993139 10.099757 10.577230 10.068922 8.994229 39 H 11.055556 12.056216 12.366943 11.766452 10.780863 40 H 9.906196 10.617890 10.444666 9.569313 8.815041 41 H 7.505889 8.302093 8.221610 7.357161 6.481963 42 H 4.061513 5.006153 5.091273 4.185718 2.942757 43 H 4.396060 5.619893 6.098634 5.467986 4.168399 21 22 23 24 25 21 C 0.000000 22 C 1.377529 0.000000 23 C 3.777664 2.415249 0.000000 24 C 3.517046 2.218637 1.402328 0.000000 25 C 4.793440 3.598267 2.550587 1.467681 0.000000 26 C 6.005772 4.716911 3.012086 2.500050 1.397131 27 C 7.201667 5.971755 4.393443 3.765615 2.413425 28 C 7.395215 6.315513 5.203795 4.251129 2.783667 29 C 6.455642 5.537263 4.959509 3.745856 2.413948 30 C 5.092787 4.156792 3.787837 2.470971 1.398070 31 C 8.773686 7.728003 6.606460 5.679123 4.211684 32 H 6.500780 7.732705 9.813270 9.940669 11.273259 33 H 4.635209 5.295552 6.678212 7.272949 8.722053 34 H 3.877305 4.597143 6.236943 6.579529 7.946604 35 H 6.008565 7.075135 9.164231 8.907610 9.946384 36 H 1.080678 2.083625 4.443441 3.855804 4.912992 37 H 4.820907 3.474533 1.077404 2.231274 2.933050 38 H 6.185038 4.827922 2.704288 2.736146 2.159321 39 H 8.132918 6.856696 5.044725 4.638768 3.393408 40 H 6.936635 6.178252 5.901821 4.611064 3.394600 41 H 4.465351 3.770001 4.060219 2.659504 2.142371 42 H 2.685276 3.868676 6.057256 5.874383 7.069254 43 H 2.815123 3.531968 5.241705 5.440543 6.762227 26 27 28 29 30 26 C 0.000000 27 C 1.382313 0.000000 28 C 2.403283 1.397381 0.000000 29 C 2.785827 2.423960 1.398164 0.000000 30 C 2.412857 2.784815 2.402546 1.381267 0.000000 31 C 3.707921 2.444927 1.428018 2.446592 3.707840 32 H 12.426432 13.665279 13.857532 12.839388 11.517317 33 H 9.585378 10.935764 11.480957 10.778412 9.407282 34 H 8.943796 10.222429 10.602575 9.783540 8.441933 35 H 11.187029 12.214573 12.132054 11.003029 9.857144 36 H 6.235191 7.305297 7.293899 6.206316 4.909672 37 H 2.874704 4.204895 5.250036 5.290966 4.305129 38 H 1.080183 2.124175 3.375721 3.865919 3.398816 39 H 2.141045 1.079830 2.151260 3.401523 3.864628 40 H 3.865813 3.401314 2.151719 1.080006 2.141082 41 H 3.387315 3.864413 3.385485 2.139688 1.079674 42 H 8.264169 9.413969 9.528025 8.517372 7.232305 43 H 7.760234 9.014274 9.380953 8.580123 7.254761 31 32 33 34 35 31 C 0.000000 32 H 15.211051 0.000000 33 H 12.900573 4.154349 0.000000 34 H 11.987580 5.006131 3.572617 0.000000 35 H 13.340271 5.623167 7.022037 4.249198 0.000000 36 H 8.610070 6.650595 5.403019 4.511204 5.827236 37 H 6.580122 10.670340 7.301653 6.984232 10.090424 38 H 4.567095 12.446561 9.322165 8.852075 11.457326 39 H 2.665275 14.559985 11.659042 11.029892 13.176544 40 H 2.667090 13.162922 11.397742 10.301568 11.127439 41 H 4.583281 10.752377 8.964568 7.896088 9.001127 42 H 10.851058 4.578652 3.826919 4.525687 6.124919 43 H 10.756979 5.144946 2.779575 4.437850 7.174500 36 37 38 39 40 36 H 0.000000 37 H 5.517954 0.000000 38 H 6.586060 2.202456 0.000000 39 H 8.302286 4.645434 2.446447 0.000000 40 H 6.530576 6.312512 4.945871 4.291913 0.000000 41 H 4.103898 4.786984 4.288233 4.944239 2.472507 42 H 2.671222 7.026463 8.429134 10.341030 8.859632 43 H 3.373075 6.061513 7.707509 9.828702 9.116063 41 42 43 41 H 0.000000 42 H 6.500660 0.000000 43 H 6.747784 1.779739 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3356054 0.0584344 0.0556397 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1943824354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1591871881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001026 -0.000527 0.000277 Rot= 1.000000 0.000009 -0.000002 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2285 1556. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2425 2202. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508996 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003551 -0.000010493 0.000012682 2 9 0.000006220 0.000003255 0.000001874 3 9 0.000003741 0.000000624 -0.000000841 4 8 -0.000012709 -0.000026732 0.000003126 5 1 0.000010191 0.000002986 -0.000005171 6 7 -0.000004417 0.000000693 -0.000003345 7 7 -0.000003103 -0.000009976 -0.000004803 8 7 -0.000011030 -0.000016529 -0.000008484 9 7 0.000004691 -0.000002759 -0.000024255 10 7 0.000001199 0.000001480 0.000006614 11 6 0.000004094 0.000015831 -0.000010671 12 6 0.000002779 0.000003555 0.000011677 13 6 -0.000019474 -0.000009034 0.000009696 14 6 0.000030955 0.000035074 -0.000007503 15 6 0.000002558 -0.000020743 0.000017238 16 6 -0.000002348 0.000015646 -0.000004549 17 6 -0.000016469 -0.000013548 -0.000011857 18 6 0.000006837 0.000013701 0.000009602 19 6 0.000005757 -0.000000759 0.000009485 20 6 -0.000008857 0.000016574 -0.000014703 21 6 -0.000011362 -0.000005633 -0.000004891 22 6 -0.000008503 0.000016013 0.000017699 23 6 0.000006037 0.000011215 -0.000013718 24 6 -0.000005431 -0.000014196 0.000016786 25 6 0.000001906 0.000003057 0.000000758 26 6 0.000002365 -0.000005790 -0.000009117 27 6 -0.000000581 0.000001058 0.000009338 28 6 0.000001366 -0.000002123 0.000001625 29 6 0.000001353 0.000007088 0.000001013 30 6 0.000005636 -0.000004057 -0.000000417 31 6 0.000007537 -0.000004947 -0.000007158 32 1 -0.000001606 -0.000000418 -0.000001638 33 1 -0.000004895 0.000000966 0.000001610 34 1 -0.000001318 0.000001264 0.000004885 35 1 -0.000004674 -0.000000979 0.000001390 36 1 0.000002213 0.000000121 0.000000381 37 1 0.000000832 -0.000002565 -0.000001816 38 1 -0.000001193 0.000001474 0.000001173 39 1 0.000002080 -0.000000379 -0.000002273 40 1 0.000003997 -0.000002604 -0.000000051 41 1 0.000001553 0.000000333 0.000001856 42 1 0.000005182 -0.000001747 -0.000000760 43 1 0.000000442 0.000004003 -0.000002488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035074 RMS 0.000009228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024174 RMS 0.000004595 Search for a local minimum. Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.78D-08 DEPred=-1.97D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 2.46D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00109 0.00433 0.00559 0.01099 0.01177 Eigenvalues --- 0.01236 0.01499 0.01561 0.01649 0.01839 Eigenvalues --- 0.01855 0.01900 0.02072 0.02091 0.02118 Eigenvalues --- 0.02125 0.02182 0.02186 0.02188 0.02224 Eigenvalues --- 0.02225 0.02230 0.02254 0.02258 0.02267 Eigenvalues --- 0.02286 0.02322 0.02344 0.02395 0.02501 Eigenvalues --- 0.02507 0.02546 0.02672 0.03799 0.04764 Eigenvalues --- 0.05525 0.05599 0.06130 0.06480 0.07401 Eigenvalues --- 0.07888 0.08345 0.09290 0.11895 0.12730 Eigenvalues --- 0.15807 0.15917 0.15955 0.16001 0.16003 Eigenvalues --- 0.16006 0.16018 0.16041 0.16050 0.16145 Eigenvalues --- 0.16239 0.16785 0.19473 0.21967 0.22063 Eigenvalues --- 0.23002 0.23016 0.23536 0.23671 0.23809 Eigenvalues --- 0.23891 0.24184 0.24873 0.24972 0.25036 Eigenvalues --- 0.25121 0.25448 0.25654 0.25865 0.26659 Eigenvalues --- 0.28054 0.28988 0.32397 0.33553 0.34874 Eigenvalues --- 0.35265 0.35460 0.35556 0.35774 0.35813 Eigenvalues --- 0.35878 0.35936 0.36003 0.36058 0.36162 Eigenvalues --- 0.36319 0.36397 0.36786 0.39081 0.40224 Eigenvalues --- 0.41088 0.41357 0.42223 0.42946 0.43327 Eigenvalues --- 0.44063 0.45427 0.46111 0.46217 0.46464 Eigenvalues --- 0.47188 0.47258 0.47969 0.48518 0.49173 Eigenvalues --- 0.50401 0.51379 0.52417 0.52571 0.53999 Eigenvalues --- 0.54217 0.54755 0.56193 0.56378 0.58033 Eigenvalues --- 0.62072 0.71343 1.28974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.34795523D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.48003 -1.48003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096605 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33880 0.00001 0.00006 0.00000 0.00006 3.33887 R2 3.17222 -0.00001 0.00003 -0.00003 0.00000 3.17223 R3 2.54798 -0.00001 -0.00003 -0.00000 -0.00003 2.54796 R4 2.59996 0.00000 0.00003 -0.00000 0.00003 2.59999 R5 1.82359 -0.00001 0.00000 -0.00001 -0.00001 1.82358 R6 2.66069 0.00002 0.00001 0.00003 0.00004 2.66073 R7 2.56488 0.00001 -0.00001 0.00001 0.00001 2.56489 R8 2.48994 0.00001 -0.00002 0.00001 -0.00001 2.48993 R9 2.55377 0.00001 -0.00001 0.00001 -0.00000 2.55377 R10 2.48886 -0.00000 0.00000 -0.00001 -0.00000 2.48885 R11 2.54005 -0.00001 0.00002 -0.00002 0.00000 2.54005 R12 2.71922 0.00001 -0.00000 0.00001 0.00001 2.71922 R13 2.53212 -0.00002 -0.00004 -0.00001 -0.00005 2.53208 R14 2.52072 0.00001 0.00001 0.00001 0.00002 2.52074 R15 2.19009 0.00001 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 -0.00000 0.00000 -0.00000 2.03579 R17 2.03323 0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92142 -0.00002 -0.00004 -0.00005 -0.00009 2.92133 R19 2.04704 0.00000 -0.00001 0.00000 -0.00001 2.04703 R20 2.05601 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R21 2.94137 -0.00000 0.00002 -0.00003 -0.00001 2.94137 R22 2.78130 0.00000 0.00004 -0.00001 0.00003 2.78133 R23 2.63456 -0.00000 -0.00001 0.00001 -0.00001 2.63455 R24 2.62767 0.00001 0.00001 0.00001 0.00002 2.62769 R25 2.61319 0.00000 -0.00000 0.00000 -0.00000 2.61318 R26 2.03947 -0.00000 -0.00000 -0.00000 -0.00000 2.03947 R27 2.63087 0.00001 0.00001 0.00001 0.00002 2.63089 R28 2.61432 0.00000 -0.00001 0.00000 -0.00001 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 -0.00000 2.05202 R30 2.58008 -0.00001 -0.00003 -0.00000 -0.00003 2.58004 R31 2.60315 0.00001 0.00001 0.00000 0.00001 2.60317 R32 2.04218 0.00000 -0.00001 0.00000 -0.00001 2.04218 R33 2.65002 -0.00001 -0.00003 0.00001 -0.00002 2.64999 R34 2.03600 0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00002 -0.00001 0.00001 2.77353 R36 2.64020 -0.00000 -0.00000 0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00001 -0.00000 0.00001 2.64197 R38 2.61219 0.00000 -0.00000 0.00001 0.00001 2.61220 R39 2.04125 -0.00000 -0.00001 -0.00000 -0.00001 2.04124 R40 2.64067 -0.00000 0.00000 -0.00000 0.00000 2.64067 R41 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69856 -0.00000 -0.00002 0.00000 -0.00001 2.69855 R44 2.61022 0.00000 -0.00001 0.00000 -0.00000 2.61021 R45 2.04092 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04029 A1 1.55290 -0.00000 -0.00001 0.00000 -0.00000 1.55290 A2 1.90638 0.00000 0.00001 -0.00002 -0.00002 1.90636 A3 1.78880 0.00000 0.00000 0.00001 0.00001 1.78882 A4 1.78499 0.00001 0.00002 -0.00000 0.00001 1.78500 A5 1.91581 -0.00000 -0.00002 0.00002 -0.00001 1.91580 A6 2.10674 0.00000 -0.00003 0.00000 -0.00003 2.10671 A7 2.25373 0.00000 0.00009 -0.00002 0.00007 2.25380 A8 1.95733 0.00000 0.00004 0.00000 0.00004 1.95737 A9 2.01050 -0.00001 -0.00001 -0.00001 -0.00002 2.01048 A10 2.15084 0.00000 0.00001 0.00000 0.00001 2.15085 A11 2.12182 0.00001 -0.00000 0.00001 0.00001 2.12183 A12 1.92456 -0.00000 0.00001 -0.00002 -0.00000 1.92455 A13 2.21948 0.00000 -0.00001 0.00002 0.00001 2.21949 A14 2.13915 -0.00000 -0.00001 -0.00000 -0.00001 2.13914 A15 1.93062 -0.00001 0.00001 -0.00004 -0.00002 1.93059 A16 1.87864 0.00000 -0.00003 -0.00001 -0.00004 1.87860 A17 1.91751 0.00000 0.00004 0.00000 0.00004 1.91755 A18 1.92776 0.00001 -0.00003 0.00002 -0.00000 1.92776 A19 1.88787 0.00000 0.00001 0.00003 0.00004 1.88791 A20 1.92173 -0.00000 -0.00000 -0.00001 -0.00002 1.92171 A21 1.83164 -0.00001 -0.00002 -0.00002 -0.00004 1.83160 A22 1.95150 0.00000 -0.00006 0.00005 -0.00001 1.95149 A23 1.95729 0.00000 -0.00001 -0.00001 -0.00002 1.95726 A24 1.91894 0.00000 0.00004 -0.00001 0.00003 1.91897 A25 1.95151 0.00001 0.00015 0.00001 0.00016 1.95168 A26 1.85478 -0.00001 -0.00009 -0.00003 -0.00012 1.85466 A27 2.09248 0.00000 -0.00005 0.00006 0.00001 2.09249 A28 2.12397 0.00000 0.00005 -0.00004 0.00001 2.12397 A29 2.06354 -0.00001 0.00001 -0.00003 -0.00002 2.06352 A30 2.06629 0.00001 0.00001 0.00002 0.00002 2.06631 A31 2.13923 -0.00001 -0.00006 0.00000 -0.00006 2.13917 A32 2.07603 0.00000 0.00005 -0.00002 0.00003 2.07607 A33 2.06221 0.00000 0.00002 -0.00000 0.00002 2.06222 A34 2.08890 0.00001 -0.00001 0.00002 0.00001 2.08891 A35 2.13105 -0.00001 -0.00001 -0.00001 -0.00003 2.13102 A36 2.08326 0.00000 0.00000 0.00001 0.00001 2.08327 A37 2.05717 -0.00001 -0.00002 -0.00001 -0.00003 2.05714 A38 2.14178 0.00000 0.00001 0.00001 0.00002 2.14180 A39 2.06128 -0.00000 0.00002 -0.00001 0.00000 2.06129 A40 2.03706 -0.00000 0.00003 -0.00003 -0.00000 2.03706 A41 2.08878 -0.00000 -0.00002 0.00001 -0.00001 2.08877 A42 2.15636 0.00000 -0.00001 0.00002 0.00001 2.15637 A43 2.22657 0.00001 -0.00001 0.00003 0.00002 2.22658 A44 2.04285 -0.00001 -0.00003 -0.00001 -0.00004 2.04281 A45 2.01372 -0.00000 0.00004 -0.00002 0.00002 2.01375 A46 1.96809 -0.00000 -0.00003 -0.00000 -0.00003 1.96806 A47 2.19322 0.00000 -0.00003 0.00001 -0.00002 2.19320 A48 2.12055 -0.00000 0.00006 -0.00001 0.00004 2.12060 A49 1.95244 0.00000 0.00000 0.00001 0.00002 1.95245 A50 2.10053 -0.00001 -0.00004 -0.00001 -0.00005 2.10048 A51 2.23020 0.00000 0.00004 0.00000 0.00004 2.23024 A52 1.99399 -0.00001 -0.00001 -0.00001 -0.00002 1.99397 A53 2.10040 -0.00000 -0.00002 -0.00000 -0.00002 2.10038 A54 2.18875 0.00001 0.00003 0.00002 0.00004 2.18879 A55 2.12097 -0.00000 0.00004 -0.00000 0.00003 2.12100 A56 2.07901 -0.00000 -0.00002 -0.00000 -0.00002 2.07900 A57 2.08320 0.00000 -0.00002 0.00001 -0.00002 2.08319 A58 2.10356 -0.00000 0.00001 -0.00000 0.00001 2.10357 A59 2.10774 0.00000 0.00002 0.00001 0.00002 2.10776 A60 2.07188 -0.00000 -0.00003 -0.00000 -0.00003 2.07185 A61 2.08863 -0.00000 0.00001 -0.00000 0.00001 2.08864 A62 2.10005 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.09450 0.00000 -0.00001 0.00001 -0.00000 2.09450 A64 2.09862 0.00000 -0.00002 0.00001 -0.00001 2.09861 A65 2.09158 -0.00000 -0.00000 -0.00000 -0.00000 2.09158 A66 2.09298 0.00000 0.00002 -0.00000 0.00002 2.09300 A67 2.08790 -0.00000 0.00001 -0.00001 0.00000 2.08790 A68 2.09386 0.00000 -0.00001 0.00001 -0.00000 2.09385 A69 2.10143 0.00000 0.00000 -0.00000 0.00000 2.10143 A70 2.10445 0.00000 0.00001 0.00000 0.00001 2.10446 A71 2.07916 0.00000 -0.00002 0.00001 -0.00001 2.07915 A72 2.09957 -0.00000 0.00000 -0.00001 -0.00000 2.09957 A73 3.14176 0.00000 -0.00002 0.00001 -0.00001 3.14175 A74 3.14129 -0.00000 -0.00004 0.00001 -0.00004 3.14126 D1 -0.00556 0.00000 -0.00005 0.00007 0.00002 -0.00554 D2 3.08124 -0.00000 -0.00013 0.00005 -0.00007 3.08117 D3 0.00169 0.00000 0.00007 -0.00007 0.00000 0.00169 D4 3.13668 0.00000 0.00018 -0.00002 0.00016 3.13684 D5 -2.84975 0.00001 -0.00048 0.00026 -0.00022 -2.84997 D6 -0.77012 0.00001 -0.00048 0.00028 -0.00021 -0.77033 D7 1.31127 -0.00000 -0.00065 0.00027 -0.00038 1.31090 D8 0.00332 -0.00000 0.00004 -0.00006 -0.00002 0.00330 D9 3.13699 -0.00000 0.00003 -0.00002 0.00001 3.13701 D10 -0.01152 0.00000 -0.00000 0.00002 0.00002 -0.01150 D11 3.13320 -0.00000 -0.00004 0.00001 -0.00003 3.13317 D12 -0.01292 -0.00000 0.00006 -0.00004 0.00001 -0.01291 D13 -3.03960 -0.00000 -0.00020 -0.00005 -0.00025 -3.03985 D14 0.00594 0.00000 -0.00006 0.00006 0.00000 0.00594 D15 -3.12788 0.00000 -0.00005 0.00002 -0.00002 -3.12791 D16 0.01619 -0.00000 -0.00003 0.00001 -0.00002 0.01616 D17 -3.12837 0.00000 -0.00000 0.00003 0.00003 -3.12834 D18 3.03035 0.00000 0.00023 0.00002 0.00026 3.03060 D19 -0.11420 0.00000 0.00027 0.00004 0.00030 -0.11390 D20 1.75769 0.00000 0.00023 -0.00004 0.00019 1.75789 D21 -0.34988 -0.00000 0.00027 -0.00004 0.00024 -0.34964 D22 -2.44247 0.00000 0.00028 -0.00002 0.00026 -2.44221 D23 -1.24435 0.00000 -0.00007 -0.00005 -0.00011 -1.24446 D24 2.93127 -0.00000 -0.00002 -0.00005 -0.00007 2.93120 D25 0.83868 0.00000 -0.00002 -0.00003 -0.00005 0.83863 D26 0.00802 -0.00000 0.00001 -0.00005 -0.00004 0.00798 D27 -3.08137 0.00000 0.00009 -0.00003 0.00005 -3.08131 D28 -0.00682 0.00000 0.00004 -0.00000 0.00004 -0.00678 D29 -3.13876 -0.00000 -0.00004 0.00001 -0.00003 -3.13879 D30 1.21182 -0.00000 0.00004 0.00001 0.00005 1.21187 D31 -0.88952 -0.00000 0.00010 -0.00004 0.00007 -0.88946 D32 -2.94543 0.00000 0.00010 -0.00001 0.00009 -2.94534 D33 -2.99328 -0.00000 -0.00001 -0.00000 -0.00001 -2.99329 D34 1.18857 -0.00000 0.00005 -0.00005 -0.00000 1.18857 D35 -0.86734 0.00000 0.00005 -0.00002 0.00002 -0.86732 D36 -0.88901 -0.00000 -0.00002 0.00001 -0.00001 -0.88902 D37 -2.99035 -0.00000 0.00004 -0.00004 0.00001 -2.99034 D38 1.23693 0.00000 0.00004 -0.00001 0.00003 1.23696 D39 -0.06867 0.00000 0.00009 0.00004 0.00013 -0.06855 D40 -3.12284 0.00000 0.00012 0.00004 0.00015 -3.12269 D41 1.95857 -0.00000 0.00005 0.00005 0.00010 1.95867 D42 -1.09560 -0.00000 0.00008 0.00004 0.00012 -1.09547 D43 -2.20963 0.00001 0.00020 0.00004 0.00024 -2.20939 D44 1.01939 0.00001 0.00023 0.00004 0.00026 1.01965 D45 0.10281 -0.00000 0.00017 -0.00008 0.00009 0.10290 D46 -3.02746 -0.00000 0.00025 -0.00009 0.00015 -3.02731 D47 -1.94913 0.00000 0.00011 -0.00006 0.00005 -1.94908 D48 1.20379 0.00000 0.00018 -0.00007 0.00011 1.20390 D49 2.24011 -0.00000 0.00003 -0.00004 -0.00001 2.24010 D50 -0.89017 -0.00000 0.00010 -0.00005 0.00005 -0.89011 D51 -3.08579 -0.00000 0.00012 -0.00009 0.00003 -3.08575 D52 -0.00626 -0.00000 0.00008 -0.00006 0.00002 -0.00624 D53 -0.02861 -0.00000 0.00009 -0.00008 0.00001 -0.02860 D54 3.05091 0.00000 0.00005 -0.00005 -0.00000 3.05091 D55 0.04171 0.00000 -0.00014 0.00011 -0.00003 0.04169 D56 3.13541 0.00000 -0.00015 0.00013 -0.00002 3.13538 D57 -3.01386 0.00000 -0.00010 0.00010 -0.00000 -3.01386 D58 0.07984 0.00000 -0.00012 0.00012 -0.00000 0.07984 D59 3.13643 -0.00000 0.00011 -0.00011 -0.00000 3.13642 D60 -0.05392 -0.00000 -0.00002 -0.00001 -0.00003 -0.05395 D61 0.05461 -0.00000 0.00015 -0.00014 0.00001 0.05462 D62 -3.13574 -0.00000 0.00002 -0.00004 -0.00002 -3.13576 D63 -3.10155 0.00000 -0.00016 0.00017 0.00002 -3.10153 D64 0.08606 0.00000 -0.00008 0.00012 0.00004 0.08611 D65 0.08952 0.00000 -0.00003 0.00007 0.00004 0.08956 D66 -3.00605 0.00000 0.00005 0.00002 0.00007 -3.00598 D67 -0.03918 -0.00000 0.00000 -0.00004 -0.00003 -0.03922 D68 3.05405 -0.00000 -0.00008 0.00001 -0.00006 3.05399 D69 3.04727 -0.00000 0.00005 -0.00004 0.00001 3.04728 D70 -0.04508 -0.00000 0.00007 -0.00006 0.00001 -0.04506 D71 0.08726 0.00000 0.00027 -0.00003 0.00024 0.08751 D72 -3.11359 0.00000 0.00019 -0.00005 0.00014 -3.11345 D73 -3.06549 0.00000 0.00020 -0.00002 0.00018 -3.06531 D74 0.01684 0.00000 0.00012 -0.00004 0.00008 0.01692 D75 0.00251 -0.00000 -0.00008 0.00006 -0.00003 0.00248 D76 3.13388 0.00000 0.00000 0.00005 0.00005 3.13393 D77 -3.13188 -0.00000 -0.00020 0.00000 -0.00020 -3.13208 D78 -0.00051 -0.00000 -0.00012 -0.00001 -0.00012 -0.00063 D79 -3.08293 -0.00000 -0.00164 -0.00011 -0.00175 -3.08468 D80 0.05959 -0.00000 -0.00159 -0.00011 -0.00171 0.05789 D81 0.06946 -0.00000 -0.00173 -0.00010 -0.00183 0.06763 D82 -3.07121 -0.00000 -0.00168 -0.00010 -0.00179 -3.07299 D83 -3.13843 0.00000 0.00001 0.00000 0.00001 -3.13842 D84 0.00813 -0.00000 -0.00011 -0.00001 -0.00012 0.00801 D85 0.00223 -0.00000 -0.00003 0.00000 -0.00003 0.00220 D86 -3.13439 -0.00000 -0.00015 -0.00001 -0.00016 -3.13456 D87 3.13862 0.00000 -0.00001 -0.00000 -0.00001 3.13860 D88 -0.00153 0.00000 -0.00002 0.00000 -0.00002 -0.00155 D89 -0.00207 0.00000 0.00003 -0.00000 0.00003 -0.00204 D90 3.14097 0.00000 0.00002 0.00000 0.00002 3.14099 D91 -0.00072 -0.00000 0.00001 0.00000 0.00001 -0.00071 D92 -3.14088 -0.00000 -0.00003 -0.00000 -0.00003 -3.14091 D93 3.13601 0.00000 0.00013 0.00001 0.00014 3.13615 D94 -0.00415 0.00000 0.00009 0.00001 0.00010 -0.00406 D95 -0.00098 0.00000 0.00001 -0.00000 0.00001 -0.00097 D96 3.14100 0.00000 -0.00001 -0.00000 -0.00001 3.14099 D97 3.13919 0.00000 0.00005 0.00000 0.00005 3.13924 D98 -0.00202 0.00000 0.00003 0.00000 0.00004 -0.00199 D99 0.00114 -0.00000 -0.00001 -0.00000 -0.00001 0.00113 D100 -3.14123 0.00000 0.00001 0.00000 0.00001 -3.14123 D101 -3.14084 -0.00000 0.00001 -0.00000 0.00001 -3.14083 D102 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D103 0.00039 -0.00000 -0.00001 0.00000 -0.00001 0.00038 D104 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D105 -3.14041 -0.00000 -0.00003 -0.00000 -0.00003 -3.14044 D106 -0.00028 -0.00000 -0.00001 -0.00000 -0.00002 -0.00030 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005994 0.000006 NO RMS Displacement 0.000966 0.000004 NO Predicted change in Energy=-2.173984D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233595 5.342365 7.762467 2 9 0 -0.197231 7.363544 1.419617 3 9 0 2.998364 10.100705 4.847923 4 8 0 2.759940 5.898105 5.089795 5 1 0 1.816341 5.707925 5.021485 6 7 0 4.873359 6.227269 1.528025 7 7 0 4.820065 8.233805 2.562221 8 7 0 4.704624 7.230772 3.460478 9 7 0 1.903269 7.715325 8.766954 10 7 0 -0.135945 9.173081 15.923357 11 6 0 4.922359 7.579645 1.423706 12 6 0 4.726581 6.046597 2.824912 13 6 0 4.441929 7.512632 4.846886 14 6 0 2.947289 7.291062 5.173645 15 6 0 2.060488 8.056613 4.148842 16 6 0 1.277559 7.345944 3.240211 17 6 0 0.553585 8.055854 2.299930 18 6 0 0.535561 9.447753 2.276702 19 6 0 1.344638 10.151320 3.150930 20 6 0 2.099919 9.442323 4.040267 21 6 0 2.593217 7.819536 6.500897 22 6 0 2.234243 7.103599 7.621690 23 6 0 1.792712 5.501511 9.374370 24 6 0 1.660011 6.846260 9.749241 25 6 0 1.277606 7.323366 11.083499 26 6 0 1.082647 6.439021 12.147405 27 6 0 0.718985 6.910678 13.394837 28 6 0 0.546179 8.283245 13.591994 29 6 0 0.740852 9.176604 12.534221 30 6 0 1.103949 8.694909 11.291633 31 6 0 0.169810 8.774359 14.878993 32 1 0 5.043384 8.095481 0.485712 33 1 0 4.636452 5.108737 3.344469 34 1 0 1.259726 6.267337 3.207869 35 1 0 -0.153954 9.935077 1.593899 36 1 0 2.602806 8.893506 6.620708 37 1 0 1.640769 4.627658 9.986002 38 1 0 1.216971 5.375604 12.013681 39 1 0 0.569766 6.224307 14.214993 40 1 0 0.606429 10.236590 12.691602 41 1 0 1.256119 9.375002 10.467005 42 1 0 4.720904 8.543038 5.030884 43 1 0 5.029128 6.847941 5.477047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087019 0.000000 3 F 5.632162 5.427445 0.000000 4 O 2.780119 4.935847 4.216301 0.000000 5 H 2.796555 4.446234 4.552342 0.964995 0.000000 6 N 6.827861 5.197475 5.435148 4.154648 4.671118 7 N 6.487898 5.218827 3.468191 4.011015 4.631459 8 N 5.308406 5.311395 3.615638 2.865741 3.619114 9 N 2.597894 7.649785 4.716786 4.190187 4.250383 10 N 9.321440 14.616315 11.547711 11.682366 11.604721 11 C 7.239804 5.124150 4.667200 4.576444 5.108297 12 C 5.575874 5.287072 4.849237 3.003235 3.661848 13 C 4.252930 5.769766 2.963444 2.344097 3.190794 14 C 3.317948 4.897549 2.828922 1.407998 1.951543 15 C 4.522765 3.609198 2.355129 2.456377 2.517430 16 C 5.037771 2.343049 3.624170 2.777527 2.479180 17 C 6.326514 1.348320 4.080518 4.160197 3.809749 18 C 7.059118 2.369706 3.619795 5.045925 4.812540 19 C 6.721799 3.625811 2.370053 4.883863 4.844094 20 C 5.539161 4.057835 1.375855 3.754813 3.871555 21 C 2.803081 5.814975 2.846085 2.389749 2.692786 22 C 1.766852 6.666735 4.154553 2.853080 2.980540 23 C 1.678671 8.408635 6.564671 4.410260 4.357840 24 C 2.556945 8.549828 6.033699 4.880499 4.865380 25 C 3.983407 9.775857 7.039676 6.336652 6.296658 26 C 4.664227 10.843351 8.388107 7.274321 7.200801 27 C 6.039639 12.018753 9.403275 8.611882 8.530172 28 C 6.743851 12.229688 9.261487 9.103681 9.038762 29 C 6.300738 11.300514 8.064087 8.381214 8.344436 30 C 4.997066 10.046010 6.861958 7.001943 6.981714 31 C 8.165950 13.538092 10.506297 10.526633 10.453925 32 H 8.271985 5.373262 5.218421 5.589290 6.057018 33 H 5.034582 5.670423 5.464746 2.681523 3.335332 34 H 4.748511 2.553867 4.517448 2.434876 1.977869 35 H 8.052617 2.577796 4.533564 6.083520 5.787851 36 H 3.748404 6.101831 2.180955 3.367612 3.650201 37 H 2.409638 9.178576 7.628707 5.180677 5.083722 38 H 4.371207 10.871342 8.766301 7.112943 7.025702 39 H 6.721699 12.868869 10.424325 9.390021 9.291996 40 H 7.134247 11.660099 8.201410 9.013741 8.989071 41 H 4.952993 9.381547 5.927575 6.577588 6.589005 42 H 4.888002 6.214539 2.329581 3.293102 4.058872 43 H 3.912149 6.636521 3.885908 2.490254 3.439357 6 7 8 9 10 6 N 0.000000 7 N 2.258005 0.000000 8 N 2.184003 1.351395 0.000000 9 N 7.964787 6.875698 6.020055 0.000000 10 N 15.524063 14.281605 13.510256 7.582715 0.000000 11 C 1.357279 1.317043 2.077874 7.940818 15.439085 12 C 1.317613 2.204909 1.344134 6.787017 14.317414 13 C 3.585126 2.425442 1.438951 4.674699 12.099680 14 C 4.258162 3.348969 2.454954 3.765879 11.340399 15 C 4.257632 3.188107 2.854350 4.633373 12.029548 16 C 4.136762 3.714474 3.436067 5.574302 12.891804 17 C 4.753947 4.278238 4.388480 6.615135 13.686542 18 C 5.454221 4.462305 4.867999 6.855311 13.665927 19 C 5.521220 4.012734 4.462614 6.147021 12.895115 20 C 4.933549 3.323301 3.465775 5.036145 12.094603 21 C 5.697703 4.543527 3.748177 2.371055 9.902685 22 C 6.698182 5.793278 4.840934 1.339918 8.877963 23 C 8.460629 7.939501 6.814961 2.298293 7.751734 24 C 8.848568 7.972733 6.997575 1.333918 6.838075 25 C 10.268298 9.273084 8.358437 2.431351 5.370643 26 C 11.277658 10.443433 9.445013 3.705377 4.818492 27 C 12.591549 11.658263 10.708840 4.844305 3.498970 28 C 12.980403 11.828966 11.002180 5.044327 2.586959 29 C 12.120749 10.815250 10.091113 4.204623 3.500719 30 C 10.752941 9.498672 8.742742 2.823562 4.818595 31 C 14.382607 13.176492 12.382636 6.440765 1.158949 32 H 2.146052 2.093058 3.116362 8.864751 16.318933 33 H 2.146324 3.226712 2.126297 6.608172 14.054291 34 H 3.985201 4.118236 3.585992 5.780505 13.117732 35 H 6.247083 5.345357 5.865421 7.785382 14.349716 36 H 6.180587 4.671484 4.143594 2.546337 9.701454 37 H 9.194877 8.844475 7.664585 3.329966 7.685687 38 H 11.137482 10.511028 9.421394 4.060363 5.615762 39 H 13.397018 12.565438 11.565881 5.803663 3.480202 40 H 12.605824 11.152141 10.537732 4.841635 3.482300 41 H 10.143865 8.745836 8.098229 2.462418 5.634749 42 H 4.201910 2.489931 2.046578 4.752093 11.942861 43 H 4.000534 3.234275 2.078079 4.620264 11.883167 11 12 13 14 15 11 C 0.000000 12 C 2.086131 0.000000 13 C 3.457378 2.513695 0.000000 14 C 4.248085 3.198612 1.545902 0.000000 15 C 3.980474 3.591798 2.540559 1.556505 0.000000 16 C 4.079078 3.708980 3.552806 2.555226 1.394145 17 C 4.481153 4.661183 4.679882 3.817456 2.385212 18 C 4.843699 5.425223 5.060657 4.342813 2.786679 19 C 4.732536 5.328469 4.408191 3.852395 2.428182 20 C 4.275760 4.461771 3.139960 2.574977 1.390516 21 C 5.591092 4.605151 2.499536 1.471818 2.423256 22 C 6.772562 5.508002 3.569415 2.556658 3.605427 23 C 8.793542 7.197229 5.617924 4.709738 5.822920 24 C 8.971917 7.615093 5.675932 4.773993 5.743675 25 C 10.327705 9.040455 6.996006 6.141275 7.017124 26 C 11.447363 10.017042 8.107712 7.268850 8.218867 27 C 12.705268 11.337141 9.342919 8.526313 9.412822 28 C 12.950414 11.764710 9.604563 8.810128 9.566484 29 C 11.978264 10.952336 8.692635 7.912124 8.562149 30 C 10.639551 9.582400 7.353547 6.542054 7.234767 31 C 14.319874 13.172157 10.976618 10.203349 10.919064 32 H 1.077296 3.125723 4.440867 5.197828 4.724161 33 H 3.142684 1.075938 2.841444 3.310845 3.996571 34 H 4.280218 3.494920 3.789927 2.785705 2.174433 35 H 5.598748 6.360448 6.129625 5.424307 3.867830 36 H 5.840837 5.198401 2.904416 2.186433 2.665449 37 H 9.633066 7.925707 6.525342 5.653273 6.782797 38 H 11.433953 9.859061 8.144336 7.310888 8.351948 39 H 13.579360 12.126196 10.218359 9.409386 10.339584 40 H 12.355245 11.484044 9.147162 8.406868 8.935621 41 H 9.921989 9.029062 6.723358 5.934856 6.504178 42 H 3.739042 3.331450 1.083244 2.175668 2.844717 43 H 4.120238 2.787024 1.087990 2.149991 3.469560 16 17 18 19 20 16 C 0.000000 17 C 1.382837 0.000000 18 C 2.428273 1.392209 0.000000 19 C 2.807598 2.396027 1.383433 0.000000 20 C 2.389805 2.709653 2.357415 1.365301 0.000000 21 C 3.547861 4.675903 4.972812 4.268307 2.988558 22 C 4.491251 5.661496 6.078608 5.483402 4.279517 23 C 6.426136 7.622848 8.217673 7.781562 6.639053 24 C 6.539375 7.627551 7.991932 7.386514 6.286926 25 C 7.843321 8.843746 9.089737 8.421845 7.400898 26 C 8.955367 9.993339 10.333563 9.735829 8.705191 27 C 10.179287 11.155077 11.405407 10.762473 9.788982 28 C 10.419830 11.294356 11.375061 10.636873 9.746438 29 C 9.487781 10.297178 10.263155 9.453083 8.606098 30 C 8.165491 9.031169 9.064150 8.273458 7.357506 31 C 11.778316 12.605410 12.625568 11.866917 11.029482 32 H 4.725517 4.842650 5.035549 5.001058 4.807581 33 H 4.037095 5.142603 6.065022 6.025043 5.069329 34 H 1.079239 2.126448 3.392128 3.885328 3.388118 35 H 3.385732 2.128513 1.085880 2.171839 3.362657 36 H 3.947023 4.854904 4.842631 3.899288 2.685661 37 H 7.281943 8.485883 9.159045 8.792994 7.664436 38 H 8.992202 10.098554 10.576175 10.068373 8.994061 39 H 11.054632 12.055022 12.365863 11.765855 10.780633 40 H 9.906313 10.618157 10.444971 9.569569 8.815156 41 H 7.506269 8.302699 8.222259 7.357680 6.482244 42 H 4.061547 5.006197 5.091278 4.185686 2.942719 43 H 4.396103 5.619931 6.098637 5.467962 4.168384 21 22 23 24 25 21 C 0.000000 22 C 1.377536 0.000000 23 C 3.777684 2.415268 0.000000 24 C 3.517083 2.218656 1.402315 0.000000 25 C 4.793460 3.598273 2.550610 1.467688 0.000000 26 C 6.005888 4.716983 3.012116 2.500077 1.397129 27 C 7.201748 5.971804 4.393495 3.765641 2.413431 28 C 7.395204 6.315509 5.203868 4.251153 2.783685 29 C 6.455532 5.537194 4.959574 3.745860 2.413957 30 C 5.092676 4.156719 3.787887 2.470968 1.398073 31 C 8.773658 7.727986 6.606529 5.679139 4.211694 32 H 6.500916 7.732871 9.813449 9.940862 11.273435 33 H 4.635329 5.295725 6.678385 7.273190 8.722328 34 H 3.877054 4.596829 6.236689 6.579128 7.946135 35 H 6.008418 7.074957 9.164155 8.907348 9.946000 36 H 1.080675 2.083643 4.443482 3.855878 4.913044 37 H 4.820913 3.474545 1.077404 2.231283 2.933126 38 H 6.185277 4.828084 2.704311 2.736203 2.159327 39 H 8.133043 6.856769 5.044766 4.638793 3.393409 40 H 6.936448 6.178140 5.901887 4.611059 3.394606 41 H 4.465122 3.769855 4.060260 2.659482 2.142367 42 H 2.685413 3.868817 6.057315 5.874607 7.069516 43 H 2.815303 3.532172 5.241793 5.440827 6.762563 26 27 28 29 30 26 C 0.000000 27 C 1.382316 0.000000 28 C 2.403289 1.397381 0.000000 29 C 2.785823 2.423954 1.398167 0.000000 30 C 2.412847 2.784806 2.402547 1.381265 0.000000 31 C 3.707917 2.444917 1.428010 2.446599 3.707840 32 H 12.426841 13.665639 13.857660 12.839283 11.517221 33 H 9.585972 10.936335 11.481272 10.778441 9.407264 34 H 8.942937 10.221575 10.602032 9.783348 8.441837 35 H 11.186066 12.213564 12.131489 11.003027 9.857301 36 H 6.235363 7.305423 7.293899 6.206179 4.909537 37 H 2.874752 4.205000 5.250203 5.291142 4.305274 38 H 1.080177 2.124155 3.375709 3.865909 3.398811 39 H 2.141044 1.079828 2.151258 3.401517 3.864616 40 H 3.865807 3.401308 2.151718 1.080004 2.141079 41 H 3.387302 3.864402 3.385484 2.139684 1.079673 42 H 8.264906 9.414651 9.528296 8.517176 7.232040 43 H 7.761160 9.015135 9.381327 8.579959 7.254498 31 32 33 34 35 31 C 0.000000 32 H 15.211152 0.000000 33 H 12.900888 4.154362 0.000000 34 H 11.987001 5.006827 3.572575 0.000000 35 H 13.339633 5.623568 7.021826 4.249200 0.000000 36 H 8.610048 6.650672 5.403141 4.510886 5.826955 37 H 6.580290 10.670478 7.301747 6.984040 10.090447 38 H 4.567067 12.447218 9.323053 8.850951 11.456007 39 H 2.665263 14.560484 11.659791 11.028811 13.175189 40 H 2.667102 13.162624 11.397581 10.301599 11.127807 41 H 4.583283 10.752058 8.964272 7.896368 9.001888 42 H 10.851323 4.578524 3.826950 4.525698 6.124938 43 H 10.757354 5.144899 2.779732 4.437867 7.174510 36 37 38 39 40 36 H 0.000000 37 H 5.517987 0.000000 38 H 6.586375 2.202388 0.000000 39 H 8.302472 4.645504 2.446415 0.000000 40 H 6.530325 6.312706 4.945860 4.291908 0.000000 41 H 4.103584 4.787128 4.288231 4.944226 2.472502 42 H 2.671461 7.026424 8.430282 10.341969 8.859098 43 H 3.373327 6.061461 7.708950 9.829880 9.115537 41 42 43 41 H 0.000000 42 H 6.499870 0.000000 43 H 6.746949 1.779724 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355823 0.0584345 0.0556407 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1873291024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1521340913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.001574 -0.000843 0.000457 Rot= 1.000000 0.000014 -0.000004 -0.000056 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2085 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3169 985. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80508999 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006834 -0.000000419 0.000007639 2 9 0.000001884 -0.000000077 -0.000002727 3 9 -0.000002669 -0.000007213 -0.000003881 4 8 -0.000008068 -0.000017063 0.000004094 5 1 0.000005175 0.000000440 -0.000005981 6 7 -0.000003388 -0.000000208 -0.000012956 7 7 -0.000000099 -0.000005147 -0.000003253 8 7 0.000000047 -0.000013325 -0.000012437 9 7 0.000002384 0.000006296 -0.000013830 10 7 0.000003449 0.000000385 0.000003320 11 6 -0.000000537 0.000008657 -0.000004989 12 6 -0.000000910 0.000006469 0.000019621 13 6 -0.000015759 0.000001849 0.000009563 14 6 0.000009249 0.000015527 0.000003862 15 6 0.000002077 -0.000011320 0.000012681 16 6 -0.000002022 0.000009267 -0.000004723 17 6 -0.000007756 -0.000003550 -0.000001930 18 6 0.000002472 0.000006034 0.000004077 19 6 -0.000000153 0.000002280 0.000003571 20 6 0.000004719 0.000014569 0.000002353 21 6 -0.000001002 -0.000002790 -0.000016220 22 6 -0.000002156 -0.000004793 0.000015395 23 6 0.000008174 0.000002126 -0.000014236 24 6 -0.000006699 -0.000004829 0.000013452 25 6 0.000002460 0.000005534 -0.000002062 26 6 0.000002033 -0.000005315 -0.000005525 27 6 0.000000135 0.000002168 0.000006072 28 6 0.000004382 -0.000004681 -0.000004276 29 6 0.000001314 0.000005519 0.000003572 30 6 0.000004378 -0.000004084 -0.000001766 31 6 0.000002753 -0.000001626 -0.000000339 32 1 -0.000001434 -0.000001039 -0.000001987 33 1 -0.000003273 -0.000000243 0.000001088 34 1 -0.000004609 0.000000210 0.000001264 35 1 -0.000004542 0.000001680 0.000001559 36 1 0.000002017 0.000003638 0.000003055 37 1 0.000000393 -0.000002638 -0.000001354 38 1 -0.000000455 -0.000000218 0.000000014 39 1 0.000002081 -0.000001376 -0.000001365 40 1 0.000003735 -0.000001363 0.000000068 41 1 0.000001427 0.000000927 0.000002162 42 1 0.000006274 -0.000000710 0.000000679 43 1 -0.000000646 0.000000456 -0.000003326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019621 RMS 0.000006221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017159 RMS 0.000003623 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.81D-08 DEPred=-2.17D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.72D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00103 0.00423 0.00570 0.01036 0.01113 Eigenvalues --- 0.01235 0.01538 0.01558 0.01660 0.01839 Eigenvalues --- 0.01855 0.01904 0.02010 0.02077 0.02118 Eigenvalues --- 0.02124 0.02182 0.02185 0.02188 0.02223 Eigenvalues --- 0.02225 0.02228 0.02254 0.02258 0.02264 Eigenvalues --- 0.02280 0.02309 0.02335 0.02410 0.02495 Eigenvalues --- 0.02506 0.02539 0.02631 0.03674 0.04907 Eigenvalues --- 0.05519 0.05595 0.06139 0.06472 0.07509 Eigenvalues --- 0.07888 0.08345 0.09229 0.11896 0.12729 Eigenvalues --- 0.15874 0.15928 0.15949 0.15994 0.16001 Eigenvalues --- 0.16004 0.16012 0.16034 0.16119 0.16151 Eigenvalues --- 0.16207 0.16335 0.19944 0.22040 0.22081 Eigenvalues --- 0.22936 0.23018 0.23394 0.23650 0.23782 Eigenvalues --- 0.23977 0.24057 0.24933 0.24973 0.25051 Eigenvalues --- 0.25115 0.25311 0.25832 0.25876 0.27403 Eigenvalues --- 0.28121 0.28775 0.32017 0.33471 0.34874 Eigenvalues --- 0.35011 0.35464 0.35554 0.35763 0.35806 Eigenvalues --- 0.35876 0.35913 0.35954 0.36071 0.36193 Eigenvalues --- 0.36320 0.36392 0.36740 0.38717 0.40345 Eigenvalues --- 0.41254 0.41567 0.42184 0.42453 0.42970 Eigenvalues --- 0.43923 0.45321 0.46089 0.46317 0.46559 Eigenvalues --- 0.47203 0.47265 0.47452 0.48289 0.49120 Eigenvalues --- 0.50343 0.50829 0.52336 0.52484 0.54145 Eigenvalues --- 0.54306 0.54980 0.56204 0.56950 0.59145 Eigenvalues --- 0.61461 0.68711 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.11654765D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46619 -0.46619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057125 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33887 -0.00000 0.00003 -0.00001 0.00002 3.33889 R2 3.17223 -0.00001 0.00000 -0.00002 -0.00002 3.17221 R3 2.54796 0.00000 -0.00001 -0.00000 -0.00001 2.54794 R4 2.59999 -0.00001 0.00001 -0.00001 0.00000 2.59999 R5 1.82358 -0.00001 -0.00000 -0.00001 -0.00001 1.82356 R6 2.66073 0.00002 0.00002 0.00003 0.00005 2.66078 R7 2.56489 0.00000 0.00000 0.00000 0.00001 2.56489 R8 2.48993 0.00001 -0.00001 0.00002 0.00001 2.48994 R9 2.55377 0.00000 -0.00000 0.00000 -0.00000 2.55376 R10 2.48885 -0.00000 -0.00000 0.00000 -0.00000 2.48885 R11 2.54005 -0.00001 0.00000 -0.00002 -0.00002 2.54003 R12 2.71922 0.00001 0.00000 0.00002 0.00002 2.71924 R13 2.53208 -0.00001 -0.00002 -0.00001 -0.00003 2.53205 R14 2.52074 0.00000 0.00001 0.00001 0.00002 2.52076 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03579 0.00000 -0.00000 0.00000 -0.00000 2.03579 R17 2.03323 0.00000 -0.00000 -0.00000 -0.00000 2.03323 R18 2.92133 -0.00000 -0.00004 -0.00001 -0.00005 2.92128 R19 2.04703 0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 -0.00000 -0.00001 2.05600 R21 2.94137 -0.00000 -0.00000 -0.00001 -0.00001 2.94136 R22 2.78133 -0.00001 0.00002 -0.00002 -0.00000 2.78133 R23 2.63455 0.00000 -0.00000 0.00000 0.00000 2.63455 R24 2.62769 0.00001 0.00001 0.00002 0.00003 2.62772 R25 2.61318 0.00000 -0.00000 -0.00000 -0.00000 2.61318 R26 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03947 R27 2.63089 0.00001 0.00001 0.00001 0.00002 2.63091 R28 2.61431 0.00000 -0.00001 0.00000 -0.00000 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R30 2.58004 -0.00000 -0.00001 -0.00000 -0.00001 2.58003 R31 2.60317 0.00000 0.00001 0.00000 0.00001 2.60317 R32 2.04218 0.00000 -0.00000 0.00001 0.00000 2.04218 R33 2.64999 0.00000 -0.00001 0.00000 -0.00001 2.64998 R34 2.03600 0.00000 -0.00000 0.00000 0.00000 2.03600 R35 2.77353 -0.00001 0.00001 -0.00001 -0.00000 2.77352 R36 2.64019 -0.00000 -0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 0.00000 2.64198 R38 2.61220 0.00000 0.00000 0.00000 0.00001 2.61220 R39 2.04124 -0.00000 -0.00001 -0.00000 -0.00001 2.04123 R40 2.64067 -0.00000 0.00000 -0.00000 -0.00000 2.64067 R41 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64216 R43 2.69855 0.00000 -0.00001 0.00000 -0.00001 2.69854 R44 2.61021 0.00000 -0.00000 0.00000 0.00000 2.61021 R45 2.04091 -0.00000 -0.00000 -0.00000 -0.00000 2.04091 R46 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 A1 1.55290 -0.00000 -0.00000 -0.00001 -0.00001 1.55288 A2 1.90636 0.00000 -0.00001 0.00002 0.00001 1.90637 A3 1.78882 -0.00000 0.00001 -0.00001 0.00000 1.78882 A4 1.78500 0.00000 0.00001 0.00001 0.00001 1.78501 A5 1.91580 0.00000 -0.00000 -0.00000 -0.00000 1.91580 A6 2.10671 0.00001 -0.00002 0.00001 -0.00000 2.10671 A7 2.25380 -0.00001 0.00003 -0.00001 0.00002 2.25383 A8 1.95737 -0.00000 0.00002 -0.00001 0.00000 1.95737 A9 2.01048 -0.00001 -0.00001 -0.00000 -0.00001 2.01046 A10 2.15085 0.00000 0.00001 -0.00000 0.00000 2.15085 A11 2.12183 0.00000 0.00000 0.00001 0.00001 2.12184 A12 1.92455 -0.00000 -0.00000 0.00001 0.00000 1.92456 A13 2.21949 0.00000 0.00001 0.00001 0.00001 2.21950 A14 2.13914 -0.00000 -0.00000 -0.00001 -0.00002 2.13912 A15 1.93059 -0.00000 -0.00001 0.00000 -0.00001 1.93059 A16 1.87860 0.00000 -0.00002 0.00001 -0.00001 1.87859 A17 1.91755 -0.00000 0.00002 -0.00003 -0.00001 1.91754 A18 1.92776 0.00001 -0.00000 0.00004 0.00004 1.92780 A19 1.88791 0.00000 0.00002 -0.00000 0.00002 1.88793 A20 1.92171 -0.00000 -0.00001 -0.00002 -0.00003 1.92168 A21 1.83160 -0.00001 -0.00002 0.00001 -0.00001 1.83159 A22 1.95149 0.00000 -0.00000 0.00000 -0.00000 1.95149 A23 1.95726 0.00001 -0.00001 -0.00000 -0.00001 1.95725 A24 1.91897 0.00001 0.00001 0.00004 0.00006 1.91903 A25 1.95168 0.00000 0.00008 0.00003 0.00010 1.95178 A26 1.85466 -0.00001 -0.00005 -0.00007 -0.00013 1.85453 A27 2.09249 0.00001 0.00000 0.00002 0.00002 2.09251 A28 2.12397 -0.00001 0.00000 0.00000 0.00001 2.12398 A29 2.06352 -0.00000 -0.00001 -0.00001 -0.00002 2.06350 A30 2.06631 0.00000 0.00001 0.00001 0.00002 2.06634 A31 2.13917 -0.00000 -0.00003 -0.00000 -0.00003 2.13914 A32 2.07607 -0.00000 0.00002 -0.00001 0.00001 2.07607 A33 2.06222 -0.00000 0.00001 -0.00000 0.00001 2.06223 A34 2.08891 0.00000 0.00001 0.00001 0.00002 2.08893 A35 2.13102 -0.00000 -0.00001 -0.00001 -0.00003 2.13100 A36 2.08327 0.00000 0.00001 0.00001 0.00001 2.08329 A37 2.05714 -0.00000 -0.00001 -0.00001 -0.00003 2.05711 A38 2.14180 0.00000 0.00001 0.00000 0.00001 2.14182 A39 2.06129 -0.00000 0.00000 -0.00001 -0.00001 2.06128 A40 2.03706 -0.00001 -0.00000 -0.00001 -0.00001 2.03705 A41 2.08877 0.00000 -0.00000 0.00000 -0.00000 2.08877 A42 2.15637 0.00000 0.00000 0.00000 0.00001 2.15638 A43 2.22658 0.00001 0.00001 0.00001 0.00001 2.22660 A44 2.04281 -0.00000 -0.00002 0.00001 -0.00001 2.04279 A45 2.01375 -0.00001 0.00001 -0.00001 -0.00000 2.01374 A46 1.96806 0.00001 -0.00001 0.00002 0.00001 1.96807 A47 2.19320 0.00000 -0.00001 -0.00001 -0.00002 2.19319 A48 2.12060 -0.00001 0.00002 -0.00001 0.00001 2.12061 A49 1.95245 0.00000 0.00001 0.00001 0.00002 1.95247 A50 2.10048 -0.00000 -0.00003 -0.00001 -0.00004 2.10044 A51 2.23024 0.00000 0.00002 0.00000 0.00002 2.23026 A52 1.99397 -0.00000 -0.00001 -0.00001 -0.00002 1.99395 A53 2.10038 -0.00000 -0.00001 0.00000 -0.00001 2.10037 A54 2.18879 0.00000 0.00002 0.00001 0.00003 2.18882 A55 2.12100 -0.00001 0.00001 -0.00002 -0.00000 2.12100 A56 2.07900 0.00000 -0.00001 0.00001 0.00000 2.07900 A57 2.08319 0.00000 -0.00001 0.00001 -0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00001 -0.00000 2.10357 A59 2.10776 0.00000 0.00001 0.00000 0.00001 2.10777 A60 2.07185 0.00000 -0.00001 0.00000 -0.00001 2.07184 A61 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A62 2.10004 -0.00000 -0.00000 -0.00001 -0.00001 2.10004 A63 2.09450 0.00000 -0.00000 0.00001 0.00001 2.09451 A64 2.09861 0.00000 -0.00001 0.00001 0.00000 2.09861 A65 2.09158 -0.00000 -0.00000 -0.00000 -0.00001 2.09157 A66 2.09300 -0.00000 0.00001 -0.00000 0.00000 2.09300 A67 2.08790 -0.00000 0.00000 -0.00001 -0.00001 2.08789 A68 2.09385 0.00000 -0.00000 0.00001 0.00001 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10446 -0.00000 0.00001 -0.00000 0.00000 2.10447 A71 2.07915 0.00000 -0.00000 0.00001 0.00000 2.07916 A72 2.09957 -0.00000 -0.00000 -0.00001 -0.00001 2.09956 A73 3.14175 0.00000 -0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 -0.00002 -0.00002 -0.00003 3.14122 D1 -0.00554 -0.00000 0.00001 -0.00006 -0.00005 -0.00559 D2 3.08117 -0.00000 -0.00003 -0.00002 -0.00005 3.08112 D3 0.00169 0.00000 0.00000 0.00006 0.00007 0.00176 D4 3.13684 0.00000 0.00008 0.00003 0.00010 3.13694 D5 -2.84997 0.00000 -0.00010 0.00021 0.00011 -2.84986 D6 -0.77033 0.00001 -0.00010 0.00027 0.00017 -0.77015 D7 1.31090 -0.00000 -0.00018 0.00018 0.00000 1.31090 D8 0.00330 -0.00000 -0.00001 -0.00002 -0.00003 0.00328 D9 3.13701 -0.00000 0.00001 -0.00001 -0.00001 3.13700 D10 -0.01150 0.00000 0.00001 0.00004 0.00005 -0.01145 D11 3.13317 -0.00000 -0.00001 -0.00000 -0.00002 3.13315 D12 -0.01291 0.00000 0.00000 0.00004 0.00004 -0.01287 D13 -3.03985 0.00000 -0.00012 -0.00000 -0.00012 -3.03997 D14 0.00594 0.00000 0.00000 -0.00001 -0.00001 0.00593 D15 -3.12791 -0.00000 -0.00001 -0.00002 -0.00003 -3.12794 D16 0.01616 -0.00000 -0.00001 -0.00005 -0.00006 0.01610 D17 -3.12834 0.00000 0.00001 -0.00001 0.00001 -3.12833 D18 3.03060 -0.00000 0.00012 -0.00001 0.00011 3.03072 D19 -0.11390 0.00000 0.00014 0.00004 0.00018 -0.11372 D20 1.75789 0.00000 0.00009 0.00003 0.00012 1.75801 D21 -0.34964 -0.00000 0.00011 -0.00003 0.00008 -0.34956 D22 -2.44221 0.00000 0.00012 0.00001 0.00013 -2.44208 D23 -1.24446 0.00000 -0.00005 -0.00002 -0.00007 -1.24453 D24 2.93120 -0.00000 -0.00003 -0.00008 -0.00011 2.93109 D25 0.83863 0.00000 -0.00002 -0.00004 -0.00006 0.83857 D26 0.00798 0.00000 -0.00002 0.00004 0.00003 0.00800 D27 -3.08131 -0.00000 0.00003 0.00000 0.00003 -3.08129 D28 -0.00678 0.00000 0.00002 0.00001 0.00002 -0.00675 D29 -3.13879 -0.00000 -0.00001 -0.00002 -0.00004 -3.13883 D30 1.21187 -0.00000 0.00002 -0.00009 -0.00007 1.21180 D31 -0.88946 -0.00001 0.00003 -0.00012 -0.00009 -0.88955 D32 -2.94534 0.00000 0.00004 -0.00008 -0.00003 -2.94538 D33 -2.99329 -0.00000 -0.00001 -0.00005 -0.00006 -2.99335 D34 1.18857 -0.00000 -0.00000 -0.00008 -0.00008 1.18849 D35 -0.86732 0.00000 0.00001 -0.00004 -0.00003 -0.86734 D36 -0.88902 0.00000 -0.00000 -0.00006 -0.00006 -0.88908 D37 -2.99034 -0.00000 0.00000 -0.00009 -0.00008 -2.99042 D38 1.23696 0.00000 0.00001 -0.00004 -0.00003 1.23693 D39 -0.06855 0.00000 0.00006 -0.00001 0.00005 -0.06849 D40 -3.12269 -0.00000 0.00007 -0.00008 -0.00001 -3.12270 D41 1.95867 -0.00000 0.00004 0.00003 0.00007 1.95874 D42 -1.09547 -0.00000 0.00006 -0.00004 0.00001 -1.09546 D43 -2.20939 -0.00000 0.00011 0.00004 0.00015 -2.20923 D44 1.01965 -0.00000 0.00012 -0.00003 0.00009 1.01975 D45 0.10290 -0.00000 0.00004 -0.00013 -0.00009 0.10281 D46 -3.02731 -0.00000 0.00007 -0.00011 -0.00004 -3.02735 D47 -1.94908 0.00000 0.00002 -0.00016 -0.00013 -1.94921 D48 1.20390 0.00000 0.00005 -0.00014 -0.00009 1.20381 D49 2.24010 -0.00000 -0.00000 -0.00018 -0.00018 2.23992 D50 -0.89011 -0.00000 0.00002 -0.00016 -0.00014 -0.89025 D51 -3.08575 -0.00000 0.00002 -0.00008 -0.00006 -3.08582 D52 -0.00624 -0.00000 0.00001 -0.00005 -0.00004 -0.00628 D53 -0.02860 -0.00000 0.00000 -0.00001 -0.00000 -0.02861 D54 3.05091 0.00000 -0.00000 0.00002 0.00002 3.05093 D55 0.04169 0.00000 -0.00001 0.00013 0.00012 0.04180 D56 3.13538 0.00000 -0.00001 0.00015 0.00014 3.13552 D57 -3.01386 0.00000 -0.00000 0.00005 0.00005 -3.01381 D58 0.07984 0.00000 -0.00000 0.00008 0.00008 0.07991 D59 3.13642 -0.00000 -0.00000 -0.00005 -0.00005 3.13637 D60 -0.05395 -0.00000 -0.00001 -0.00007 -0.00008 -0.05403 D61 0.05462 -0.00000 0.00000 -0.00008 -0.00007 0.05455 D62 -3.13576 -0.00000 -0.00001 -0.00010 -0.00010 -3.13586 D63 -3.10153 0.00000 0.00001 0.00006 0.00006 -3.10147 D64 0.08611 0.00000 0.00002 0.00010 0.00012 0.08622 D65 0.08956 0.00000 0.00002 0.00008 0.00010 0.08966 D66 -3.00598 0.00000 0.00003 0.00012 0.00015 -3.00583 D67 -0.03922 -0.00000 -0.00002 -0.00001 -0.00003 -0.03924 D68 3.05399 -0.00000 -0.00003 -0.00005 -0.00008 3.05391 D69 3.04728 -0.00000 0.00001 -0.00004 -0.00004 3.04725 D70 -0.04506 -0.00000 0.00001 -0.00007 -0.00006 -0.04513 D71 0.08751 -0.00000 0.00011 -0.00002 0.00010 0.08760 D72 -3.11345 0.00000 0.00006 0.00003 0.00010 -3.11335 D73 -3.06531 -0.00000 0.00009 -0.00003 0.00005 -3.06525 D74 0.01692 0.00000 0.00004 0.00002 0.00005 0.01697 D75 0.00248 -0.00000 -0.00001 -0.00006 -0.00007 0.00241 D76 3.13393 -0.00000 0.00002 -0.00003 -0.00000 3.13393 D77 -3.13208 -0.00000 -0.00009 -0.00001 -0.00011 -3.13219 D78 -0.00063 0.00000 -0.00006 0.00002 -0.00004 -0.00067 D79 -3.08468 -0.00000 -0.00082 -0.00001 -0.00083 -3.08551 D80 0.05789 -0.00000 -0.00080 -0.00001 -0.00081 0.05708 D81 0.06763 -0.00000 -0.00085 -0.00005 -0.00090 0.06673 D82 -3.07299 -0.00000 -0.00083 -0.00004 -0.00088 -3.07387 D83 -3.13842 0.00000 0.00001 0.00000 0.00001 -3.13841 D84 0.00801 -0.00000 -0.00005 -0.00000 -0.00006 0.00795 D85 0.00220 -0.00000 -0.00002 -0.00000 -0.00002 0.00218 D86 -3.13456 -0.00000 -0.00008 -0.00001 -0.00008 -3.13464 D87 3.13860 0.00000 -0.00001 -0.00000 -0.00001 3.13860 D88 -0.00155 0.00000 -0.00001 -0.00000 -0.00001 -0.00157 D89 -0.00204 0.00000 0.00002 0.00000 0.00002 -0.00202 D90 3.14099 0.00000 0.00001 0.00000 0.00001 3.14101 D91 -0.00071 0.00000 0.00001 -0.00000 0.00001 -0.00070 D92 -3.14091 -0.00000 -0.00001 -0.00000 -0.00002 -3.14093 D93 3.13615 0.00000 0.00007 0.00000 0.00007 3.13622 D94 -0.00406 0.00000 0.00004 0.00000 0.00005 -0.00401 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00096 D96 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D97 3.13924 0.00000 0.00002 0.00000 0.00003 3.13927 D98 -0.00199 0.00000 0.00002 0.00000 0.00002 -0.00197 D99 0.00113 0.00000 -0.00000 -0.00000 -0.00000 0.00113 D100 -3.14123 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14082 D102 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D103 0.00038 -0.00000 -0.00000 -0.00000 -0.00001 0.00038 D104 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14044 -0.00000 -0.00001 -0.00000 -0.00001 -3.14046 D106 -0.00030 -0.00000 -0.00001 -0.00000 -0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.003297 0.000006 NO RMS Displacement 0.000571 0.000004 NO Predicted change in Energy=-1.058269D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233987 5.342384 7.762478 2 9 0 -0.197702 7.363263 1.420237 3 9 0 2.998386 10.100759 4.847807 4 8 0 2.760372 5.898110 5.089823 5 1 0 1.816800 5.707826 5.021518 6 7 0 4.873532 6.227252 1.527899 7 7 0 4.820088 8.233844 2.561962 8 7 0 4.704714 7.230866 3.460288 9 7 0 1.903338 7.715337 8.766879 10 7 0 -0.136343 9.173124 15.923136 11 6 0 4.922431 7.579629 1.423485 12 6 0 4.726806 6.046656 2.824808 13 6 0 4.442141 7.512812 4.846713 14 6 0 2.947587 7.291111 5.173638 15 6 0 2.060530 8.056561 4.148988 16 6 0 1.277463 7.345828 3.240524 17 6 0 0.553190 8.055653 2.300411 18 6 0 0.534946 9.447561 2.277274 19 6 0 1.344160 10.151213 3.151306 20 6 0 2.099780 9.442288 4.040401 21 6 0 2.593460 7.819566 6.500881 22 6 0 2.234464 7.103627 7.621671 23 6 0 1.793046 5.501534 9.374353 24 6 0 1.660116 6.846267 9.749184 25 6 0 1.277604 7.323382 11.083406 26 6 0 1.081723 6.438971 12.147084 27 6 0 0.717967 6.910640 13.394488 28 6 0 0.545990 8.283283 13.591837 29 6 0 0.741576 9.176710 12.534288 30 6 0 1.104758 8.695000 11.291731 31 6 0 0.169522 8.774400 14.878803 32 1 0 5.043395 8.095410 0.485454 33 1 0 4.636745 5.108833 3.344440 34 1 0 1.259735 6.267218 3.208204 35 1 0 -0.154886 9.934795 1.594725 36 1 0 2.602981 8.893540 6.620676 37 1 0 1.641269 4.627660 9.985997 38 1 0 1.215331 5.375486 12.013207 39 1 0 0.568021 6.224212 14.214461 40 1 0 0.607794 10.236754 12.691814 41 1 0 1.257626 9.375146 10.467277 42 1 0 4.721067 8.543251 5.030594 43 1 0 5.029491 6.848239 5.476852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086684 0.000000 3 F 5.632206 5.427439 0.000000 4 O 2.780108 4.935862 4.216335 0.000000 5 H 2.796508 4.446112 4.552382 0.964988 0.000000 6 N 6.827897 5.198031 5.435257 4.154646 4.671059 7 N 6.487975 5.219163 3.468293 4.011005 4.631406 8 N 5.308455 5.311593 3.615668 2.865674 3.618997 9 N 2.597894 7.649279 4.716831 4.190174 4.250331 10 N 9.321447 14.615521 11.547725 11.682352 11.604669 11 C 7.239877 5.124703 4.667336 4.576465 5.108270 12 C 5.575906 5.287443 4.849300 3.003202 3.661758 13 C 4.253045 5.769857 2.963427 2.344081 3.190760 14 C 3.317960 4.897557 2.828934 1.408022 1.951566 15 C 4.522627 3.609204 2.355137 2.456391 2.517393 16 C 5.037539 2.343045 3.624166 2.777555 2.479087 17 C 6.326222 1.348314 4.080523 4.160224 3.809649 18 C 7.058801 2.369723 3.619785 5.045944 4.812446 19 C 6.721572 3.625824 2.370048 4.883890 4.844044 20 C 5.539051 4.057835 1.375857 3.754846 3.871547 21 C 2.803083 5.814786 2.846131 2.389756 2.692798 22 C 1.766862 6.666380 4.154600 2.853087 2.980520 23 C 1.678659 8.408155 6.564703 4.410237 4.357785 24 C 2.556950 8.549277 6.033753 4.880493 4.865329 25 C 3.983413 9.775221 7.039716 6.336642 6.296605 26 C 4.664224 10.842348 8.388190 7.274293 7.200598 27 C 6.039642 12.017737 9.403346 8.611858 8.529996 28 C 6.743860 12.228956 9.261508 9.103669 9.038712 29 C 6.300755 11.300132 8.064059 8.381218 8.344518 30 C 4.997080 10.045712 6.861934 7.001951 6.981818 31 C 8.165956 13.537325 10.506311 10.526618 10.453874 32 H 8.272062 5.373914 5.218584 5.589323 6.057008 33 H 5.034565 5.670704 5.464766 2.681435 3.335187 34 H 4.748251 2.553873 4.517437 2.434880 1.977712 35 H 8.052213 2.577801 4.533565 6.083524 5.787722 36 H 3.748409 6.101651 2.181006 3.367623 3.650227 37 H 2.409602 9.178104 7.628734 5.180633 5.083663 38 H 4.371207 10.870094 8.766439 7.112914 7.025378 39 H 6.721692 12.867632 10.424418 9.389982 9.291734 40 H 7.134263 11.659941 8.201333 9.013750 8.989234 41 H 4.953018 9.381610 5.927496 6.577617 6.589249 42 H 4.888181 6.214607 2.329565 3.293115 4.058877 43 H 3.912356 6.636635 3.885869 2.490269 3.439368 6 7 8 9 10 6 N 0.000000 7 N 2.257998 0.000000 8 N 2.184003 1.351394 0.000000 9 N 7.964878 6.875847 6.020160 0.000000 10 N 15.524171 14.281786 13.510396 7.582708 0.000000 11 C 1.357282 1.317043 2.077884 7.940955 15.439245 12 C 1.317618 2.204899 1.344126 6.787096 14.317514 13 C 3.585148 2.425451 1.438962 4.674852 12.099848 14 C 4.258224 3.349008 2.454932 3.765874 11.340384 15 C 4.257870 3.188297 2.854434 4.633148 12.029278 16 C 4.137150 3.714728 3.436213 5.573944 12.891335 17 C 4.754490 4.278618 4.388706 6.614675 13.685863 18 C 5.454840 4.462802 4.868288 6.854784 13.665120 19 C 5.521719 4.013191 4.462872 6.146611 12.894503 20 C 4.933845 3.323581 3.465921 5.035926 12.094300 21 C 5.697784 4.543631 3.748222 2.371050 9.902668 22 C 6.698267 5.793401 4.841016 1.339901 8.877943 23 C 8.460668 7.939595 6.815025 2.298285 7.751754 24 C 8.848659 7.972888 6.997693 1.333928 6.838071 25 C 10.268394 9.273248 8.358562 2.431351 5.370641 26 C 11.277843 10.443730 9.445295 3.705395 4.818490 27 C 12.591731 11.658554 10.709109 4.844317 3.498963 28 C 12.980505 11.829138 11.002312 5.044322 2.586958 29 C 12.120766 10.815292 10.091098 4.204602 3.500721 30 C 10.752946 9.498694 8.742704 2.823535 4.818594 31 C 14.382709 13.176666 12.382768 6.440757 1.158950 32 H 2.146056 2.093064 3.116373 8.864898 16.319105 33 H 2.146335 3.226699 2.126280 6.608193 14.054338 34 H 3.985543 4.118417 3.586090 5.780150 13.117272 35 H 6.247826 5.345947 5.865772 7.784733 14.348654 36 H 6.180686 4.671608 4.143648 2.546340 9.701434 37 H 9.194871 8.844532 7.664611 3.329967 7.685751 38 H 11.137757 10.511447 9.421818 4.060407 5.615748 39 H 13.397250 12.565804 11.566236 5.803678 3.480199 40 H 12.605778 11.152083 10.537608 4.841600 3.482311 41 H 10.143791 8.745725 8.098040 2.462370 5.634746 42 H 4.201901 2.489915 2.046579 4.752354 11.943142 43 H 4.000523 3.234244 2.078079 4.620495 11.883425 11 12 13 14 15 11 C 0.000000 12 C 2.086140 0.000000 13 C 3.457402 2.513712 0.000000 14 C 4.248163 3.198639 1.545873 0.000000 15 C 3.980741 3.591963 2.540582 1.556499 0.000000 16 C 4.079470 3.709263 3.552874 2.555237 1.394145 17 C 4.481725 4.661559 4.679986 3.817472 2.385228 18 C 4.844394 5.425646 5.060775 4.342814 2.786683 19 C 4.733121 5.328816 4.408294 3.852400 2.428193 20 C 4.276108 4.461978 3.140012 2.574989 1.390530 21 C 5.591209 4.605202 2.499599 1.471817 2.423135 22 C 6.772684 5.508071 3.569547 2.556670 3.605255 23 C 8.793623 7.197266 5.618049 4.709730 5.822727 24 C 8.972055 7.615179 5.676106 4.774002 5.743461 25 C 10.327850 9.040545 6.996179 6.141274 7.016885 26 C 11.447607 10.017254 8.108081 7.268875 8.218528 27 C 12.705509 11.337345 9.343262 8.526332 9.412485 28 C 12.950566 11.764805 9.604729 8.810117 9.566224 29 C 11.978320 10.952319 8.692615 7.912088 8.561988 30 C 10.639593 9.582366 7.353499 6.542017 7.234631 31 C 14.320028 13.172252 10.976781 10.203334 10.918798 32 H 1.077296 3.125732 4.440890 5.197920 4.724455 33 H 3.142693 1.075938 2.841445 3.310824 3.996659 34 H 4.280535 3.495171 3.789977 2.785701 2.174418 35 H 5.599578 6.360947 6.129771 5.424299 3.867828 36 H 5.840976 5.198461 2.904456 2.186424 2.665339 37 H 9.633107 7.925700 6.525430 5.653251 6.782612 38 H 11.434292 9.859392 8.144883 7.310953 8.351555 39 H 13.579657 12.126467 10.218807 9.409415 10.339189 40 H 12.355227 11.483944 9.147004 8.406808 8.935523 41 H 9.921938 9.028920 6.723107 5.934795 6.504161 42 H 3.739030 3.331443 1.083243 2.175672 2.844742 43 H 4.120215 2.787022 1.087986 2.149977 3.469581 16 17 18 19 20 16 C 0.000000 17 C 1.382836 0.000000 18 C 2.428263 1.392220 0.000000 19 C 2.807595 2.396044 1.383432 0.000000 20 C 2.389802 2.709661 2.357403 1.365293 0.000000 21 C 3.547704 4.675723 4.972595 4.268136 2.988463 22 C 4.490987 5.661170 6.078237 5.483119 4.279366 23 C 6.425816 7.622429 8.217206 7.781216 6.638876 24 C 6.539009 7.627065 7.991381 7.386101 6.286719 25 C 7.842914 8.843189 9.089094 8.421358 7.400652 26 C 8.954749 9.992497 10.332653 9.735176 8.704865 27 C 10.178675 11.154226 11.404468 10.761794 9.788646 28 C 10.419384 11.293723 11.374313 10.636303 9.746153 29 C 9.487537 10.296820 10.262670 9.452678 8.605892 30 C 8.165294 9.030882 9.063745 8.273113 7.357330 31 C 11.777857 12.604751 12.624786 11.866321 11.029186 32 H 4.725942 4.843303 5.036373 5.001743 4.807972 33 H 4.037291 5.142875 6.065325 6.025281 5.069457 34 H 1.079240 2.126451 3.392128 3.885329 3.388111 35 H 3.385709 2.128506 1.085882 2.171847 3.362649 36 H 3.946877 4.854729 4.842401 3.899090 2.685546 37 H 7.281635 8.485476 9.158592 8.792663 7.664268 38 H 8.991445 10.097532 10.575117 10.067644 8.993708 39 H 11.053897 12.054003 12.364769 11.765081 10.780251 40 H 9.906200 10.617978 10.444653 9.569266 8.814996 41 H 7.506297 8.302711 8.222145 7.357528 6.482166 42 H 4.061598 5.006281 5.091381 4.185782 2.942771 43 H 4.396188 5.620044 6.098747 5.468041 4.168416 21 22 23 24 25 21 C 0.000000 22 C 1.377540 0.000000 23 C 3.777668 2.415252 0.000000 24 C 3.517089 2.218653 1.402311 0.000000 25 C 4.793455 3.598261 2.550622 1.467686 0.000000 26 C 6.005914 4.716985 3.012111 2.500071 1.397127 27 C 7.201766 5.971802 4.393502 3.765638 2.413431 28 C 7.395190 6.315490 5.203888 4.251150 2.783684 29 C 6.455487 5.537165 4.959607 3.745862 2.413961 30 C 5.092628 4.156687 3.787915 2.470968 1.398073 31 C 8.773640 7.727965 6.606547 5.679134 4.211691 32 H 6.501049 7.733002 9.813536 9.941008 11.273588 33 H 4.635321 5.295740 6.678374 7.273221 8.722364 34 H 3.876896 4.596560 6.236351 6.578755 7.945728 35 H 6.008159 7.074503 9.163561 8.906652 9.945178 36 H 1.080677 2.083647 4.443471 3.855889 4.913041 37 H 4.820889 3.474526 1.077405 2.231290 2.933169 38 H 6.185346 4.828115 2.704292 2.736207 2.159330 39 H 8.133073 6.856769 5.044760 4.638785 3.393404 40 H 6.936376 6.178098 5.901922 4.611057 3.394607 41 H 4.465040 3.769813 4.060299 2.659489 2.142369 42 H 2.685550 3.869030 6.057524 5.874885 7.069798 43 H 2.815379 3.532372 5.242013 5.441095 6.762829 26 27 28 29 30 26 C 0.000000 27 C 1.382319 0.000000 28 C 2.403291 1.397380 0.000000 29 C 2.785828 2.423958 1.398168 0.000000 30 C 2.412845 2.784804 2.402545 1.381266 0.000000 31 C 3.707914 2.444910 1.428007 2.446599 3.707837 32 H 12.427078 13.665876 13.857822 12.839364 11.517291 33 H 9.586135 10.936489 11.481313 10.778370 9.407175 34 H 8.942302 10.220953 10.601593 9.783122 8.441655 35 H 11.184913 12.212362 12.130517 11.002381 9.856761 36 H 6.235408 7.305456 7.293882 6.206112 4.909464 37 H 2.874759 4.205032 5.250267 5.291228 4.305350 38 H 1.080173 2.124148 3.375703 3.865911 3.398812 39 H 2.141041 1.079826 2.151260 3.401521 3.864613 40 H 3.865810 3.401311 2.151722 1.080002 2.141077 41 H 3.387302 3.864399 3.385478 2.139677 1.079672 42 H 8.265426 9.415145 9.528575 8.517221 7.232050 43 H 7.761725 9.015658 9.381584 8.579942 7.254438 31 32 33 34 35 31 C 0.000000 32 H 15.211317 0.000000 33 H 12.900930 4.154373 0.000000 34 H 11.986551 5.007169 3.572759 0.000000 35 H 13.338609 5.624584 7.022190 4.249187 0.000000 36 H 8.610028 6.650834 5.403140 4.510747 5.826683 37 H 6.580353 10.670524 7.301690 6.983709 10.089862 38 H 4.567053 12.447536 9.323341 8.850154 11.454675 39 H 2.665260 14.560769 11.660014 11.028055 13.173791 40 H 2.667111 13.162642 11.397430 10.301509 11.127365 41 H 4.583277 10.752050 8.964077 7.896415 9.001699 42 H 10.851600 4.578510 3.826938 4.525732 6.125072 43 H 10.757606 5.144870 2.779742 4.437951 7.174644 36 37 38 39 40 36 H 0.000000 37 H 5.517971 0.000000 38 H 6.586476 2.202328 0.000000 39 H 8.302526 4.645508 2.446398 0.000000 40 H 6.530215 6.312800 4.945860 4.291914 0.000000 41 H 4.103445 4.787216 4.288236 4.944221 2.472491 42 H 2.671583 7.026595 8.431003 10.342589 8.858965 43 H 3.373358 6.061634 7.709783 9.830561 9.115323 41 42 43 41 H 0.000000 42 H 6.499615 0.000000 43 H 6.746597 1.779702 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355495 0.0584363 0.0556425 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1813503069 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1461558511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000694 -0.000386 0.000218 Rot= 1.000000 0.000007 -0.000002 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3190 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3169 985. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509000 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001025 0.000005833 0.000003635 2 9 -0.000000937 0.000000290 -0.000003086 3 9 -0.000003321 -0.000008593 -0.000003929 4 8 0.000000550 -0.000003897 0.000004564 5 1 -0.000000931 0.000000755 -0.000005299 6 7 0.000001218 0.000000058 -0.000009792 7 7 -0.000003111 0.000001456 -0.000001769 8 7 0.000006989 -0.000005324 -0.000010464 9 7 0.000001315 0.000006319 -0.000002392 10 7 0.000005590 -0.000000856 0.000000296 11 6 -0.000003945 0.000001110 0.000000580 12 6 -0.000008422 0.000003086 0.000013867 13 6 -0.000008845 0.000003307 0.000004460 14 6 -0.000003257 -0.000001289 0.000003862 15 6 0.000000768 -0.000001330 0.000006964 16 6 -0.000001961 0.000002193 -0.000003264 17 6 -0.000001871 0.000003290 0.000004386 18 6 -0.000000841 0.000000093 0.000000796 19 6 -0.000003420 0.000003503 -0.000001497 20 6 0.000010219 0.000007251 0.000008427 21 6 0.000004003 0.000001079 -0.000014887 22 6 -0.000002016 -0.000012419 0.000003551 23 6 0.000001242 -0.000004117 -0.000007081 24 6 -0.000002113 0.000001166 0.000007913 25 6 0.000002387 0.000003998 -0.000002606 26 6 0.000000560 -0.000002468 -0.000000607 27 6 0.000001551 0.000001775 0.000001454 28 6 0.000005567 -0.000004188 -0.000004619 29 6 0.000001956 0.000001126 0.000003436 30 6 0.000003238 -0.000002733 -0.000001269 31 6 -0.000001131 0.000000640 0.000004095 32 1 -0.000001134 -0.000000665 -0.000001586 33 1 -0.000002242 -0.000001598 -0.000000356 34 1 -0.000005006 0.000000568 -0.000002479 35 1 -0.000002568 0.000003399 0.000001457 36 1 0.000002152 0.000003148 0.000003157 37 1 -0.000000338 -0.000001618 -0.000000770 38 1 -0.000000016 -0.000001035 -0.000000477 39 1 0.000001798 -0.000001555 0.000000203 40 1 0.000003411 -0.000000181 0.000000795 41 1 0.000001769 0.000000676 0.000001388 42 1 0.000002869 0.000000254 0.000000810 43 1 -0.000000703 -0.000002507 -0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014887 RMS 0.000004166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012656 RMS 0.000002636 Search for a local minimum. Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.30D-08 DEPred=-1.06D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.88D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00094 0.00417 0.00553 0.00802 0.01115 Eigenvalues --- 0.01236 0.01534 0.01580 0.01683 0.01839 Eigenvalues --- 0.01857 0.01878 0.01921 0.02076 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02195 0.02220 Eigenvalues --- 0.02225 0.02228 0.02242 0.02254 0.02258 Eigenvalues --- 0.02274 0.02307 0.02358 0.02475 0.02501 Eigenvalues --- 0.02513 0.02576 0.02674 0.03650 0.04905 Eigenvalues --- 0.05518 0.05588 0.06070 0.06497 0.07758 Eigenvalues --- 0.07937 0.08343 0.09199 0.11905 0.12731 Eigenvalues --- 0.15859 0.15910 0.15954 0.15991 0.16002 Eigenvalues --- 0.16004 0.16011 0.16030 0.16083 0.16165 Eigenvalues --- 0.16299 0.16985 0.19768 0.22032 0.22093 Eigenvalues --- 0.22987 0.23167 0.23354 0.23640 0.23770 Eigenvalues --- 0.23983 0.24027 0.24894 0.24967 0.25029 Eigenvalues --- 0.25086 0.25340 0.25820 0.25894 0.27085 Eigenvalues --- 0.28136 0.28690 0.31975 0.33663 0.34824 Eigenvalues --- 0.35016 0.35467 0.35621 0.35766 0.35806 Eigenvalues --- 0.35876 0.35930 0.35950 0.36082 0.36207 Eigenvalues --- 0.36325 0.36442 0.36719 0.38406 0.40786 Eigenvalues --- 0.41178 0.41629 0.42193 0.42854 0.42972 Eigenvalues --- 0.43947 0.45226 0.46007 0.46252 0.46794 Eigenvalues --- 0.46916 0.47220 0.47309 0.48369 0.49070 Eigenvalues --- 0.50455 0.50893 0.52364 0.52475 0.54180 Eigenvalues --- 0.54493 0.55197 0.56234 0.57256 0.60357 Eigenvalues --- 0.61666 0.67237 1.29056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.78859774D-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: 1.84809 -0.84809 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00055496 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33889 -0.00001 0.00002 -0.00002 -0.00001 3.33888 R2 3.17221 -0.00000 -0.00002 -0.00001 -0.00002 3.17218 R3 2.54794 0.00000 -0.00001 0.00001 -0.00000 2.54794 R4 2.59999 -0.00001 0.00000 -0.00001 -0.00001 2.59999 R5 1.82356 -0.00000 -0.00001 0.00000 -0.00001 1.82355 R6 2.66078 0.00000 0.00004 -0.00001 0.00003 2.66081 R7 2.56489 0.00000 0.00001 0.00000 0.00001 2.56490 R8 2.48994 0.00001 0.00001 0.00001 0.00002 2.48995 R9 2.55376 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 -0.00000 0.00000 -0.00000 2.48885 R11 2.54003 -0.00001 -0.00001 -0.00001 -0.00002 2.54001 R12 2.71924 0.00000 0.00002 0.00000 0.00002 2.71926 R13 2.53205 0.00000 -0.00003 0.00001 -0.00002 2.53203 R14 2.52076 0.00000 0.00002 0.00000 0.00002 2.52078 R15 2.19010 -0.00000 0.00000 -0.00000 0.00000 2.19010 R16 2.03579 0.00000 -0.00000 0.00000 0.00000 2.03579 R17 2.03323 0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92128 -0.00000 -0.00005 -0.00000 -0.00005 2.92123 R19 2.04703 0.00000 -0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 -0.00001 0.00000 -0.00000 2.05599 R21 2.94136 -0.00000 -0.00001 -0.00001 -0.00002 2.94134 R22 2.78133 -0.00001 -0.00000 -0.00001 -0.00001 2.78132 R23 2.63455 0.00001 0.00000 0.00001 0.00001 2.63456 R24 2.62772 -0.00000 0.00002 -0.00000 0.00002 2.62774 R25 2.61318 -0.00000 -0.00000 -0.00000 -0.00000 2.61318 R26 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R27 2.63091 0.00000 0.00002 -0.00000 0.00001 2.63093 R28 2.61431 0.00000 -0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58003 0.00001 -0.00001 0.00001 -0.00000 2.58003 R31 2.60317 0.00000 0.00001 0.00000 0.00001 2.60318 R32 2.04218 0.00000 0.00000 0.00000 0.00001 2.04219 R33 2.64998 0.00001 -0.00001 0.00001 0.00000 2.64999 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 -0.00000 -0.00001 2.77352 R36 2.64019 0.00000 -0.00000 0.00000 -0.00000 2.64019 R37 2.64198 -0.00000 0.00000 -0.00000 -0.00000 2.64198 R38 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61221 R39 2.04123 0.00000 -0.00001 0.00000 -0.00001 2.04123 R40 2.64067 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 -0.00000 0.00000 -0.00000 2.04057 R42 2.64216 -0.00000 0.00000 -0.00000 0.00000 2.64216 R43 2.69854 0.00000 -0.00000 0.00001 0.00000 2.69854 R44 2.61021 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 -0.00000 0.00000 -0.00000 2.04091 R46 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55288 0.00000 -0.00001 0.00001 -0.00000 1.55288 A2 1.90637 0.00000 0.00001 -0.00001 0.00000 1.90637 A3 1.78882 -0.00000 0.00000 0.00000 0.00000 1.78882 A4 1.78501 -0.00000 0.00001 -0.00000 0.00001 1.78502 A5 1.91580 0.00000 -0.00000 0.00001 0.00000 1.91580 A6 2.10671 0.00000 -0.00000 0.00001 0.00001 2.10672 A7 2.25383 -0.00001 0.00002 -0.00003 -0.00001 2.25382 A8 1.95737 -0.00000 0.00000 0.00000 0.00001 1.95738 A9 2.01046 0.00000 -0.00001 0.00000 -0.00001 2.01045 A10 2.15085 -0.00000 0.00000 -0.00000 -0.00000 2.15085 A11 2.12184 0.00000 0.00001 0.00000 0.00001 2.12185 A12 1.92456 -0.00000 0.00000 -0.00001 -0.00000 1.92455 A13 2.21950 0.00000 0.00001 0.00000 0.00001 2.21952 A14 2.13912 0.00000 -0.00001 0.00000 -0.00001 2.13911 A15 1.93059 -0.00000 -0.00001 -0.00001 -0.00002 1.93057 A16 1.87859 0.00000 -0.00001 0.00001 0.00000 1.87859 A17 1.91754 -0.00000 -0.00001 -0.00001 -0.00001 1.91753 A18 1.92780 0.00000 0.00003 0.00001 0.00004 1.92784 A19 1.88793 0.00000 0.00001 -0.00000 0.00001 1.88794 A20 1.92168 -0.00000 -0.00003 0.00000 -0.00002 1.92166 A21 1.83159 -0.00000 -0.00001 0.00001 -0.00001 1.83158 A22 1.95149 0.00000 -0.00000 0.00001 0.00001 1.95151 A23 1.95725 0.00001 -0.00001 0.00003 0.00001 1.95726 A24 1.91903 0.00000 0.00005 -0.00001 0.00004 1.91907 A25 1.95178 -0.00000 0.00009 -0.00004 0.00005 1.95183 A26 1.85453 -0.00001 -0.00011 -0.00000 -0.00011 1.85442 A27 2.09251 0.00001 0.00002 0.00002 0.00004 2.09255 A28 2.12398 -0.00001 0.00000 -0.00002 -0.00001 2.12397 A29 2.06350 -0.00000 -0.00002 -0.00000 -0.00002 2.06347 A30 2.06634 -0.00000 0.00002 -0.00001 0.00001 2.06635 A31 2.13914 0.00000 -0.00002 0.00002 -0.00000 2.13914 A32 2.07607 -0.00000 0.00001 -0.00002 -0.00001 2.07606 A33 2.06223 -0.00000 0.00000 -0.00001 -0.00000 2.06223 A34 2.08893 0.00000 0.00002 -0.00000 0.00002 2.08895 A35 2.13100 0.00000 -0.00002 0.00001 -0.00002 2.13098 A36 2.08329 0.00000 0.00001 0.00000 0.00001 2.08330 A37 2.05711 0.00000 -0.00002 0.00000 -0.00002 2.05709 A38 2.14182 -0.00000 0.00001 -0.00000 0.00001 2.14182 A39 2.06128 -0.00000 -0.00001 -0.00001 -0.00001 2.06127 A40 2.03705 -0.00001 -0.00001 -0.00001 -0.00002 2.03703 A41 2.08877 0.00001 -0.00000 0.00001 0.00001 2.08878 A42 2.15638 0.00000 0.00001 0.00001 0.00001 2.15639 A43 2.22660 0.00001 0.00001 0.00002 0.00003 2.22663 A44 2.04279 -0.00000 -0.00001 0.00000 -0.00001 2.04278 A45 2.01374 -0.00000 -0.00000 -0.00002 -0.00002 2.01372 A46 1.96807 0.00000 0.00001 -0.00000 0.00000 1.96807 A47 2.19319 0.00000 -0.00001 0.00002 0.00001 2.19319 A48 2.12061 -0.00001 0.00001 -0.00002 -0.00001 2.12060 A49 1.95247 0.00000 0.00002 -0.00000 0.00001 1.95249 A50 2.10044 -0.00000 -0.00003 0.00000 -0.00003 2.10040 A51 2.23026 0.00000 0.00002 0.00000 0.00002 2.23028 A52 1.99395 -0.00000 -0.00002 -0.00001 -0.00002 1.99393 A53 2.10037 -0.00000 -0.00001 0.00000 -0.00001 2.10036 A54 2.18882 0.00000 0.00002 0.00000 0.00003 2.18885 A55 2.12100 -0.00000 -0.00000 -0.00001 -0.00001 2.12099 A56 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A57 2.08319 0.00000 -0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A59 2.10777 0.00000 0.00001 -0.00000 0.00001 2.10778 A60 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A61 2.08864 -0.00000 -0.00000 -0.00000 -0.00000 2.08864 A62 2.10004 -0.00000 -0.00001 -0.00000 -0.00001 2.10003 A63 2.09451 0.00000 0.00001 0.00000 0.00001 2.09452 A64 2.09861 0.00000 0.00000 0.00000 0.00001 2.09862 A65 2.09157 -0.00000 -0.00000 0.00000 -0.00000 2.09157 A66 2.09300 -0.00000 0.00000 -0.00000 -0.00000 2.09300 A67 2.08789 -0.00000 -0.00001 -0.00000 -0.00001 2.08789 A68 2.09386 0.00000 0.00001 0.00000 0.00001 2.09387 A69 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 0.00000 2.10447 A71 2.07916 0.00000 0.00000 0.00001 0.00001 2.07917 A72 2.09956 -0.00000 -0.00001 -0.00000 -0.00001 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14122 0.00000 -0.00003 0.00006 0.00003 3.14125 D1 -0.00559 0.00000 -0.00005 0.00010 0.00006 -0.00553 D2 3.08112 0.00000 -0.00005 0.00008 0.00004 3.08115 D3 0.00176 -0.00000 0.00006 -0.00010 -0.00005 0.00171 D4 3.13694 -0.00000 0.00009 -0.00004 0.00005 3.13699 D5 -2.84986 0.00000 0.00010 0.00018 0.00028 -2.84958 D6 -0.77015 0.00001 0.00015 0.00019 0.00033 -0.76982 D7 1.31090 0.00000 0.00000 0.00021 0.00021 1.31111 D8 0.00328 0.00000 -0.00002 0.00008 0.00006 0.00334 D9 3.13700 -0.00000 -0.00001 0.00002 0.00002 3.13702 D10 -0.01145 -0.00000 0.00004 -0.00012 -0.00008 -0.01153 D11 3.13315 0.00000 -0.00002 -0.00000 -0.00002 3.13313 D12 -0.01287 -0.00000 0.00003 -0.00007 -0.00004 -0.01291 D13 -3.03997 0.00000 -0.00010 0.00003 -0.00008 -3.04004 D14 0.00593 -0.00000 -0.00001 -0.00001 -0.00002 0.00592 D15 -3.12794 0.00000 -0.00002 0.00005 0.00003 -3.12791 D16 0.01610 0.00000 -0.00005 0.00013 0.00008 0.01618 D17 -3.12833 0.00000 0.00000 0.00002 0.00002 -3.12831 D18 3.03072 0.00000 0.00010 0.00003 0.00012 3.03084 D19 -0.11372 -0.00000 0.00015 -0.00009 0.00007 -0.11365 D20 1.75801 0.00000 0.00010 -0.00010 0.00000 1.75801 D21 -0.34956 -0.00000 0.00007 -0.00011 -0.00004 -0.34960 D22 -2.44208 -0.00000 0.00011 -0.00011 -0.00000 -2.44208 D23 -1.24453 0.00000 -0.00006 0.00001 -0.00005 -1.24458 D24 2.93109 -0.00000 -0.00009 0.00001 -0.00009 2.93100 D25 0.83857 -0.00000 -0.00005 0.00000 -0.00005 0.83851 D26 0.00800 -0.00000 0.00002 -0.00008 -0.00005 0.00795 D27 -3.08129 -0.00000 0.00002 -0.00006 -0.00004 -3.08132 D28 -0.00675 0.00000 0.00002 -0.00000 0.00002 -0.00673 D29 -3.13883 0.00000 -0.00003 0.00003 -0.00000 -3.13883 D30 1.21180 -0.00000 -0.00006 0.00005 -0.00001 1.21179 D31 -0.88955 -0.00001 -0.00008 0.00003 -0.00004 -0.88959 D32 -2.94538 0.00000 -0.00003 0.00006 0.00004 -2.94534 D33 -2.99335 0.00000 -0.00005 0.00006 0.00001 -2.99334 D34 1.18849 -0.00000 -0.00007 0.00004 -0.00003 1.18846 D35 -0.86734 0.00000 -0.00002 0.00007 0.00005 -0.86729 D36 -0.88908 0.00000 -0.00005 0.00007 0.00001 -0.88907 D37 -2.99042 -0.00000 -0.00007 0.00005 -0.00002 -2.99045 D38 1.23693 0.00000 -0.00002 0.00008 0.00005 1.23699 D39 -0.06849 0.00000 0.00005 0.00003 0.00008 -0.06842 D40 -3.12270 -0.00000 -0.00001 0.00002 0.00001 -3.12269 D41 1.95874 0.00000 0.00006 0.00004 0.00010 1.95885 D42 -1.09546 0.00000 0.00001 0.00003 0.00004 -1.09542 D43 -2.20923 -0.00000 0.00013 -0.00001 0.00012 -2.20911 D44 1.01975 -0.00000 0.00008 -0.00002 0.00006 1.01980 D45 0.10281 -0.00000 -0.00007 -0.00004 -0.00011 0.10270 D46 -3.02735 -0.00000 -0.00004 -0.00006 -0.00010 -3.02745 D47 -1.94921 -0.00000 -0.00011 -0.00004 -0.00015 -1.94936 D48 1.20381 -0.00000 -0.00007 -0.00006 -0.00013 1.20367 D49 2.23992 -0.00000 -0.00015 -0.00001 -0.00016 2.23975 D50 -0.89025 -0.00000 -0.00011 -0.00003 -0.00015 -0.89040 D51 -3.08582 -0.00000 -0.00005 -0.00005 -0.00010 -3.08592 D52 -0.00628 -0.00000 -0.00003 -0.00003 -0.00006 -0.00634 D53 -0.02861 -0.00000 -0.00000 -0.00004 -0.00004 -0.02865 D54 3.05093 -0.00000 0.00002 -0.00002 -0.00000 3.05093 D55 0.04180 0.00000 0.00010 0.00005 0.00014 0.04195 D56 3.13552 0.00000 0.00012 0.00007 0.00019 3.13571 D57 -3.01381 0.00000 0.00005 0.00003 0.00008 -3.01373 D58 0.07991 0.00000 0.00007 0.00006 0.00012 0.08004 D59 3.13637 -0.00000 -0.00004 -0.00002 -0.00006 3.13631 D60 -0.05403 -0.00000 -0.00007 -0.00000 -0.00007 -0.05411 D61 0.05455 -0.00000 -0.00006 -0.00004 -0.00010 0.05445 D62 -3.13586 -0.00000 -0.00009 -0.00002 -0.00011 -3.13597 D63 -3.10147 0.00000 0.00005 0.00005 0.00010 -3.10137 D64 0.08622 0.00000 0.00010 0.00003 0.00013 0.08635 D65 0.08966 0.00000 0.00008 0.00003 0.00011 0.08977 D66 -3.00583 0.00000 0.00013 0.00001 0.00014 -3.00569 D67 -0.03924 -0.00000 -0.00002 -0.00001 -0.00003 -0.03927 D68 3.05391 -0.00000 -0.00007 0.00001 -0.00006 3.05384 D69 3.04725 -0.00000 -0.00003 -0.00001 -0.00004 3.04720 D70 -0.04513 -0.00000 -0.00005 -0.00003 -0.00009 -0.04521 D71 0.08760 -0.00000 0.00008 0.00000 0.00008 0.08768 D72 -3.11335 0.00000 0.00008 -0.00002 0.00006 -3.11329 D73 -3.06525 -0.00000 0.00004 0.00002 0.00007 -3.06519 D74 0.01697 0.00000 0.00004 0.00000 0.00005 0.01702 D75 0.00241 0.00000 -0.00006 0.00008 0.00003 0.00244 D76 3.13393 0.00000 -0.00000 0.00005 0.00005 3.13398 D77 -3.13219 -0.00000 -0.00009 0.00001 -0.00008 -3.13226 D78 -0.00067 -0.00000 -0.00003 -0.00002 -0.00005 -0.00072 D79 -3.08551 -0.00000 -0.00071 -0.00002 -0.00073 -3.08624 D80 0.05708 -0.00000 -0.00068 -0.00002 -0.00070 0.05638 D81 0.06673 -0.00000 -0.00076 0.00001 -0.00076 0.06597 D82 -3.07387 -0.00000 -0.00074 0.00001 -0.00073 -3.07460 D83 -3.13841 0.00000 0.00001 0.00000 0.00001 -3.13840 D84 0.00795 -0.00000 -0.00005 0.00000 -0.00005 0.00791 D85 0.00218 -0.00000 -0.00001 -0.00000 -0.00002 0.00217 D86 -3.13464 -0.00000 -0.00007 -0.00000 -0.00007 -3.13471 D87 3.13860 -0.00000 -0.00001 -0.00000 -0.00001 3.13859 D88 -0.00157 -0.00000 -0.00001 -0.00000 -0.00001 -0.00158 D89 -0.00202 0.00000 0.00001 0.00000 0.00001 -0.00201 D90 3.14101 0.00000 0.00001 0.00000 0.00001 3.14102 D91 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00069 D92 -3.14093 -0.00000 -0.00001 0.00000 -0.00001 -3.14094 D93 3.13622 0.00000 0.00006 0.00001 0.00007 3.13628 D94 -0.00401 0.00000 0.00004 0.00000 0.00004 -0.00396 D95 -0.00096 -0.00000 0.00000 -0.00000 -0.00000 -0.00096 D96 3.14099 -0.00000 -0.00000 -0.00001 -0.00001 3.14097 D97 3.13927 0.00000 0.00002 -0.00000 0.00002 3.13929 D98 -0.00197 -0.00000 0.00002 -0.00000 0.00001 -0.00196 D99 0.00113 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14082 0.00000 0.00000 0.00001 0.00001 -3.14082 D102 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 D103 0.00038 -0.00000 -0.00001 0.00000 -0.00001 0.00037 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14046 -0.00000 -0.00001 0.00000 -0.00001 -3.14047 D106 -0.00031 0.00000 -0.00001 0.00000 -0.00001 -0.00032 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003167 0.000006 NO RMS Displacement 0.000555 0.000004 NO Predicted change in Energy=-7.061861D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234345 5.342318 7.762543 2 9 0 -0.198121 7.363022 1.420787 3 9 0 2.998460 10.100668 4.847751 4 8 0 2.760834 5.898013 5.089811 5 1 0 1.817302 5.707620 5.021331 6 7 0 4.873741 6.227409 1.527742 7 7 0 4.819985 8.234005 2.561773 8 7 0 4.704822 7.231020 3.460119 9 7 0 1.903483 7.715286 8.766817 10 7 0 -0.136671 9.173307 15.922890 11 6 0 4.922388 7.579795 1.423298 12 6 0 4.727038 6.046812 2.824663 13 6 0 4.442354 7.512939 4.846580 14 6 0 2.947879 7.291054 5.173624 15 6 0 2.060592 8.056418 4.149123 16 6 0 1.277397 7.345660 3.240783 17 6 0 0.552825 8.055453 2.300878 18 6 0 0.534351 9.447368 2.277900 19 6 0 1.343710 10.151067 3.151760 20 6 0 2.099680 9.442165 4.040571 21 6 0 2.593715 7.819480 6.500862 22 6 0 2.234701 7.103551 7.621660 23 6 0 1.793232 5.501504 9.374354 24 6 0 1.660213 6.846242 9.749146 25 6 0 1.277604 7.323406 11.083318 26 6 0 1.080832 6.438956 12.146800 27 6 0 0.716991 6.910666 13.394165 28 6 0 0.545815 8.283386 13.591664 29 6 0 0.742284 9.176853 12.534312 30 6 0 1.105547 8.695099 11.291794 31 6 0 0.169249 8.774543 14.878587 32 1 0 5.043249 8.095576 0.485252 33 1 0 4.637131 5.108989 3.344325 34 1 0 1.259759 6.267048 3.208414 35 1 0 -0.155793 9.934549 1.595624 36 1 0 2.603202 8.893457 6.620660 37 1 0 1.641510 4.627625 9.986008 38 1 0 1.213752 5.375403 12.012798 39 1 0 0.566345 6.224203 14.213979 40 1 0 0.609123 10.236956 12.691954 41 1 0 1.259087 9.375280 10.467496 42 1 0 4.721211 8.543401 5.030441 43 1 0 5.029851 6.848430 5.476647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086467 0.000000 3 F 5.632209 5.427423 0.000000 4 O 2.780195 4.935930 4.216322 0.000000 5 H 2.796714 4.445920 4.552377 0.964982 0.000000 6 N 6.828070 5.198542 5.435189 4.154661 4.670885 7 N 6.488097 5.219373 3.468153 4.010977 4.631215 8 N 5.308606 5.311793 3.615532 2.865639 3.618826 9 N 2.597887 7.648856 4.716789 4.190216 4.250507 10 N 9.321451 14.614784 11.547629 11.682409 11.604868 11 C 7.240021 5.125096 4.667246 4.576464 5.108076 12 C 5.576064 5.287767 4.849187 3.003164 3.661553 13 C 4.253203 5.769969 2.963304 2.344068 3.190707 14 C 3.318012 4.897580 2.828901 1.408039 1.951579 15 C 4.522537 3.609210 2.355130 2.456409 2.517298 16 C 5.037405 2.343041 3.624151 2.777620 2.478917 17 C 6.326010 1.348311 4.080514 4.160288 3.809474 18 C 7.058522 2.369738 3.619775 5.045988 4.812286 19 C 6.721356 3.625839 2.370047 4.883928 4.843945 20 C 5.538948 4.057832 1.375853 3.754869 3.871492 21 C 2.803090 5.814625 2.846122 2.389776 2.692912 22 C 1.766859 6.666092 4.154588 2.853139 2.980697 23 C 1.678647 8.407733 6.564679 4.410304 4.357966 24 C 2.556952 8.548803 6.033727 4.880564 4.865528 25 C 3.983417 9.774653 7.039660 6.336706 6.296802 26 C 4.664216 10.841447 8.388178 7.274347 7.200662 27 C 6.039640 12.016815 9.403318 8.611914 8.530085 28 C 6.743862 12.228278 9.261425 9.103726 9.038908 29 C 6.300769 11.299770 8.063931 8.381285 8.344826 30 C 4.997093 10.045436 6.861810 7.002019 6.982144 31 C 8.165958 13.536607 10.506222 10.526674 10.454070 32 H 8.272202 5.374367 5.218521 5.589334 6.056821 33 H 5.034727 5.671007 5.464649 2.681374 3.334988 34 H 4.748162 2.553857 4.517427 2.434967 1.977495 35 H 8.051847 2.577811 4.533568 6.083558 5.787530 36 H 3.748405 6.101502 2.181007 3.367645 3.650349 37 H 2.409571 9.177671 7.628708 5.180687 5.083827 38 H 4.371198 10.868980 8.766481 7.112970 7.025329 39 H 6.721680 12.866511 10.424413 9.390029 9.291745 40 H 7.134278 11.659775 8.201160 9.013816 8.989607 41 H 4.953047 9.381662 5.927321 6.577699 6.589692 42 H 4.888334 6.214719 2.329448 3.293126 4.058869 43 H 3.912613 6.636754 3.885757 2.490256 3.439365 6 7 8 9 10 6 N 0.000000 7 N 2.257993 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964950 6.875873 6.020221 0.000000 10 N 15.524265 14.281813 13.510484 7.582705 0.000000 11 C 1.357285 1.317043 2.077889 7.940997 15.439285 12 C 1.317627 2.204895 1.344115 6.787154 14.317617 13 C 3.585159 2.425466 1.438972 4.674941 12.099956 14 C 4.258256 3.348986 2.454903 3.765869 11.340372 15 C 4.258018 3.188333 2.854463 4.632943 12.029006 16 C 4.137473 3.714854 3.436348 5.573658 12.890916 17 C 4.754976 4.278855 4.388918 6.614254 13.685182 18 C 5.455381 4.463126 4.868539 6.854245 13.664228 19 C 5.522105 4.013440 4.463052 6.146157 12.893770 20 C 4.934003 3.323636 3.465956 5.035673 12.093925 21 C 5.697818 4.543626 3.748223 2.371040 9.902649 22 C 6.698358 5.793451 4.841091 1.339892 8.877933 23 C 8.460839 7.939714 6.815185 2.298279 7.751773 24 C 8.848796 7.972978 6.997825 1.333937 6.838065 25 C 10.268517 9.273316 8.358679 2.431351 5.370639 26 C 11.278089 10.443956 9.445585 3.705409 4.818490 27 C 12.591958 11.658753 10.709374 4.844329 3.498961 28 C 12.980609 11.829179 11.002410 5.044318 2.586959 29 C 12.120757 10.815182 10.091033 4.204590 3.500719 30 C 10.752930 9.498576 8.742622 2.823516 4.818592 31 C 14.382809 13.176701 12.382862 6.440754 1.158951 32 H 2.146058 2.093071 3.116380 8.864935 16.319121 33 H 2.146350 3.226692 2.126265 6.608255 14.054471 34 H 3.985862 4.118528 3.586231 5.779933 13.116945 35 H 6.248496 5.346369 5.866088 7.784071 14.347488 36 H 6.180694 4.671571 4.143612 2.546308 9.701376 37 H 9.195046 8.844656 7.664774 3.329971 7.685813 38 H 11.138125 10.511822 9.422271 4.060440 5.615740 39 H 13.397548 12.566093 11.566597 5.803692 3.480204 40 H 12.605676 11.151850 10.537418 4.841579 3.482313 41 H 10.143668 8.745454 8.097794 2.462343 5.634737 42 H 4.201903 2.489941 2.046588 4.752459 11.943250 43 H 4.000486 3.234247 2.078077 4.620696 11.883685 11 12 13 14 15 11 C 0.000000 12 C 2.086150 0.000000 13 C 3.457421 2.513706 0.000000 14 C 4.248177 3.198619 1.545848 0.000000 15 C 3.980850 3.592025 2.540591 1.556491 0.000000 16 C 4.079710 3.709473 3.552959 2.555263 1.394149 17 C 4.482129 4.661871 4.680101 3.817494 2.385240 18 C 4.844899 5.425989 5.060891 4.342813 2.786688 19 C 4.733493 5.329053 4.408370 3.852398 2.428210 20 C 4.276240 4.462047 3.140013 2.574981 1.390541 21 C 5.591228 4.605199 2.499616 1.471810 2.423022 22 C 6.772752 5.508141 3.569650 2.556689 3.605106 23 C 8.793759 7.197432 5.618225 4.709759 5.822552 24 C 8.972159 7.615311 5.676262 4.774028 5.743265 25 C 10.327932 9.040667 6.996318 6.141282 7.016655 26 C 11.447819 10.017526 8.108420 7.268914 8.218209 27 C 12.705698 11.337596 9.343569 8.526362 9.412163 28 C 12.950621 11.764914 9.604848 8.810110 9.565963 29 C 11.978251 10.952292 8.692546 7.912055 8.561817 30 C 10.639521 9.582324 7.353406 6.541983 7.234486 31 C 14.320075 13.172359 10.976895 10.203324 10.918529 32 H 1.077296 3.125742 4.440914 5.197948 4.724587 33 H 3.142705 1.075938 2.841423 3.310788 3.996697 34 H 4.280747 3.495396 3.790085 2.785748 2.174422 35 H 5.600222 6.361374 6.129915 5.424291 3.867828 36 H 5.840968 5.198429 2.904423 2.186415 2.665250 37 H 9.633248 7.925871 6.525602 5.653272 6.782439 38 H 11.434633 9.859807 8.145404 7.311034 8.351190 39 H 13.579922 12.126803 10.219220 9.409458 10.338817 40 H 12.355055 11.483813 9.146793 8.406747 8.935406 41 H 9.921747 9.028747 6.722811 5.934736 6.504125 42 H 3.739050 3.331433 1.083244 2.175679 2.844779 43 H 4.120205 2.786989 1.087984 2.149964 3.469590 16 17 18 19 20 16 C 0.000000 17 C 1.382834 0.000000 18 C 2.428258 1.392227 0.000000 19 C 2.807602 2.396058 1.383433 0.000000 20 C 2.389800 2.709661 2.357391 1.365291 0.000000 21 C 3.547579 4.675551 4.972365 4.267938 2.988345 22 C 4.490783 5.660879 6.077865 5.482812 4.279198 23 C 6.425550 7.622029 8.216708 7.780822 6.638671 24 C 6.538712 7.626611 7.990803 7.385631 6.286475 25 C 7.842567 8.842650 9.088401 8.420787 7.400353 26 C 8.954211 9.991698 10.331717 9.734455 8.704496 27 C 10.178136 11.153408 11.403489 10.761033 9.788259 28 C 10.418987 11.293089 11.373489 10.635623 9.745801 29 C 9.487323 10.296437 10.262086 9.452148 8.605611 30 C 8.165128 9.030572 9.063248 8.272650 7.357081 31 C 11.777444 12.604086 12.623918 11.865608 11.028819 32 H 4.726199 4.843760 5.036972 5.002189 4.808138 33 H 4.037478 5.143149 6.065607 6.025467 5.069499 34 H 1.079242 2.126445 3.392124 3.885339 3.388114 35 H 3.385694 2.128503 1.085884 2.171854 3.362643 36 H 3.946772 4.854566 4.842162 3.898868 2.685418 37 H 7.281370 8.485073 9.158092 8.792271 7.664067 38 H 8.990785 10.096578 10.574059 10.066869 8.993320 39 H 11.053249 12.053035 12.363649 11.764237 10.779825 40 H 9.906100 10.617748 10.444212 9.568819 8.814753 41 H 7.506335 8.302674 8.221917 7.357241 6.482008 42 H 4.061688 5.006400 5.091506 4.185874 2.942795 43 H 4.396275 5.620158 6.098851 5.468102 4.168414 21 22 23 24 25 21 C 0.000000 22 C 1.377546 0.000000 23 C 3.777663 2.415240 0.000000 24 C 3.517096 2.218657 1.402313 0.000000 25 C 4.793448 3.598256 2.550638 1.467682 0.000000 26 C 6.005937 4.716989 3.012107 2.500062 1.397127 27 C 7.201782 5.971805 4.393508 3.765632 2.413432 28 C 7.395173 6.315481 5.203905 4.251143 2.783681 29 C 6.455446 5.537151 4.959639 3.745864 2.413963 30 C 5.092582 4.156669 3.787946 2.470970 1.398073 31 C 8.773623 7.727955 6.606564 5.679127 4.211688 32 H 6.501077 7.733070 9.813661 9.941101 11.273656 33 H 4.635303 5.295804 6.678554 7.273364 8.722504 34 H 3.876815 4.596411 6.236142 6.578526 7.945460 35 H 6.007884 7.074046 9.162927 8.905921 9.944297 36 H 1.080680 2.083640 4.443448 3.855871 4.913002 37 H 4.820878 3.474511 1.077406 2.231303 2.933215 38 H 6.185406 4.828139 2.704272 2.736204 2.159334 39 H 8.133100 6.856773 5.044752 4.638773 3.393402 40 H 6.936312 6.178075 5.901957 4.611058 3.394607 41 H 4.464967 3.769795 4.060346 2.659504 2.142374 42 H 2.685598 3.869148 6.057703 5.875051 7.069945 43 H 2.815441 3.532567 5.242330 5.441388 6.763114 26 27 28 29 30 26 C 0.000000 27 C 1.382321 0.000000 28 C 2.403289 1.397378 0.000000 29 C 2.785833 2.423962 1.398169 0.000000 30 C 2.412846 2.784805 2.402542 1.381267 0.000000 31 C 3.707912 2.444906 1.428008 2.446599 3.707835 32 H 12.427262 13.666036 13.857858 12.839288 11.517217 33 H 9.586430 10.936765 11.481447 10.778368 9.407154 34 H 8.941829 10.220488 10.601284 9.783002 8.441579 35 H 11.183726 12.211109 12.129451 11.001616 9.856112 36 H 6.235416 7.305451 7.293828 6.206014 4.909360 37 H 2.874770 4.205062 5.250323 5.291308 4.305424 38 H 1.080171 2.124142 3.375696 3.865913 3.398814 39 H 2.141039 1.079825 2.151263 3.401526 3.864613 40 H 3.865813 3.401315 2.151726 1.080001 2.141076 41 H 3.387305 3.864399 3.385472 2.139670 1.079671 42 H 8.265809 9.415491 9.528697 8.517112 7.231914 43 H 7.762303 9.016192 9.381853 8.579943 7.254397 31 32 33 34 35 31 C 0.000000 32 H 15.211343 0.000000 33 H 12.901064 4.154386 0.000000 34 H 11.986229 5.007386 3.572984 0.000000 35 H 13.337480 5.625370 7.022542 4.249169 0.000000 36 H 8.609972 6.650840 5.403095 4.510686 5.826398 37 H 6.580411 10.670654 7.301877 6.983496 10.089216 38 H 4.567043 12.447839 9.323783 8.849538 11.453339 39 H 2.665262 14.560998 11.660377 11.027472 13.172359 40 H 2.667116 13.162468 11.397327 10.301506 11.126773 41 H 4.583269 10.751870 8.963926 7.896542 9.001377 42 H 10.851716 4.578537 3.826910 4.525838 6.125229 43 H 10.757873 5.144859 2.779691 4.438072 7.174773 36 37 38 39 40 36 H 0.000000 37 H 5.517947 0.000000 38 H 6.586534 2.202278 0.000000 39 H 8.302542 4.645513 2.446385 0.000000 40 H 6.530080 6.312889 4.945860 4.291920 0.000000 41 H 4.103284 4.787306 4.288243 4.944221 2.472479 42 H 2.671572 7.026769 8.431594 10.343063 8.858678 43 H 3.373355 6.061943 7.710621 9.831252 9.115130 41 42 43 41 H 0.000000 42 H 6.499221 0.000000 43 H 6.746272 1.779686 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355202 0.0584381 0.0556445 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1813634812 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1461693623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000690 -0.000403 0.000241 Rot= 1.000000 0.000007 -0.000002 -0.000025 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2974 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3056. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2794 1286. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004245 0.000007781 -0.000007283 2 9 -0.000003442 0.000001661 -0.000001355 3 9 -0.000002965 -0.000004987 -0.000003395 4 8 0.000004155 0.000007367 0.000006116 5 1 -0.000004959 0.000000148 -0.000001157 6 7 -0.000010834 -0.000000313 -0.000006259 7 7 -0.000001033 0.000005374 0.000000617 8 7 0.000001341 0.000003107 -0.000005567 9 7 -0.000002585 0.000004619 0.000006593 10 7 0.000005034 -0.000001805 -0.000001676 11 6 0.000001574 -0.000006538 0.000005381 12 6 0.000004108 -0.000000659 0.000003817 13 6 -0.000001521 0.000004583 -0.000002170 14 6 -0.000009653 -0.000013146 0.000001834 15 6 -0.000001926 0.000006215 0.000001058 16 6 -0.000001776 -0.000002450 0.000000634 17 6 0.000003056 0.000006487 0.000006430 18 6 -0.000002025 -0.000002595 -0.000002000 19 6 -0.000004496 0.000003034 -0.000003933 20 6 0.000008594 0.000000457 0.000010659 21 6 0.000005875 0.000002267 -0.000007043 22 6 0.000003606 -0.000014262 -0.000002233 23 6 0.000002641 -0.000005479 0.000002555 24 6 -0.000001566 0.000004587 -0.000002492 25 6 0.000001871 0.000001013 -0.000002027 26 6 -0.000000085 0.000000634 0.000002767 27 6 0.000002394 0.000000217 -0.000002620 28 6 0.000003894 -0.000002045 -0.000002532 29 6 0.000002630 -0.000002787 0.000002317 30 6 0.000002319 -0.000000727 0.000000053 31 6 0.000000465 0.000001954 0.000006250 32 1 -0.000001940 -0.000000244 -0.000000918 33 1 -0.000001281 -0.000001853 -0.000002059 34 1 -0.000004375 0.000000922 -0.000004774 35 1 -0.000000583 0.000004026 0.000001740 36 1 0.000001595 0.000001324 0.000001970 37 1 -0.000000273 -0.000000550 -0.000000347 38 1 0.000000551 -0.000001615 -0.000000879 39 1 0.000001491 -0.000001290 0.000001250 40 1 0.000003059 0.000000523 0.000001462 41 1 0.000002148 -0.000000009 0.000000461 42 1 0.000000419 -0.000000635 -0.000000028 43 1 -0.000001260 -0.000004312 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014262 RMS 0.000004033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008265 RMS 0.000002283 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.31D-09 DEPred=-7.06D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.70D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00075 0.00400 0.00547 0.00670 0.01130 Eigenvalues --- 0.01238 0.01500 0.01583 0.01664 0.01839 Eigenvalues --- 0.01858 0.01897 0.01955 0.02076 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02208 0.02218 Eigenvalues --- 0.02225 0.02229 0.02239 0.02254 0.02258 Eigenvalues --- 0.02276 0.02319 0.02361 0.02472 0.02503 Eigenvalues --- 0.02547 0.02589 0.03509 0.03687 0.04930 Eigenvalues --- 0.05522 0.05632 0.06087 0.06514 0.07598 Eigenvalues --- 0.07898 0.08343 0.09222 0.11892 0.12734 Eigenvalues --- 0.15812 0.15939 0.15951 0.15988 0.16002 Eigenvalues --- 0.16004 0.16010 0.16029 0.16073 0.16163 Eigenvalues --- 0.16282 0.17075 0.19783 0.22042 0.22208 Eigenvalues --- 0.23007 0.23151 0.23597 0.23735 0.23845 Eigenvalues --- 0.23929 0.24071 0.24672 0.24979 0.24987 Eigenvalues --- 0.25083 0.25287 0.25825 0.25905 0.26603 Eigenvalues --- 0.28228 0.28840 0.32730 0.33892 0.34867 Eigenvalues --- 0.35322 0.35480 0.35572 0.35782 0.35807 Eigenvalues --- 0.35878 0.35942 0.35986 0.36093 0.36208 Eigenvalues --- 0.36326 0.36563 0.36758 0.38468 0.40624 Eigenvalues --- 0.41083 0.41454 0.42225 0.42959 0.43694 Eigenvalues --- 0.44419 0.45384 0.45916 0.46223 0.46724 Eigenvalues --- 0.47097 0.47247 0.47594 0.48490 0.49085 Eigenvalues --- 0.50449 0.51570 0.52413 0.52469 0.54174 Eigenvalues --- 0.54579 0.55458 0.56102 0.57247 0.58508 Eigenvalues --- 0.61960 0.69121 1.29198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.45096417D-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: 1.56112 -0.56112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035163 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33888 -0.00001 -0.00000 -0.00002 -0.00002 3.33886 R2 3.17218 0.00000 -0.00001 0.00000 -0.00001 3.17217 R3 2.54794 0.00000 -0.00000 0.00001 0.00000 2.54794 R4 2.59999 -0.00001 -0.00000 -0.00001 -0.00001 2.59997 R5 1.82355 0.00000 -0.00001 0.00000 -0.00000 1.82355 R6 2.66081 -0.00001 0.00002 -0.00002 0.00000 2.66081 R7 2.56490 -0.00000 0.00000 -0.00000 0.00000 2.56490 R8 2.48995 -0.00000 0.00001 0.00000 0.00001 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48885 0.00000 -0.00000 0.00000 0.00000 2.48885 R11 2.54001 0.00000 -0.00001 0.00000 -0.00001 2.54000 R12 2.71926 -0.00000 0.00001 -0.00000 0.00001 2.71927 R13 2.53203 0.00001 -0.00001 0.00001 -0.00000 2.53203 R14 2.52078 -0.00000 0.00001 -0.00000 0.00001 2.52078 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03579 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92123 0.00000 -0.00003 0.00002 -0.00001 2.92122 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05599 0.00000 -0.00000 0.00000 0.00000 2.05599 R21 2.94134 0.00000 -0.00001 0.00001 -0.00000 2.94134 R22 2.78132 -0.00001 -0.00001 -0.00001 -0.00002 2.78130 R23 2.63456 0.00001 0.00000 0.00000 0.00001 2.63457 R24 2.62774 -0.00000 0.00001 -0.00000 0.00001 2.62775 R25 2.61318 -0.00000 -0.00000 -0.00000 -0.00000 2.61318 R26 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 R27 2.63093 -0.00000 0.00001 -0.00001 0.00000 2.63093 R28 2.61431 -0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 0.00000 2.05203 R30 2.58003 0.00001 -0.00000 0.00001 0.00001 2.58003 R31 2.60318 -0.00000 0.00001 -0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.64999 0.00000 0.00000 0.00001 0.00001 2.65000 R34 2.03600 0.00000 0.00000 -0.00000 0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 -0.00000 -0.00000 2.77351 R36 2.64019 0.00000 -0.00000 0.00000 0.00000 2.64019 R37 2.64198 -0.00000 -0.00000 -0.00000 -0.00000 2.64197 R38 2.61221 -0.00000 0.00000 -0.00000 0.00000 2.61221 R39 2.04123 0.00000 -0.00000 0.00000 -0.00000 2.04122 R40 2.64066 -0.00000 -0.00000 -0.00000 -0.00000 2.64066 R41 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R42 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R43 2.69854 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 -0.00000 0.00000 -0.00000 2.04091 R46 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55288 -0.00000 -0.00000 -0.00000 -0.00000 1.55288 A2 1.90637 -0.00000 0.00000 -0.00000 0.00000 1.90637 A3 1.78882 -0.00000 0.00000 -0.00000 -0.00000 1.78882 A4 1.78502 -0.00001 0.00000 -0.00001 -0.00001 1.78502 A5 1.91580 0.00000 0.00000 0.00001 0.00001 1.91581 A6 2.10672 0.00000 0.00000 0.00001 0.00001 2.10673 A7 2.25382 -0.00001 -0.00000 -0.00002 -0.00002 2.25380 A8 1.95738 -0.00000 0.00000 -0.00001 -0.00001 1.95737 A9 2.01045 0.00001 -0.00001 0.00001 0.00000 2.01046 A10 2.15085 -0.00000 -0.00000 -0.00000 -0.00000 2.15085 A11 2.12185 -0.00000 0.00001 -0.00000 0.00000 2.12185 A12 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A13 2.21952 -0.00000 0.00001 -0.00000 0.00000 2.21952 A14 2.13911 0.00000 -0.00001 0.00001 0.00000 2.13911 A15 1.93057 0.00000 -0.00001 0.00001 -0.00000 1.93057 A16 1.87859 -0.00000 0.00000 0.00001 0.00001 1.87859 A17 1.91753 -0.00000 -0.00001 -0.00001 -0.00002 1.91751 A18 1.92784 -0.00000 0.00002 -0.00000 0.00002 1.92786 A19 1.88794 -0.00000 0.00001 -0.00001 -0.00000 1.88794 A20 1.92166 0.00000 -0.00001 0.00001 -0.00001 1.92165 A21 1.83158 0.00000 -0.00000 0.00001 0.00000 1.83159 A22 1.95151 0.00000 0.00001 0.00001 0.00002 1.95153 A23 1.95726 -0.00000 0.00001 -0.00002 -0.00001 1.95725 A24 1.91907 0.00000 0.00002 0.00001 0.00003 1.91910 A25 1.95183 -0.00000 0.00003 -0.00002 0.00001 1.95184 A26 1.85442 -0.00000 -0.00006 0.00002 -0.00005 1.85438 A27 2.09255 0.00001 0.00002 -0.00000 0.00002 2.09257 A28 2.12397 -0.00001 -0.00001 -0.00000 -0.00001 2.12396 A29 2.06347 0.00000 -0.00001 0.00000 -0.00001 2.06346 A30 2.06635 -0.00000 0.00001 -0.00001 0.00000 2.06635 A31 2.13914 0.00001 -0.00000 0.00002 0.00002 2.13916 A32 2.07606 -0.00000 -0.00001 -0.00001 -0.00002 2.07604 A33 2.06223 -0.00000 -0.00000 -0.00000 -0.00000 2.06223 A34 2.08895 -0.00000 0.00001 -0.00001 0.00000 2.08895 A35 2.13098 0.00000 -0.00001 0.00001 -0.00000 2.13098 A36 2.08330 -0.00000 0.00001 -0.00000 0.00000 2.08330 A37 2.05709 0.00000 -0.00001 0.00001 -0.00000 2.05709 A38 2.14182 -0.00000 0.00000 -0.00000 -0.00000 2.14182 A39 2.06127 0.00000 -0.00001 0.00000 -0.00001 2.06126 A40 2.03703 -0.00000 -0.00001 0.00000 -0.00001 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00001 -0.00000 0.00001 2.15640 A43 2.22663 -0.00001 0.00002 -0.00003 -0.00001 2.22662 A44 2.04278 0.00001 -0.00001 0.00002 0.00001 2.04280 A45 2.01372 0.00000 -0.00001 0.00001 -0.00001 2.01372 A46 1.96807 0.00000 0.00000 0.00001 0.00001 1.96808 A47 2.19319 -0.00000 0.00000 -0.00001 -0.00000 2.19319 A48 2.12060 0.00000 -0.00001 0.00000 -0.00000 2.12059 A49 1.95249 -0.00000 0.00001 -0.00000 0.00000 1.95249 A50 2.10040 0.00000 -0.00002 0.00000 -0.00002 2.10039 A51 2.23028 0.00000 0.00001 0.00000 0.00001 2.23029 A52 1.99393 0.00000 -0.00001 0.00000 -0.00001 1.99392 A53 2.10036 -0.00000 -0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 0.00001 -0.00000 0.00001 2.18886 A55 2.12099 -0.00000 -0.00000 -0.00000 -0.00001 2.12098 A56 2.07901 0.00000 0.00000 0.00000 0.00001 2.07901 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 -0.00000 0.00000 0.00000 2.10357 A59 2.10778 -0.00000 0.00001 -0.00000 0.00000 2.10778 A60 2.07183 0.00000 -0.00000 0.00000 -0.00000 2.07182 A61 2.08864 0.00000 -0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 -0.00000 0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A65 2.09157 0.00000 -0.00000 0.00000 -0.00000 2.09157 A66 2.09300 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 -0.00000 0.00000 -0.00000 2.08789 A68 2.09387 -0.00000 0.00000 -0.00000 0.00000 2.09387 A69 2.10143 -0.00000 -0.00000 0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00001 0.00000 0.00001 2.07917 A72 2.09955 0.00000 -0.00001 0.00000 -0.00001 2.09954 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14125 0.00000 0.00002 -0.00001 0.00001 3.14126 D1 -0.00553 -0.00000 0.00003 -0.00012 -0.00009 -0.00562 D2 3.08115 0.00000 0.00002 -0.00004 -0.00002 3.08114 D3 0.00171 0.00000 -0.00003 0.00012 0.00009 0.00180 D4 3.13699 0.00000 0.00003 0.00004 0.00007 3.13706 D5 -2.84958 -0.00000 0.00016 -0.00001 0.00014 -2.84944 D6 -0.76982 0.00000 0.00019 0.00000 0.00019 -0.76963 D7 1.31111 0.00000 0.00012 0.00002 0.00014 1.31124 D8 0.00334 -0.00000 0.00003 -0.00015 -0.00012 0.00322 D9 3.13702 -0.00000 0.00001 -0.00004 -0.00003 3.13699 D10 -0.01153 0.00000 -0.00004 0.00017 0.00012 -0.01140 D11 3.13313 0.00000 -0.00001 0.00003 0.00002 3.13316 D12 -0.01291 0.00000 -0.00002 0.00004 0.00002 -0.01289 D13 -3.04004 0.00000 -0.00004 0.00007 0.00002 -3.04002 D14 0.00592 0.00000 -0.00001 0.00007 0.00006 0.00598 D15 -3.12791 -0.00000 0.00002 -0.00004 -0.00003 -3.12794 D16 0.01618 -0.00000 0.00004 -0.00014 -0.00009 0.01609 D17 -3.12831 -0.00000 0.00001 -0.00001 0.00000 -3.12831 D18 3.03084 -0.00000 0.00007 -0.00017 -0.00010 3.03074 D19 -0.11365 -0.00000 0.00004 -0.00004 -0.00000 -0.11365 D20 1.75801 -0.00000 0.00000 -0.00004 -0.00004 1.75797 D21 -0.34960 -0.00000 -0.00002 -0.00005 -0.00007 -0.34967 D22 -2.44208 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-0.00000 0.00001 -0.00004 -0.00004 -3.12272 D41 1.95885 0.00000 0.00006 -0.00002 0.00004 1.95889 D42 -1.09542 0.00000 0.00002 -0.00002 -0.00000 -1.09543 D43 -2.20911 -0.00000 0.00007 -0.00003 0.00004 -2.20907 D44 1.01980 -0.00000 0.00003 -0.00004 -0.00001 1.01980 D45 0.10270 -0.00000 -0.00006 -0.00011 -0.00017 0.10253 D46 -3.02745 -0.00000 -0.00005 -0.00009 -0.00014 -3.02759 D47 -1.94936 -0.00000 -0.00008 -0.00009 -0.00017 -1.94953 D48 1.20367 -0.00000 -0.00008 -0.00007 -0.00014 1.20353 D49 2.23975 -0.00000 -0.00009 -0.00009 -0.00018 2.23957 D50 -0.89040 -0.00000 -0.00008 -0.00007 -0.00015 -0.89055 D51 -3.08592 -0.00000 -0.00006 -0.00001 -0.00007 -3.08599 D52 -0.00634 -0.00000 -0.00004 -0.00002 -0.00005 -0.00640 D53 -0.02865 -0.00000 -0.00002 -0.00000 -0.00003 -0.02867 D54 3.05093 -0.00000 -0.00000 -0.00001 -0.00001 3.05092 D55 0.04195 0.00000 0.00008 0.00002 0.00010 0.04204 D56 3.13571 0.00000 0.00011 0.00001 0.00011 3.13582 D57 -3.01373 0.00000 0.00004 0.00001 0.00005 -3.01367 D58 0.08004 0.00000 0.00007 -0.00000 0.00007 0.08010 D59 3.13631 0.00000 -0.00004 -0.00000 -0.00004 3.13627 D60 -0.05411 0.00000 -0.00004 0.00001 -0.00003 -0.05414 D61 0.05445 0.00000 -0.00006 0.00000 -0.00005 0.05439 D62 -3.13597 0.00000 -0.00006 0.00001 -0.00005 -3.13601 D63 -3.10137 0.00000 0.00006 0.00000 0.00006 -3.10131 D64 0.08635 0.00000 0.00007 -0.00000 0.00007 0.08643 D65 0.08977 0.00000 0.00006 -0.00001 0.00005 0.08983 D66 -3.00569 0.00000 0.00008 -0.00001 0.00007 -3.00562 D67 -0.03927 -0.00000 -0.00002 0.00000 -0.00001 -0.03929 D68 3.05384 -0.00000 -0.00004 0.00001 -0.00003 3.05382 D69 3.04720 -0.00000 -0.00002 -0.00001 -0.00003 3.04717 D70 -0.04521 0.00000 -0.00005 0.00000 -0.00005 -0.04526 D71 0.08768 -0.00000 0.00005 -0.00007 -0.00002 0.08766 D72 -3.11329 0.00000 0.00003 0.00001 0.00005 -3.11324 D73 -3.06519 -0.00000 0.00004 -0.00009 -0.00005 -3.06524 D74 0.01702 -0.00000 0.00003 -0.00001 0.00002 0.01704 D75 0.00244 -0.00000 0.00001 -0.00010 -0.00009 0.00235 D76 3.13398 -0.00000 0.00003 -0.00007 -0.00004 3.13394 D77 -3.13226 -0.00000 -0.00004 -0.00001 -0.00006 -3.13232 D78 -0.00072 0.00000 -0.00003 0.00002 -0.00001 -0.00073 D79 -3.08624 -0.00000 -0.00041 0.00000 -0.00041 -3.08665 D80 0.05638 -0.00000 -0.00040 0.00000 -0.00039 0.05598 D81 0.06597 -0.00000 -0.00042 -0.00003 -0.00046 0.06551 D82 -3.07460 -0.00000 -0.00041 -0.00003 -0.00044 -3.07504 D83 -3.13840 0.00000 0.00001 0.00000 0.00001 -3.13839 D84 0.00791 -0.00000 -0.00003 0.00000 -0.00003 0.00788 D85 0.00217 -0.00000 -0.00001 0.00000 -0.00001 0.00216 D86 -3.13471 -0.00000 -0.00004 -0.00000 -0.00004 -3.13476 D87 3.13859 -0.00000 -0.00001 -0.00000 -0.00001 3.13858 D88 -0.00158 -0.00000 -0.00001 -0.00000 -0.00001 -0.00158 D89 -0.00201 0.00000 0.00001 -0.00000 0.00001 -0.00200 D90 3.14102 0.00000 0.00001 -0.00000 0.00001 3.14103 D91 -0.00069 0.00000 0.00001 -0.00000 0.00001 -0.00069 D92 -3.14094 0.00000 -0.00001 0.00000 -0.00001 -3.14095 D93 3.13628 0.00000 0.00004 0.00000 0.00004 3.13632 D94 -0.00396 0.00000 0.00002 0.00000 0.00003 -0.00394 D95 -0.00096 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14097 -0.00000 -0.00001 -0.00000 -0.00001 3.14097 D97 3.13929 -0.00000 0.00001 -0.00000 0.00001 3.13930 D98 -0.00196 -0.00000 0.00001 -0.00000 0.00000 -0.00195 D99 0.00112 0.00000 -0.00000 0.00000 -0.00000 0.00112 D100 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14082 0.00000 0.00000 0.00000 0.00001 -3.14081 D102 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D105 -3.14047 0.00000 -0.00001 0.00000 -0.00000 -3.14047 D106 -0.00032 0.00000 -0.00001 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001954 0.000006 NO RMS Displacement 0.000352 0.000004 NO Predicted change in Energy=-3.917996D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234319 5.342338 7.762477 2 9 0 -0.198315 7.362770 1.421095 3 9 0 2.998455 10.100637 4.847685 4 8 0 2.761139 5.897986 5.089891 5 1 0 1.817630 5.707518 5.021332 6 7 0 4.873727 6.227518 1.527668 7 7 0 4.819931 8.234129 2.561673 8 7 0 4.704932 7.231146 3.460044 9 7 0 1.903569 7.715307 8.766780 10 7 0 -0.136775 9.173351 15.922792 11 6 0 4.922314 7.579905 1.423203 12 6 0 4.727239 6.046929 2.824620 13 6 0 4.442509 7.513048 4.846521 14 6 0 2.948073 7.291048 5.173636 15 6 0 2.060640 8.056323 4.149196 16 6 0 1.277399 7.345513 3.240931 17 6 0 0.552639 8.055258 2.301138 18 6 0 0.533994 9.447173 2.278222 19 6 0 1.343410 10.150934 3.151980 20 6 0 2.099596 9.442079 4.040649 21 6 0 2.593915 7.819485 6.500860 22 6 0 2.234826 7.103562 7.621640 23 6 0 1.793233 5.501521 9.374290 24 6 0 1.660213 6.846261 9.749090 25 6 0 1.277581 7.323435 11.083249 26 6 0 1.080253 6.438940 12.146592 27 6 0 0.716392 6.910654 13.393950 28 6 0 0.545752 8.283420 13.591580 29 6 0 0.742774 9.176932 12.534370 30 6 0 1.106053 8.695174 11.291857 31 6 0 0.169158 8.774582 14.878495 32 1 0 5.043030 8.095676 0.485134 33 1 0 4.637464 5.109109 3.344311 34 1 0 1.259839 6.266899 3.208526 35 1 0 -0.156330 9.934299 1.596087 36 1 0 2.603441 8.893463 6.620673 37 1 0 1.641502 4.627631 9.985925 38 1 0 1.212720 5.375346 12.012481 39 1 0 0.565311 6.224153 14.213653 40 1 0 0.610026 10.237072 12.692114 41 1 0 1.260014 9.375393 10.467668 42 1 0 4.721323 8.543521 5.030381 43 1 0 5.030085 6.848566 5.476545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086111 0.000000 3 F 5.632169 5.427410 0.000000 4 O 2.780107 4.935993 4.216309 0.000000 5 H 2.796580 4.445852 4.552362 0.964981 0.000000 6 N 6.828093 5.198632 5.435092 4.154643 4.670741 7 N 6.488159 5.219481 3.468067 4.010995 4.631145 8 N 5.308715 5.311917 3.615466 2.865667 3.618781 9 N 2.597885 7.648613 4.716766 4.190178 4.250527 10 N 9.321454 14.614417 11.547619 11.682366 11.604892 11 C 7.240056 5.125231 4.667162 4.576475 5.107977 12 C 5.576157 5.287948 4.849127 3.003196 3.661498 13 C 4.253338 5.770041 2.963261 2.344069 3.190688 14 C 3.317983 4.897597 2.828883 1.408041 1.951580 15 C 4.522353 3.609214 2.355123 2.456426 2.517253 16 C 5.037140 2.343039 3.624142 2.777674 2.478851 17 C 6.325679 1.348312 4.080502 4.160342 3.809402 18 C 7.058175 2.369742 3.619768 5.046027 4.812213 19 C 6.721086 3.625843 2.370046 4.883956 4.843894 20 C 5.538775 4.057830 1.375847 3.754883 3.871458 21 C 2.803078 5.814564 2.846102 2.389761 2.692959 22 C 1.766847 6.665892 4.154565 2.853099 2.980704 23 C 1.678642 8.407366 6.564646 4.410227 4.357898 24 C 2.556955 8.548473 6.033707 4.880512 4.865512 25 C 3.983419 9.774305 7.039639 6.336655 6.296799 26 C 4.664212 10.840870 8.388179 7.274272 7.200558 27 C 6.039637 12.016253 9.403321 8.611845 8.530005 28 C 6.743862 12.227916 9.261411 9.103678 9.038921 29 C 6.300777 11.299632 8.063898 8.381262 8.344932 30 C 4.997101 10.045328 6.861768 7.001996 6.982257 31 C 8.165960 13.536242 10.506212 10.526630 10.454090 32 H 8.272209 5.374465 5.218430 5.589335 6.056699 33 H 5.034847 5.671199 5.464599 2.681412 3.334960 34 H 4.747935 2.553832 4.517430 2.435063 1.977448 35 H 8.051439 2.577818 4.533567 6.083594 5.787443 36 H 3.748394 6.101513 2.181007 3.367647 3.650430 37 H 2.409557 9.177267 7.628672 5.180593 5.083735 38 H 4.371189 10.868226 8.766500 7.112876 7.025128 39 H 6.721672 12.865812 10.424427 9.389946 9.291608 40 H 7.134289 11.659797 8.201114 9.013809 8.989775 41 H 4.953067 9.381783 5.927256 6.577707 6.589903 42 H 4.888467 6.214817 2.329434 3.293132 4.058871 43 H 3.912865 6.636809 3.885737 2.490225 3.439342 6 7 8 9 10 6 N 0.000000 7 N 2.257996 0.000000 8 N 2.183996 1.351395 0.000000 9 N 7.964929 6.875878 6.020257 0.000000 10 N 15.524260 14.281827 13.510528 7.582704 0.000000 11 C 1.357286 1.317043 2.077885 7.940987 15.439285 12 C 1.317633 2.204898 1.344110 6.787183 14.317655 13 C 3.585153 2.425476 1.438976 4.674993 12.100010 14 C 4.258207 3.348971 2.454901 3.765855 11.340357 15 C 4.257980 3.188343 2.854492 4.632822 12.028880 16 C 4.137483 3.714912 3.436433 5.573494 12.890713 17 C 4.755071 4.278979 4.389050 6.614008 13.684842 18 C 5.455529 4.463303 4.868695 6.853939 13.663792 19 C 5.522203 4.013578 4.463171 6.145896 12.893419 20 C 4.933992 3.323663 3.465992 5.035522 12.093754 21 C 5.697767 4.543598 3.748213 2.371038 9.902647 22 C 6.698339 5.793464 4.841134 1.339891 8.877930 23 C 8.460851 7.939761 6.815270 2.298279 7.751783 24 C 8.848802 7.973015 6.997896 1.333940 6.838063 25 C 10.268517 9.273342 8.358738 2.431348 5.370639 26 C 11.278151 10.444068 9.445740 3.705413 4.818490 27 C 12.592012 11.658853 10.709512 4.844333 3.498962 28 C 12.980604 11.829197 11.002458 5.044315 2.586961 29 C 12.120697 10.815118 10.090994 4.204584 3.500718 30 C 10.752864 9.498504 8.742574 2.823506 4.818592 31 C 14.382806 13.176718 12.382910 6.440754 1.158951 32 H 2.146056 2.093073 3.116378 8.864906 16.319101 33 H 2.146357 3.226695 2.126261 6.608299 14.054523 34 H 3.985853 4.118576 3.586320 5.779831 13.116804 35 H 6.248710 5.346598 5.866279 7.783697 14.346913 36 H 6.180628 4.671513 4.143566 2.546301 9.701368 37 H 9.195055 8.844703 7.664856 3.329976 7.685846 38 H 11.138244 10.512012 9.422512 4.060452 5.615737 39 H 13.397638 12.566243 11.566789 5.803698 3.480208 40 H 12.605575 11.151723 10.537313 4.841570 3.482312 41 H 10.143552 8.745300 8.097657 2.462330 5.634733 42 H 4.201916 2.489974 2.046596 4.752510 11.943300 43 H 4.000473 3.234259 2.078069 4.620821 11.883818 11 12 13 14 15 11 C 0.000000 12 C 2.086153 0.000000 13 C 3.457424 2.513694 0.000000 14 C 4.248154 3.198615 1.545843 0.000000 15 C 3.980852 3.592062 2.540612 1.556490 0.000000 16 C 4.079765 3.709586 3.553014 2.555282 1.394154 17 C 4.482275 4.662049 4.680177 3.817508 2.385244 18 C 4.845110 5.426187 5.060977 4.342819 2.786692 19 C 4.733647 5.329195 4.408439 3.852400 2.428221 20 C 4.276266 4.462093 3.140037 2.574977 1.390546 21 C 5.591193 4.605189 2.499609 1.471801 2.422973 22 C 6.772747 5.508175 3.569710 2.556677 3.604991 23 C 8.793782 7.197502 5.618327 4.709730 5.822381 24 C 8.972174 7.615370 5.676351 4.774012 5.743118 25 C 10.327939 9.040717 6.996392 6.141264 7.016509 26 C 11.447894 10.017651 8.108607 7.268903 8.217994 27 C 12.705764 11.337709 9.343734 8.526351 9.411963 28 C 12.950622 11.764955 9.604908 8.810093 9.565829 29 C 11.978191 10.952265 8.692501 7.912035 8.561756 30 C 10.639455 9.582290 7.353348 6.541960 7.234430 31 C 14.320077 13.172399 10.976953 10.203310 10.918400 32 H 1.077296 3.125745 4.440921 5.197916 4.724569 33 H 3.142710 1.075939 2.841401 3.310790 3.996740 34 H 4.280780 3.495515 3.790158 2.785797 2.174438 35 H 5.600507 6.361617 6.130016 5.424293 3.867831 36 H 5.840916 5.198393 2.904365 2.186418 2.665264 37 H 9.633268 7.925937 6.525699 5.653233 6.782258 38 H 11.434770 9.860003 8.145692 7.311030 8.350920 39 H 13.580027 12.126959 10.219447 9.409449 10.338576 40 H 12.354946 11.483735 9.146670 8.406725 8.935401 41 H 9.921621 9.028649 6.722641 5.934713 6.504156 42 H 3.739075 3.331424 1.083244 2.175690 2.844834 43 H 4.120200 2.786942 1.087985 2.149957 3.469601 16 17 18 19 20 16 C 0.000000 17 C 1.382833 0.000000 18 C 2.428258 1.392228 0.000000 19 C 2.807608 2.396061 1.383433 0.000000 20 C 2.389801 2.709658 2.357389 1.365294 0.000000 21 C 3.547535 4.675475 4.972255 4.267835 2.988277 22 C 4.490637 5.660674 6.077619 5.482605 4.279070 23 C 6.425300 7.621688 8.216327 7.780522 6.638492 24 C 6.538496 7.626296 7.990430 7.385329 6.286304 25 C 7.842349 8.842318 9.087997 8.420458 7.400174 26 C 8.953855 9.991187 10.331146 9.734022 8.704264 27 C 10.177800 11.152911 11.402921 10.760600 9.788034 28 C 10.418777 11.292750 11.373062 10.635277 9.745625 29 C 9.487250 10.296278 10.261831 9.451914 8.605496 30 C 8.165069 9.030437 9.063022 8.272435 7.356970 31 C 11.777238 12.603745 12.623484 11.865259 11.028647 32 H 4.726219 4.843874 5.037173 5.002334 4.808148 33 H 4.037601 5.143325 6.065789 6.025594 5.069545 34 H 1.079243 2.126433 3.392117 3.885346 3.388124 35 H 3.385691 2.128504 1.085886 2.171855 3.362643 36 H 3.946795 4.854561 4.842116 3.898813 2.685398 37 H 7.281099 8.484705 9.157688 8.791960 7.663881 38 H 8.990319 10.095932 10.573375 10.066370 8.993052 39 H 11.052834 12.052433 12.362983 11.763744 10.779568 40 H 9.906127 10.617720 10.444083 9.568669 8.814685 41 H 7.506427 8.302732 8.221879 7.357154 6.481969 42 H 4.061769 5.006505 5.091629 4.185984 2.942860 43 H 4.396314 5.620217 6.098922 5.468163 4.168437 21 22 23 24 25 21 C 0.000000 22 C 1.377547 0.000000 23 C 3.777651 2.415227 0.000000 24 C 3.517095 2.218654 1.402318 0.000000 25 C 4.793442 3.598249 2.550648 1.467679 0.000000 26 C 6.005943 4.716985 3.012101 2.500056 1.397128 27 C 7.201788 5.971802 4.393507 3.765628 2.413433 28 C 7.395168 6.315475 5.203912 4.251139 2.783679 29 C 6.455433 5.537147 4.959658 3.745865 2.413964 30 C 5.092564 4.156663 3.787967 2.470972 1.398072 31 C 8.773620 7.727952 6.606574 5.679125 4.211689 32 H 6.501032 7.733047 9.813660 9.941095 11.273642 33 H 4.635303 5.295853 6.678644 7.273439 8.722569 34 H 3.876821 4.596322 6.235940 6.578368 7.945303 35 H 6.007752 7.073753 9.162464 8.905462 9.943790 36 H 1.080682 2.083640 4.443435 3.855866 4.912991 37 H 4.820861 3.474495 1.077407 2.231314 2.933244 38 H 6.185425 4.828138 2.704250 2.736199 2.159336 39 H 8.133111 6.856769 5.044743 4.638767 3.393402 40 H 6.936293 6.178071 5.901980 4.611060 3.394607 41 H 4.464942 3.769795 4.060379 2.659515 2.142377 42 H 2.685592 3.869208 6.057806 5.875142 7.070020 43 H 2.815462 3.532694 5.242533 5.441569 6.763277 26 27 28 29 30 26 C 0.000000 27 C 1.382321 0.000000 28 C 2.403287 1.397377 0.000000 29 C 2.785833 2.423962 1.398169 0.000000 30 C 2.412846 2.784806 2.402542 1.381268 0.000000 31 C 3.707912 2.444906 1.428010 2.446598 3.707836 32 H 12.427308 13.666075 13.857839 12.839214 11.517137 33 H 9.586571 10.936892 11.481502 10.778357 9.407136 34 H 8.941524 10.220206 10.601136 9.782995 8.441588 35 H 11.183015 12.210391 12.128899 11.001274 9.855810 36 H 6.235428 7.305461 7.293818 6.205985 4.909323 37 H 2.874773 4.205075 5.250353 5.291354 4.305470 38 H 1.080170 2.124139 3.375692 3.865912 3.398814 39 H 2.141038 1.079825 2.151264 3.401528 3.864614 40 H 3.865813 3.401315 2.151727 1.080001 2.141077 41 H 3.387307 3.864400 3.385469 2.139668 1.079671 42 H 8.266021 9.415679 9.528755 8.517036 7.231823 43 H 7.762634 9.016490 9.381996 8.579931 7.254367 31 32 33 34 35 31 C 0.000000 32 H 15.211324 0.000000 33 H 12.901118 4.154390 0.000000 34 H 11.986085 5.007377 3.573130 0.000000 35 H 13.336913 5.625664 7.022763 4.249155 0.000000 36 H 8.609964 6.650782 5.403067 4.510748 5.826332 37 H 6.580444 10.670650 7.301962 6.983266 10.088722 38 H 4.567041 12.447940 9.323998 8.849108 11.452494 39 H 2.665265 14.561072 11.660547 11.027104 13.171520 40 H 2.667115 13.162350 11.397266 10.301600 11.126580 41 H 4.583266 10.751739 8.963848 7.896700 9.001298 42 H 10.851771 4.578573 3.826885 4.525929 6.125368 43 H 10.758011 5.144865 2.779620 4.438129 7.174858 36 37 38 39 40 36 H 0.000000 37 H 5.517932 0.000000 38 H 6.586566 2.202240 0.000000 39 H 8.302562 4.645509 2.446379 0.000000 40 H 6.530037 6.312941 4.945859 4.291922 0.000000 41 H 4.103221 4.787364 4.288247 4.944222 2.472475 42 H 2.671500 7.026871 8.431925 10.343326 8.858500 43 H 3.373312 6.062141 7.711103 9.831641 9.115005 41 42 43 41 H 0.000000 42 H 6.498982 0.000000 43 H 6.746080 1.779682 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355112 0.0584390 0.0556461 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1884013028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1532072283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000331 -0.000213 0.000124 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2312 1460. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004971 0.000005171 -0.000003650 2 9 -0.000004068 0.000002583 0.000000575 3 9 -0.000001236 -0.000002179 -0.000001793 4 8 0.000002894 0.000010008 0.000000881 5 1 -0.000006477 -0.000000138 -0.000002317 6 7 0.000007775 -0.000000776 -0.000000456 7 7 0.000001828 0.000003757 0.000001736 8 7 0.000006344 0.000005644 0.000000662 9 7 -0.000000623 0.000001740 0.000008563 10 7 0.000004558 -0.000001688 -0.000001424 11 6 -0.000012499 -0.000007828 0.000002796 12 6 -0.000011511 -0.000000713 -0.000005344 13 6 0.000002892 0.000003564 -0.000005050 14 6 -0.000006004 -0.000014206 0.000001030 15 6 -0.000003380 0.000008181 -0.000002224 16 6 -0.000001675 -0.000003676 0.000003041 17 6 0.000004227 0.000005761 0.000004595 18 6 -0.000001674 -0.000001529 -0.000002121 19 6 -0.000003841 0.000001829 -0.000003270 20 6 0.000005808 -0.000002734 0.000008129 21 6 0.000002636 0.000003779 -0.000000805 22 6 -0.000001921 -0.000009027 -0.000007050 23 6 -0.000006589 -0.000004359 0.000004856 24 6 0.000004331 0.000003740 -0.000005124 25 6 0.000001669 -0.000001062 -0.000000566 26 6 -0.000000259 0.000001617 0.000003660 27 6 0.000002730 -0.000000914 -0.000003428 28 6 0.000002781 -0.000000082 -0.000000040 29 6 0.000002867 -0.000003899 0.000001112 30 6 0.000001567 0.000000607 0.000000969 31 6 0.000001730 0.000001132 0.000004662 32 1 -0.000001421 -0.000000076 -0.000000452 33 1 -0.000001501 -0.000001543 -0.000002471 34 1 -0.000002952 0.000000901 -0.000003718 35 1 0.000000324 0.000003704 0.000001824 36 1 0.000001930 -0.000000187 0.000000964 37 1 -0.000000845 0.000000022 -0.000000173 38 1 0.000000686 -0.000001517 -0.000000835 39 1 0.000001412 -0.000000933 0.000001326 40 1 0.000003019 0.000000478 0.000001620 41 1 0.000002348 -0.000000452 0.000000121 42 1 -0.000001050 -0.000000816 -0.000000280 43 1 -0.000001798 -0.000003881 -0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014206 RMS 0.000003957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009002 RMS 0.000001811 Search for a local minimum. Step number 21 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.86D-09 DEPred=-3.92D-09 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.08D-03 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00069 0.00407 0.00510 0.00621 0.01130 Eigenvalues --- 0.01226 0.01461 0.01569 0.01638 0.01839 Eigenvalues --- 0.01858 0.01895 0.01955 0.02076 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02210 0.02223 Eigenvalues --- 0.02225 0.02237 0.02253 0.02258 0.02268 Eigenvalues --- 0.02286 0.02352 0.02376 0.02479 0.02504 Eigenvalues --- 0.02545 0.02641 0.03580 0.04663 0.05010 Eigenvalues --- 0.05539 0.06051 0.06398 0.06560 0.07545 Eigenvalues --- 0.07895 0.08343 0.09307 0.11908 0.12732 Eigenvalues --- 0.15744 0.15930 0.15950 0.15989 0.16002 Eigenvalues --- 0.16004 0.16009 0.16029 0.16067 0.16150 Eigenvalues --- 0.16284 0.16920 0.19711 0.22033 0.22108 Eigenvalues --- 0.23015 0.23121 0.23586 0.23695 0.23866 Eigenvalues --- 0.23958 0.24306 0.24467 0.24983 0.25015 Eigenvalues --- 0.25087 0.25248 0.25772 0.25872 0.26433 Eigenvalues --- 0.28225 0.28965 0.32719 0.33862 0.34879 Eigenvalues --- 0.35406 0.35485 0.35512 0.35788 0.35811 Eigenvalues --- 0.35878 0.35940 0.36010 0.36094 0.36203 Eigenvalues --- 0.36330 0.36496 0.36829 0.38875 0.40467 Eigenvalues --- 0.41386 0.41694 0.42233 0.42955 0.43318 Eigenvalues --- 0.44361 0.45701 0.45881 0.46245 0.46637 Eigenvalues --- 0.47111 0.47255 0.47750 0.48604 0.49130 Eigenvalues --- 0.50453 0.51942 0.52442 0.52487 0.54139 Eigenvalues --- 0.54436 0.54667 0.55901 0.56810 0.57732 Eigenvalues --- 0.61549 0.69461 1.29046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.40830255D-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: 0.75337 0.24663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011654 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 3.33886 -0.00000 0.00001 -0.00002 -0.00002 3.33884 R2 3.17217 0.00000 0.00000 0.00000 0.00000 3.17218 R3 2.54794 0.00000 -0.00000 0.00001 0.00000 2.54795 R4 2.59997 -0.00000 0.00000 -0.00001 -0.00001 2.59996 R5 1.82355 0.00001 0.00000 0.00000 0.00000 1.82355 R6 2.66081 -0.00001 -0.00000 -0.00001 -0.00001 2.66080 R7 2.56490 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 -0.00000 -0.00000 0.00000 0.00000 2.48997 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 -0.00000 0.00000 0.00000 2.48885 R11 2.54000 0.00000 0.00000 -0.00000 0.00000 2.54000 R12 2.71927 -0.00000 -0.00000 -0.00000 -0.00000 2.71927 R13 2.53203 0.00001 0.00000 0.00001 0.00001 2.53204 R14 2.52078 -0.00000 -0.00000 -0.00000 -0.00000 2.52078 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92122 0.00000 0.00000 0.00001 0.00001 2.92123 R19 2.04703 -0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05599 0.00000 -0.00000 0.00000 0.00000 2.05600 R21 2.94134 0.00000 0.00000 0.00000 0.00000 2.94134 R22 2.78130 -0.00000 0.00000 -0.00001 -0.00001 2.78130 R23 2.63457 0.00000 -0.00000 0.00001 0.00000 2.63457 R24 2.62775 -0.00000 -0.00000 -0.00000 -0.00000 2.62775 R25 2.61318 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03947 0.00000 -0.00000 0.00000 0.00000 2.03948 R27 2.63093 -0.00000 -0.00000 -0.00000 -0.00000 2.63093 R28 2.61431 -0.00000 -0.00000 0.00000 0.00000 2.61431 R29 2.05203 -0.00000 -0.00000 0.00000 0.00000 2.05203 R30 2.58003 0.00000 -0.00000 0.00001 0.00001 2.58004 R31 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04220 R33 2.65000 0.00000 -0.00000 0.00001 0.00000 2.65000 R34 2.03600 -0.00000 -0.00000 0.00000 0.00000 2.03600 R35 2.77351 0.00000 0.00000 -0.00000 -0.00000 2.77351 R36 2.64019 0.00000 -0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61221 R39 2.04122 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04058 R42 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 -0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55288 0.00000 0.00000 0.00000 0.00000 1.55288 A2 1.90637 -0.00000 -0.00000 0.00000 0.00000 1.90638 A3 1.78882 -0.00000 0.00000 -0.00001 -0.00001 1.78881 A4 1.78502 -0.00000 0.00000 -0.00001 -0.00001 1.78501 A5 1.91581 0.00000 -0.00000 0.00000 0.00000 1.91582 A6 2.10673 0.00000 -0.00000 0.00001 0.00001 2.10674 A7 2.25380 -0.00000 0.00000 -0.00002 -0.00002 2.25378 A8 1.95737 -0.00000 0.00000 -0.00001 -0.00001 1.95737 A9 2.01046 0.00001 -0.00000 0.00001 0.00001 2.01046 A10 2.15085 -0.00000 0.00000 -0.00001 -0.00000 2.15084 A11 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21952 -0.00000 -0.00000 -0.00001 -0.00001 2.21951 A14 2.13911 0.00000 -0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00001 1.93057 A16 1.87859 0.00000 -0.00000 0.00001 0.00001 1.87860 A17 1.91751 -0.00000 0.00000 -0.00001 -0.00001 1.91750 A18 1.92786 -0.00000 -0.00001 0.00001 0.00000 1.92787 A19 1.88794 -0.00000 0.00000 -0.00001 -0.00001 1.88792 A20 1.92165 0.00000 0.00000 0.00000 0.00001 1.92166 A21 1.83159 0.00000 -0.00000 0.00002 0.00001 1.83160 A22 1.95153 -0.00000 -0.00000 0.00000 -0.00000 1.95152 A23 1.95725 0.00000 0.00000 0.00001 0.00001 1.95727 A24 1.91910 0.00000 -0.00001 0.00001 0.00001 1.91911 A25 1.95184 -0.00000 -0.00000 -0.00002 -0.00002 1.95182 A26 1.85438 0.00000 0.00001 -0.00002 -0.00001 1.85437 A27 2.09257 0.00000 -0.00001 0.00001 0.00000 2.09258 A28 2.12396 -0.00000 0.00000 -0.00001 -0.00000 2.12395 A29 2.06346 0.00000 0.00000 0.00000 0.00000 2.06347 A30 2.06635 -0.00000 -0.00000 -0.00001 -0.00001 2.06634 A31 2.13916 0.00001 -0.00000 0.00003 0.00002 2.13919 A32 2.07604 -0.00000 0.00000 -0.00002 -0.00002 2.07603 A33 2.06223 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08895 -0.00000 -0.00000 -0.00000 -0.00001 2.08895 A35 2.13098 0.00000 0.00000 0.00001 0.00001 2.13099 A36 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08330 A37 2.05709 0.00000 0.00000 0.00001 0.00001 2.05709 A38 2.14182 -0.00000 0.00000 -0.00001 -0.00001 2.14182 A39 2.06126 0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 -0.00000 0.00000 0.00000 2.08878 A42 2.15640 -0.00000 -0.00000 -0.00000 -0.00000 2.15640 A43 2.22662 -0.00000 0.00000 -0.00000 0.00000 2.22662 A44 2.04280 0.00000 -0.00000 0.00001 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00001 -0.00001 2.01371 A46 1.96808 -0.00000 -0.00000 0.00001 0.00001 1.96808 A47 2.19319 0.00000 0.00000 0.00000 0.00001 2.19320 A48 2.12059 -0.00000 0.00000 -0.00001 -0.00001 2.12058 A49 1.95249 -0.00000 -0.00000 -0.00001 -0.00001 1.95248 A50 2.10039 0.00000 0.00000 0.00001 0.00001 2.10040 A51 2.23029 0.00000 -0.00000 0.00000 -0.00000 2.23029 A52 1.99392 0.00000 0.00000 0.00000 0.00001 1.99393 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18886 -0.00000 -0.00000 -0.00000 -0.00001 2.18885 A55 2.12098 0.00000 0.00000 -0.00001 -0.00000 2.12098 A56 2.07901 0.00000 -0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 0.00000 -0.00000 0.00000 0.00000 2.10357 A59 2.10778 -0.00000 -0.00000 -0.00000 -0.00001 2.10778 A60 2.07182 0.00000 0.00000 0.00000 0.00001 2.07183 A61 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 -0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 -0.00000 0.00000 0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A69 2.10143 -0.00000 0.00000 -0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 -0.00000 0.00000 0.00000 2.07917 A72 2.09954 0.00000 0.00000 0.00000 0.00000 2.09954 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14176 A74 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D1 -0.00562 0.00000 0.00002 0.00003 0.00005 -0.00557 D2 3.08114 0.00000 0.00000 0.00005 0.00005 3.08119 D3 0.00180 -0.00000 -0.00002 -0.00003 -0.00005 0.00175 D4 3.13706 -0.00000 -0.00002 -0.00002 -0.00003 3.13702 D5 -2.84944 -0.00000 -0.00003 0.00013 0.00010 -2.84934 D6 -0.76963 0.00000 -0.00005 0.00016 0.00011 -0.76952 D7 1.31124 0.00000 -0.00003 0.00014 0.00011 1.31135 D8 0.00322 0.00001 0.00003 0.00004 0.00007 0.00329 D9 3.13699 0.00000 0.00001 -0.00001 0.00000 3.13699 D10 -0.01140 -0.00000 -0.00003 -0.00003 -0.00006 -0.01146 D11 3.13316 -0.00000 -0.00001 -0.00000 -0.00001 3.13315 D12 -0.01289 0.00000 -0.00000 0.00002 0.00001 -0.01288 D13 -3.04002 0.00000 -0.00001 0.00008 0.00007 -3.03995 D14 0.00598 -0.00000 -0.00002 -0.00004 -0.00005 0.00593 D15 -3.12794 0.00000 0.00001 0.00001 0.00002 -3.12792 D16 0.01609 0.00000 0.00002 0.00001 0.00003 0.01612 D17 -3.12831 -0.00000 -0.00000 -0.00001 -0.00001 -3.12833 D18 3.03074 0.00000 0.00002 -0.00006 -0.00003 3.03071 D19 -0.11365 -0.00000 0.00000 -0.00008 -0.00008 -0.11373 D20 1.75797 -0.00000 0.00001 -0.00007 -0.00006 1.75791 D21 -0.34967 -0.00000 0.00002 -0.00009 -0.00008 -0.34975 D22 -2.44214 -0.00000 0.00001 -0.00010 -0.00008 -2.44222 D23 -1.24461 0.00000 0.00001 -0.00000 0.00001 -1.24461 D24 2.93093 0.00000 0.00002 -0.00002 -0.00001 2.93093 D25 0.83846 -0.00000 0.00001 -0.00003 -0.00001 0.83845 D26 0.00800 -0.00000 -0.00001 -0.00002 -0.00003 0.00797 D27 -3.08134 -0.00000 0.00000 -0.00004 -0.00003 -3.08137 D28 -0.00671 -0.00000 -0.00001 -0.00000 -0.00001 -0.00672 D29 -3.13886 0.00000 0.00001 0.00001 0.00002 -3.13884 D30 1.21184 -0.00000 -0.00001 -0.00001 -0.00002 1.21182 D31 -0.88959 -0.00000 -0.00000 -0.00002 -0.00002 -0.88961 D32 -2.94530 0.00000 -0.00001 0.00001 -0.00000 -2.94531 D33 -2.99328 -0.00000 -0.00002 0.00002 0.00000 -2.99328 D34 1.18848 0.00000 -0.00001 -0.00000 -0.00001 1.18848 D35 -0.86724 0.00000 -0.00001 0.00003 0.00002 -0.86722 D36 -0.88900 -0.00000 -0.00002 0.00002 0.00000 -0.88900 D37 -2.99042 0.00000 -0.00001 0.00000 -0.00001 -2.99043 D38 1.23705 0.00000 -0.00001 0.00003 0.00002 1.23706 D39 -0.06841 -0.00000 -0.00000 0.00001 0.00001 -0.06840 D40 -3.12272 -0.00000 0.00001 -0.00001 -0.00000 -3.12273 D41 1.95889 0.00000 -0.00001 0.00004 0.00003 1.95892 D42 -1.09543 0.00000 0.00000 0.00001 0.00001 -1.09541 D43 -2.20907 -0.00000 -0.00001 0.00001 0.00000 -2.20907 D44 1.01980 -0.00000 0.00000 -0.00002 -0.00001 1.01978 D45 0.10253 0.00000 0.00004 -0.00011 -0.00007 0.10246 D46 -3.02759 0.00000 0.00003 -0.00010 -0.00006 -3.02765 D47 -1.94953 -0.00000 0.00004 -0.00012 -0.00008 -1.94962 D48 1.20353 -0.00000 0.00004 -0.00011 -0.00007 1.20346 D49 2.23957 -0.00000 0.00005 -0.00012 -0.00007 2.23950 D50 -0.89055 -0.00000 0.00004 -0.00010 -0.00006 -0.89061 D51 -3.08599 0.00000 0.00002 -0.00003 -0.00002 -3.08600 D52 -0.00640 -0.00000 0.00001 -0.00004 -0.00003 -0.00643 D53 -0.02867 0.00000 0.00001 -0.00001 0.00000 -0.02867 D54 3.05092 -0.00000 0.00000 -0.00001 -0.00001 3.05090 D55 0.04204 0.00000 -0.00002 0.00005 0.00003 0.04207 D56 3.13582 -0.00000 -0.00003 0.00005 0.00002 3.13584 D57 -3.01367 0.00000 -0.00001 0.00002 0.00001 -3.01366 D58 0.08010 -0.00000 -0.00002 0.00002 0.00000 0.08011 D59 3.13627 0.00000 0.00001 -0.00001 0.00000 3.13627 D60 -0.05414 0.00000 0.00001 -0.00001 -0.00000 -0.05414 D61 0.05439 0.00000 0.00001 0.00000 0.00001 0.05441 D62 -3.13601 0.00000 0.00001 -0.00000 0.00001 -3.13601 D63 -3.10131 -0.00000 -0.00001 0.00001 -0.00001 -3.10132 D64 0.08643 -0.00000 -0.00002 0.00002 0.00000 0.08643 D65 0.08983 -0.00000 -0.00001 0.00001 -0.00000 0.08982 D66 -3.00562 0.00000 -0.00002 0.00003 0.00001 -3.00561 D67 -0.03929 0.00000 0.00000 0.00000 0.00001 -0.03928 D68 3.05382 -0.00000 0.00001 -0.00001 -0.00000 3.05381 D69 3.04717 -0.00000 0.00001 -0.00002 -0.00001 3.04716 D70 -0.04526 0.00000 0.00001 -0.00002 -0.00001 -0.04527 D71 0.08766 0.00000 0.00001 0.00001 0.00001 0.08768 D72 -3.11324 0.00000 -0.00001 0.00003 0.00002 -3.11323 D73 -3.06524 0.00000 0.00001 -0.00001 0.00001 -3.06524 D74 0.01704 0.00000 -0.00000 0.00001 0.00001 0.01705 D75 0.00235 0.00000 0.00002 0.00002 0.00004 0.00240 D76 3.13394 0.00000 0.00001 0.00001 0.00002 3.13396 D77 -3.13232 0.00000 0.00001 0.00001 0.00003 -3.13229 D78 -0.00073 -0.00000 0.00000 -0.00000 0.00000 -0.00073 D79 -3.08665 -0.00000 0.00010 0.00012 0.00022 -3.08643 D80 0.05598 -0.00000 0.00010 0.00012 0.00022 0.05620 D81 0.06551 0.00000 0.00011 0.00013 0.00025 0.06576 D82 -3.07504 0.00000 0.00011 0.00014 0.00025 -3.07480 D83 -3.13839 0.00000 -0.00000 0.00000 0.00000 -3.13839 D84 0.00788 0.00000 0.00001 0.00001 0.00002 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13476 -0.00000 0.00001 0.00001 0.00002 -3.13473 D87 3.13858 -0.00000 0.00000 -0.00001 -0.00000 3.13857 D88 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 -0.00000 -0.00000 -0.00000 -0.00001 -0.00200 D90 3.14103 0.00000 -0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D92 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13632 0.00000 -0.00001 -0.00001 -0.00002 3.13630 D94 -0.00394 0.00000 -0.00001 -0.00001 -0.00001 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14097 -0.00000 0.00000 -0.00000 -0.00000 3.14097 D97 3.13930 -0.00000 -0.00000 -0.00001 -0.00001 3.13929 D98 -0.00195 -0.00000 -0.00000 -0.00001 -0.00001 -0.00196 D99 0.00112 0.00000 0.00000 0.00000 0.00000 0.00112 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D105 -3.14047 0.00000 0.00000 0.00000 0.00001 -3.14046 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000555 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-2.071462D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234254 5.342325 7.762453 2 9 0 -0.198404 7.362854 1.421221 3 9 0 2.998563 10.100601 4.847714 4 8 0 2.761185 5.897969 5.089872 5 1 0 1.817676 5.707517 5.021234 6 7 0 4.873724 6.227475 1.527651 7 7 0 4.819909 8.234103 2.561632 8 7 0 4.704990 7.231129 3.460021 9 7 0 1.903664 7.715307 8.766780 10 7 0 -0.136827 9.173369 15.922750 11 6 0 4.922218 7.579862 1.423166 12 6 0 4.727285 6.046903 2.824612 13 6 0 4.442578 7.513024 4.846500 14 6 0 2.948140 7.291019 5.173635 15 6 0 2.060684 8.056322 4.149232 16 6 0 1.277393 7.345535 3.240988 17 6 0 0.552603 8.055314 2.301245 18 6 0 0.533970 9.447227 2.278356 19 6 0 1.343430 10.150962 3.152094 20 6 0 2.099654 9.442077 4.040714 21 6 0 2.594030 7.819458 6.500868 22 6 0 2.234886 7.103542 7.621635 23 6 0 1.793088 5.501517 9.374246 24 6 0 1.660203 6.846267 9.749066 25 6 0 1.277568 7.323447 11.083220 26 6 0 1.080385 6.438966 12.146601 27 6 0 0.716515 6.910678 13.393956 28 6 0 0.545720 8.283431 13.591545 29 6 0 0.742600 9.176929 12.534298 30 6 0 1.105891 8.695173 11.291787 31 6 0 0.169114 8.774597 14.878457 32 1 0 5.042873 8.095623 0.485082 33 1 0 4.637579 5.109085 3.344318 34 1 0 1.259812 6.266922 3.208538 35 1 0 -0.156382 9.934379 1.596268 36 1 0 2.603634 8.893433 6.620705 37 1 0 1.641234 4.627634 9.985862 38 1 0 1.212989 5.375383 12.012521 39 1 0 0.565549 6.224189 14.213691 40 1 0 0.609732 10.237059 12.692012 41 1 0 1.259744 9.375382 10.467570 42 1 0 4.721400 8.543493 5.030375 43 1 0 5.030149 6.848523 5.476509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086013 0.000000 3 F 5.632145 5.427404 0.000000 4 O 2.780123 4.935995 4.216290 0.000000 5 H 2.796638 4.445763 4.552339 0.964983 0.000000 6 N 6.828107 5.198740 5.435085 4.154613 4.670643 7 N 6.488184 5.219490 3.468038 4.010968 4.631056 8 N 5.308769 5.311999 3.615447 2.865677 3.618751 9 N 2.597885 7.648539 4.716727 4.190193 4.250616 10 N 9.321447 14.614242 11.547590 11.682378 11.604967 11 C 7.240047 5.125219 4.667131 4.576414 5.107832 12 C 5.576191 5.288066 4.849112 3.003187 3.661442 13 C 4.253400 5.770078 2.963230 2.344081 3.190690 14 C 3.317984 4.897602 2.828872 1.408033 1.951577 15 C 4.522308 3.609213 2.355116 2.456418 2.517205 16 C 5.037070 2.343038 3.624139 2.777671 2.478766 17 C 6.325587 1.348315 4.080494 4.160338 3.809318 18 C 7.058081 2.369739 3.619768 5.046022 4.812142 19 C 6.721010 3.625841 2.370048 4.883950 4.843841 20 C 5.538720 4.057829 1.375842 3.754871 3.871417 21 C 2.803074 5.814550 2.846081 2.389764 2.693017 22 C 1.766838 6.665829 4.154540 2.853108 2.980778 23 C 1.678644 8.407212 6.564620 4.410244 4.357953 24 C 2.556953 8.548349 6.033668 4.880524 4.865588 25 C 3.983415 9.774164 7.039598 6.336666 6.296875 26 C 4.664203 10.840786 8.388131 7.274283 7.200658 27 C 6.039627 12.016152 9.403276 8.611857 8.530101 28 C 6.743854 12.227754 9.261378 9.103690 9.038995 29 C 6.300772 11.299417 8.063877 8.381274 8.344983 30 C 4.997099 10.045115 6.861743 7.002007 6.982304 31 C 8.165954 13.536073 10.506183 10.526644 10.454166 32 H 8.272189 5.374410 5.218400 5.589264 6.056535 33 H 5.034907 5.671376 5.464596 2.681445 3.334969 34 H 4.747900 2.553813 4.517438 2.435090 1.977375 35 H 8.051331 2.577819 4.533565 6.083591 5.787371 36 H 3.748386 6.101534 2.180991 3.367652 3.650493 37 H 2.409565 9.177078 7.628648 5.180614 5.083779 38 H 4.371173 10.868196 8.766437 7.112881 7.025244 39 H 6.721662 12.865748 10.424378 9.389958 9.291719 40 H 7.134287 11.659540 8.201106 9.013822 8.989812 41 H 4.953068 9.381518 5.927243 6.577717 6.589924 42 H 4.888519 6.214850 2.329402 3.293141 4.058874 43 H 3.912953 6.636841 3.885709 2.490229 3.439354 6 7 8 9 10 6 N 0.000000 7 N 2.258002 0.000000 8 N 2.183998 1.351395 0.000000 9 N 7.964916 6.875863 6.020261 0.000000 10 N 15.524264 14.281839 13.510555 7.582707 0.000000 11 C 1.357284 1.317044 2.077880 7.940950 15.439273 12 C 1.317633 2.204899 1.344110 6.787177 14.317667 13 C 3.585147 2.425480 1.438975 4.674997 12.100041 14 C 4.258192 3.348953 2.454910 3.765852 11.340359 15 C 4.258000 3.188323 2.854524 4.632785 12.028822 16 C 4.137533 3.714902 3.436494 5.573448 12.890619 17 C 4.755158 4.278980 4.389119 6.613934 13.684691 18 C 5.455623 4.463316 4.868761 6.853850 13.663618 19 C 5.522277 4.013589 4.463220 6.145810 12.893273 20 C 4.934026 3.323653 3.466017 5.035459 12.093669 21 C 5.697746 4.543572 3.748204 2.371035 9.902651 22 C 6.698328 5.793457 4.841149 1.339896 8.877934 23 C 8.460873 7.939797 6.815334 2.298284 7.751772 24 C 8.848801 7.973019 6.997923 1.333937 6.838062 25 C 10.268515 9.273346 8.358762 2.431346 5.370639 26 C 11.278131 10.444050 9.445737 3.705405 4.818492 27 C 12.591995 11.658839 10.709514 4.844327 3.498965 28 C 12.980605 11.829205 11.002483 5.044317 2.586963 29 C 12.120715 10.815148 10.091044 4.204593 3.500716 30 C 10.752881 9.498533 8.742625 2.823516 4.818592 31 C 14.382809 13.176730 12.382937 6.440757 1.158950 32 H 2.146052 2.093072 3.116373 8.864863 16.319081 33 H 2.146355 3.226699 2.126265 6.608311 14.054547 34 H 3.985888 4.118566 3.586390 5.779829 13.116753 35 H 6.248826 5.346620 5.866352 7.783593 14.346693 36 H 6.180602 4.671473 4.143534 2.546287 9.701367 37 H 9.195097 8.844760 7.664945 3.329978 7.685821 38 H 11.138201 10.511967 9.422479 4.060432 5.615745 39 H 13.397611 12.566217 11.566776 5.803690 3.480211 40 H 12.605608 11.151772 10.537382 4.841585 3.482306 41 H 10.143585 8.745350 8.097733 2.462350 5.634732 42 H 4.201931 2.490004 2.046602 4.752499 11.943321 43 H 4.000456 3.234276 2.078061 4.620834 11.883876 11 12 13 14 15 11 C 0.000000 12 C 2.086148 0.000000 13 C 3.457418 2.513683 0.000000 14 C 4.248110 3.198608 1.545849 0.000000 15 C 3.980808 3.592095 2.540624 1.556491 0.000000 16 C 4.079723 3.709659 3.553043 2.555286 1.394156 17 C 4.482256 4.662146 4.680204 3.817508 2.385240 18 C 4.845114 5.426278 5.061000 4.342820 2.786692 19 C 4.733654 5.329261 4.408452 3.852401 2.428221 20 C 4.276246 4.462125 3.140036 2.574973 1.390544 21 C 5.591148 4.605170 2.499593 1.471798 2.422964 22 C 6.772714 5.508173 3.569727 2.556675 3.604957 23 C 8.793785 7.197546 5.618402 4.709734 5.822319 24 C 8.972152 7.615382 5.676383 4.774008 5.743061 25 C 10.327918 9.040726 6.996421 6.141259 7.016450 26 C 11.447856 10.017639 8.108602 7.268890 8.217952 27 C 12.705730 11.337699 9.343734 8.526341 9.411918 28 C 12.950606 11.764965 9.604938 8.810092 9.565770 29 C 11.978192 10.952296 8.692563 7.912043 8.561684 30 C 10.639453 9.582322 7.353413 6.541966 7.234352 31 C 14.320065 13.172411 10.976986 10.203311 10.918343 32 H 1.077296 3.125739 4.440917 5.197867 4.724509 33 H 3.142704 1.075939 2.841391 3.310807 3.996808 34 H 4.280723 3.495595 3.790210 2.785827 2.174455 35 H 5.600527 6.361722 6.130041 5.424294 3.867830 36 H 5.840867 5.198361 2.904315 2.186419 2.665282 37 H 9.633290 7.926004 6.525798 5.653243 6.782189 38 H 11.434708 9.859964 8.145650 7.311003 8.350888 39 H 13.579984 12.126937 10.219429 9.409436 10.338543 40 H 12.354964 11.483782 9.146755 8.406741 8.935321 41 H 9.921636 9.028700 6.722740 5.934728 6.504061 42 H 3.739101 3.331424 1.083244 2.175699 2.844847 43 H 4.120206 2.786912 1.087986 2.149953 3.469605 16 17 18 19 20 16 C 0.000000 17 C 1.382833 0.000000 18 C 2.428261 1.392226 0.000000 19 C 2.807613 2.396058 1.383433 0.000000 20 C 2.389804 2.709655 2.357392 1.365298 0.000000 21 C 3.547528 4.675456 4.972232 4.267810 2.988253 22 C 4.490592 5.660610 6.077550 5.482542 4.279022 23 C 6.425200 7.621551 8.216183 7.780406 6.638415 24 C 6.538416 7.626179 7.990300 7.385214 6.286225 25 C 7.842263 8.842189 9.087850 8.420329 7.400088 26 C 8.953805 9.991105 10.331044 9.733924 8.704194 27 C 10.177742 11.152816 11.402805 10.760493 9.787961 28 C 10.418686 11.292607 11.372898 10.635138 9.745540 29 C 9.487129 10.296092 10.261624 9.451745 8.605397 30 C 8.164943 9.030249 9.062815 8.272264 7.356867 31 C 11.777146 12.603599 12.623316 11.865117 11.028562 32 H 4.726150 4.843820 5.037149 5.002324 4.808118 33 H 4.037726 5.143471 6.065918 6.025686 5.069601 34 H 1.079244 2.126423 3.392112 3.885351 3.388135 35 H 3.385695 2.128506 1.085886 2.171852 3.362644 36 H 3.946820 4.854576 4.842127 3.898815 2.685397 37 H 7.280981 8.484542 9.157519 8.791827 7.663797 38 H 8.990296 10.095891 10.573313 10.066297 8.992990 39 H 11.052798 12.052368 12.362896 11.763655 10.779506 40 H 9.905985 10.617501 10.443841 9.568478 8.814580 41 H 7.506269 8.302499 8.221626 7.356950 6.481849 42 H 4.061797 5.006530 5.091651 4.185998 2.942861 43 H 4.396334 5.620237 6.098940 5.468172 4.168432 21 22 23 24 25 21 C 0.000000 22 C 1.377548 0.000000 23 C 3.777652 2.415226 0.000000 24 C 3.517090 2.218651 1.402320 0.000000 25 C 4.793438 3.598248 2.550644 1.467678 0.000000 26 C 6.005929 4.716975 3.012094 2.500052 1.397128 27 C 7.201778 5.971795 4.393497 3.765624 2.413433 28 C 7.395170 6.315476 5.203901 4.251136 2.783678 29 C 6.455447 5.537157 4.959648 3.745865 2.413962 30 C 5.092577 4.156674 3.787960 2.470973 1.398072 31 C 8.773625 7.727956 6.606564 5.679125 4.211689 32 H 6.500983 7.733007 9.813650 9.941063 11.273611 33 H 4.635302 5.295869 6.678709 7.273469 8.722596 34 H 3.876847 4.596317 6.235878 6.578332 7.945261 35 H 6.007725 7.073673 9.162295 8.905309 9.943613 36 H 1.080683 2.083638 4.443430 3.855852 4.912978 37 H 4.820865 3.474494 1.077407 2.231315 2.933234 38 H 6.185393 4.828114 2.704241 2.736189 2.159334 39 H 8.133096 6.856759 5.044734 4.638764 3.393403 40 H 6.936317 6.178088 5.901971 4.611062 3.394606 41 H 4.464968 3.769815 4.060375 2.659519 2.142377 42 H 2.685568 3.869216 6.057874 5.875163 7.070037 43 H 2.815440 3.532718 5.242647 5.441625 6.763330 26 27 28 29 30 26 C 0.000000 27 C 1.382320 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785831 2.423961 1.398168 0.000000 30 C 2.412847 2.784807 2.402542 1.381268 0.000000 31 C 3.707914 2.444909 1.428012 2.446598 3.707838 32 H 12.427262 13.666034 13.857815 12.839204 11.517125 33 H 9.586574 10.936896 11.481526 10.778402 9.407184 34 H 8.941519 10.220192 10.601088 9.782916 8.441505 35 H 11.182890 12.210248 12.128695 11.001018 9.855559 36 H 6.235401 7.305441 7.293814 6.205997 4.909333 37 H 2.874765 4.205057 5.250329 5.291329 4.305451 38 H 1.080171 2.124143 3.375694 3.865912 3.398814 39 H 2.141039 1.079826 2.151263 3.401527 3.864616 40 H 3.865812 3.401314 2.151725 1.080001 2.141078 41 H 3.387309 3.864402 3.385471 2.139670 1.079671 42 H 8.265996 9.415661 9.528775 8.517097 7.231887 43 H 7.762636 9.016500 9.382051 8.580031 7.254473 31 32 33 34 35 31 C 0.000000 32 H 15.211304 0.000000 33 H 12.901144 4.154384 0.000000 34 H 11.986036 5.007286 3.573280 0.000000 35 H 13.336701 5.625657 7.022906 4.249149 0.000000 36 H 8.609964 6.650734 5.403049 4.510798 5.826339 37 H 6.580420 10.670656 7.302053 6.983184 10.088521 38 H 4.567047 12.447873 9.323973 8.849132 11.452420 39 H 2.665268 14.561023 11.660538 11.027113 13.171410 40 H 2.667111 13.162356 11.397327 10.301498 11.126279 41 H 4.583268 10.751740 8.963915 7.896585 9.000993 42 H 10.851794 4.578605 3.826875 4.525976 6.125391 43 H 10.758069 5.144877 2.779567 4.438175 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517929 0.000000 38 H 6.586520 2.202242 0.000000 39 H 8.302535 4.645496 2.446386 0.000000 40 H 6.530065 6.312916 4.945859 4.291921 0.000000 41 H 4.103253 4.787347 4.288246 4.944224 2.472478 42 H 2.671430 7.026964 8.431857 10.343285 8.858592 43 H 3.373251 6.062290 7.711051 9.831623 9.115139 41 42 43 41 H 0.000000 42 H 6.499091 0.000000 43 H 6.746233 1.779687 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355072 0.0584396 0.0556466 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1911403487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1559462971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000137 0.000071 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2405 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2844. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2471 1724. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 0.000002690 -0.000003807 2 9 -0.000003071 0.000002865 0.000001279 3 9 -0.000000328 0.000000004 -0.000000804 4 8 0.000001075 0.000006360 0.000001444 5 1 -0.000003720 0.000000480 -0.000000823 6 7 -0.000001401 -0.000000094 0.000000586 7 7 -0.000003805 0.000001460 -0.000000055 8 7 0.000002915 0.000003631 0.000001912 9 7 -0.000000833 -0.000000221 0.000005037 10 7 0.000004156 -0.000001213 -0.000000103 11 6 -0.000001719 -0.000004162 0.000000823 12 6 -0.000005434 -0.000001707 -0.000004962 13 6 0.000002338 0.000000460 -0.000004086 14 6 -0.000002675 -0.000008432 -0.000001608 15 6 -0.000002980 0.000005310 -0.000001688 16 6 -0.000001398 -0.000001472 0.000002505 17 6 0.000001902 0.000003195 0.000002228 18 6 -0.000001017 0.000000776 -0.000000400 19 6 -0.000001603 0.000001400 -0.000001169 20 6 0.000002425 -0.000001836 0.000003181 21 6 0.000001275 0.000002107 0.000001667 22 6 0.000000008 -0.000004107 -0.000005033 23 6 -0.000002228 -0.000001857 0.000004542 24 6 0.000002011 0.000001298 -0.000004156 25 6 0.000001171 -0.000001490 0.000000305 26 6 0.000000145 0.000000866 0.000002368 27 6 0.000002371 -0.000001551 -0.000001998 28 6 0.000002386 0.000000304 0.000001139 29 6 0.000002979 -0.000002470 0.000000360 30 6 0.000001738 0.000000691 0.000001251 31 6 0.000002504 0.000000095 0.000002437 32 1 -0.000001768 0.000000071 -0.000000563 33 1 -0.000001724 -0.000000961 -0.000002091 34 1 -0.000002180 0.000001313 -0.000002384 35 1 0.000000297 0.000002997 0.000001606 36 1 0.000001434 -0.000000765 0.000000221 37 1 -0.000000586 0.000000036 -0.000000432 38 1 0.000000491 -0.000000813 -0.000000356 39 1 0.000001456 -0.000000710 0.000000839 40 1 0.000003148 0.000000041 0.000001429 41 1 0.000002271 -0.000000548 0.000000362 42 1 -0.000001101 -0.000001370 -0.000000458 43 1 -0.000001501 -0.000002672 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008432 RMS 0.000002338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006251 RMS 0.000000991 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.66D-09 DEPred=-2.07D-09 R= 1.28D+00 Trust test= 1.28D+00 RLast= 5.93D-04 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00105 0.00346 0.00511 0.00584 0.01137 Eigenvalues --- 0.01156 0.01391 0.01550 0.01617 0.01839 Eigenvalues --- 0.01860 0.01909 0.01951 0.02076 0.02118 Eigenvalues --- 0.02124 0.02182 0.02187 0.02222 0.02223 Eigenvalues --- 0.02225 0.02238 0.02253 0.02258 0.02267 Eigenvalues --- 0.02292 0.02347 0.02472 0.02491 0.02510 Eigenvalues --- 0.02620 0.02683 0.03600 0.04653 0.05245 Eigenvalues --- 0.05527 0.06080 0.06446 0.06905 0.07475 Eigenvalues --- 0.07912 0.08343 0.09220 0.11911 0.12730 Eigenvalues --- 0.15423 0.15913 0.15947 0.15982 0.15995 Eigenvalues --- 0.16003 0.16008 0.16015 0.16033 0.16120 Eigenvalues --- 0.16221 0.16508 0.19746 0.22026 0.22081 Eigenvalues --- 0.22660 0.23015 0.23404 0.23642 0.23787 Eigenvalues --- 0.24038 0.24079 0.24530 0.24932 0.25002 Eigenvalues --- 0.25068 0.25255 0.25853 0.25993 0.26673 Eigenvalues --- 0.28352 0.28831 0.32607 0.33821 0.34871 Eigenvalues --- 0.34982 0.35463 0.35578 0.35797 0.35809 Eigenvalues --- 0.35875 0.35905 0.35951 0.36065 0.36228 Eigenvalues --- 0.36333 0.36485 0.36781 0.39576 0.40168 Eigenvalues --- 0.41243 0.41813 0.42161 0.42261 0.42964 Eigenvalues --- 0.44050 0.45370 0.45996 0.46295 0.46673 Eigenvalues --- 0.47064 0.47236 0.47275 0.48906 0.49127 Eigenvalues --- 0.50469 0.51793 0.52329 0.52478 0.54025 Eigenvalues --- 0.54208 0.54629 0.56367 0.56818 0.58092 Eigenvalues --- 0.60828 0.67789 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.79249244D-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= 1.04873904D-03 Quartic linear search produced a step of 0.33452. Iteration 1 RMS(Cart)= 0.00018183 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 3.33884 -0.00000 -0.00001 -0.00001 -0.00002 3.33882 R2 3.17218 0.00000 0.00000 0.00001 0.00001 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 -0.00001 -0.00001 2.59995 R5 1.82355 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66080 -0.00001 -0.00000 -0.00001 -0.00002 2.66078 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48997 -0.00000 0.00000 -0.00000 -0.00000 2.48997 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48886 R11 2.54000 0.00000 0.00000 0.00000 0.00000 2.54000 R12 2.71927 -0.00000 -0.00000 -0.00001 -0.00001 2.71926 R13 2.53204 0.00000 0.00000 0.00001 0.00001 2.53205 R14 2.52078 -0.00000 -0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92123 0.00000 0.00000 0.00000 0.00001 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94134 0.00000 0.00000 0.00001 0.00001 2.94135 R22 2.78130 0.00000 -0.00000 -0.00000 -0.00000 2.78129 R23 2.63457 0.00000 0.00000 0.00000 0.00001 2.63458 R24 2.62775 -0.00000 -0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 -0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63093 -0.00000 -0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05203 -0.00000 0.00000 -0.00000 -0.00000 2.05203 R30 2.58004 0.00000 0.00000 0.00001 0.00001 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04220 -0.00000 0.00000 0.00000 0.00000 2.04220 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77351 0.00000 -0.00000 0.00000 0.00000 2.77351 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.61221 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 -0.00000 0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69856 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55288 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 -0.00000 -0.00000 -0.00000 1.78881 A4 1.78501 -0.00000 -0.00000 -0.00000 -0.00001 1.78500 A5 1.91582 0.00000 0.00000 0.00000 0.00000 1.91582 A6 2.10674 -0.00000 0.00000 0.00000 0.00001 2.10674 A7 2.25378 0.00000 -0.00001 -0.00001 -0.00002 2.25377 A8 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95736 A9 2.01046 0.00000 0.00000 0.00000 0.00001 2.01047 A10 2.15084 -0.00000 -0.00000 -0.00000 -0.00000 2.15084 A11 2.12185 -0.00000 -0.00000 -0.00000 -0.00000 2.12185 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21951 -0.00000 -0.00000 -0.00001 -0.00001 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00001 2.13913 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87860 0.00000 0.00000 0.00001 0.00001 1.87862 A17 1.91750 0.00000 -0.00000 -0.00000 -0.00001 1.91750 A18 1.92787 -0.00000 0.00000 -0.00000 0.00000 1.92787 A19 1.88792 -0.00000 -0.00000 -0.00001 -0.00002 1.88791 A20 1.92166 0.00000 0.00000 0.00001 0.00001 1.92167 A21 1.83160 0.00000 0.00000 0.00001 0.00001 1.83161 A22 1.95152 -0.00000 -0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00001 1.95728 A24 1.91911 -0.00000 0.00000 0.00001 0.00001 1.91912 A25 1.95182 -0.00000 -0.00001 -0.00001 -0.00001 1.95180 A26 1.85437 0.00000 -0.00000 -0.00001 -0.00002 1.85435 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09258 A28 2.12395 0.00000 -0.00000 -0.00000 -0.00000 2.12395 A29 2.06347 0.00000 0.00000 0.00000 0.00000 2.06347 A30 2.06634 -0.00000 -0.00000 -0.00001 -0.00001 2.06634 A31 2.13919 0.00000 0.00001 0.00002 0.00003 2.13922 A32 2.07603 -0.00000 -0.00001 -0.00002 -0.00002 2.07600 A33 2.06222 -0.00000 -0.00000 -0.00000 -0.00000 2.06222 A34 2.08895 -0.00000 -0.00000 -0.00001 -0.00001 2.08894 A35 2.13099 0.00000 0.00000 0.00001 0.00001 2.13100 A36 2.08330 -0.00000 -0.00000 -0.00000 -0.00000 2.08329 A37 2.05709 0.00000 0.00000 0.00001 0.00001 2.05710 A38 2.14182 -0.00000 -0.00000 -0.00000 -0.00001 2.14181 A39 2.06126 0.00000 -0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 -0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 0.00000 2.08878 A42 2.15640 -0.00000 -0.00000 -0.00000 -0.00000 2.15639 A43 2.22662 -0.00000 0.00000 -0.00001 -0.00001 2.22661 A44 2.04280 0.00000 0.00000 0.00001 0.00001 2.04281 A45 2.01371 0.00000 -0.00000 0.00000 0.00000 2.01371 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96809 A47 2.19320 -0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 0.00000 -0.00000 -0.00000 -0.00000 2.12058 A49 1.95248 -0.00000 -0.00000 -0.00001 -0.00001 1.95247 A50 2.10040 0.00000 0.00000 -0.00000 0.00000 2.10040 A51 2.23029 0.00000 -0.00000 0.00001 0.00001 2.23029 A52 1.99393 0.00000 0.00000 0.00000 0.00000 1.99393 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 -0.00000 0.00000 -0.00000 2.18885 A55 2.12098 0.00000 -0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 -0.00000 -0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 -0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 -0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 -0.00000 0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09387 -0.00000 -0.00000 -0.00000 -0.00000 2.09387 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09954 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14176 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00001 0.00001 3.14128 D1 -0.00557 0.00000 0.00002 -0.00001 0.00000 -0.00557 D2 3.08119 0.00000 0.00002 0.00001 0.00002 3.08121 D3 0.00175 -0.00000 -0.00002 0.00002 0.00000 0.00175 D4 3.13702 -0.00000 -0.00001 0.00002 0.00001 3.13704 D5 -2.84934 -0.00000 0.00003 0.00004 0.00007 -2.84926 D6 -0.76952 0.00000 0.00004 0.00006 0.00009 -0.76942 D7 1.31135 0.00000 0.00004 0.00004 0.00008 1.31143 D8 0.00329 0.00000 0.00002 -0.00002 0.00000 0.00329 D9 3.13699 0.00000 0.00000 0.00002 0.00002 3.13701 D10 -0.01146 -0.00000 -0.00002 -0.00003 -0.00004 -0.01150 D11 3.13315 0.00000 -0.00000 0.00002 0.00002 3.13316 D12 -0.01288 -0.00000 0.00000 -0.00007 -0.00006 -0.01294 D13 -3.03995 -0.00000 0.00002 0.00001 0.00003 -3.03992 D14 0.00593 0.00000 -0.00002 0.00005 0.00004 0.00597 D15 -3.12792 0.00000 0.00001 0.00002 0.00002 -3.12790 D16 0.01612 0.00000 0.00001 0.00006 0.00007 0.01619 D17 -3.12833 0.00000 -0.00000 0.00002 0.00001 -3.12831 D18 3.03071 0.00000 -0.00001 -0.00002 -0.00003 3.03068 D19 -0.11373 -0.00000 -0.00003 -0.00006 -0.00009 -0.11382 D20 1.75791 -0.00000 -0.00002 -0.00008 -0.00010 1.75780 D21 -0.34975 -0.00000 -0.00003 -0.00009 -0.00011 -0.34986 D22 -2.44222 -0.00000 -0.00003 -0.00010 -0.00013 -2.44235 D23 -1.24461 -0.00000 0.00000 0.00000 0.00000 -1.24460 D24 2.93093 0.00000 -0.00000 -0.00000 -0.00000 2.93092 D25 0.83845 -0.00000 -0.00000 -0.00001 -0.00002 0.83843 D26 0.00797 -0.00000 -0.00001 0.00000 -0.00001 0.00796 D27 -3.08137 -0.00000 -0.00001 -0.00002 -0.00003 -3.08140 D28 -0.00672 0.00000 -0.00000 0.00001 0.00001 -0.00671 D29 -3.13884 0.00000 0.00001 0.00000 0.00001 -3.13883 D30 1.21182 0.00000 -0.00001 0.00006 0.00005 1.21187 D31 -0.88961 0.00000 -0.00001 0.00004 0.00004 -0.88958 D32 -2.94531 0.00000 -0.00000 0.00006 0.00006 -2.94525 D33 -2.99328 0.00000 0.00000 0.00006 0.00006 -2.99321 D34 1.18848 0.00000 -0.00000 0.00005 0.00005 1.18853 D35 -0.86722 -0.00000 0.00001 0.00007 0.00007 -0.86715 D36 -0.88900 0.00000 0.00000 0.00007 0.00007 -0.88893 D37 -2.99043 0.00000 -0.00000 0.00005 0.00005 -2.99038 D38 1.23706 -0.00000 0.00001 0.00007 0.00007 1.23714 D39 -0.06840 -0.00000 0.00000 0.00001 0.00001 -0.06838 D40 -3.12273 -0.00000 -0.00000 0.00001 0.00001 -3.12272 D41 1.95892 0.00000 0.00001 0.00003 0.00004 1.95896 D42 -1.09541 0.00000 0.00000 0.00002 0.00003 -1.09538 D43 -2.20907 0.00000 0.00000 0.00001 0.00002 -2.20906 D44 1.01978 0.00000 -0.00000 0.00001 0.00001 1.01979 D45 0.10246 -0.00000 -0.00002 -0.00010 -0.00012 0.10234 D46 -3.02765 -0.00000 -0.00002 -0.00007 -0.00009 -3.02774 D47 -1.94962 -0.00000 -0.00003 -0.00010 -0.00013 -1.94975 D48 1.20346 -0.00000 -0.00002 -0.00008 -0.00010 1.20336 D49 2.23950 -0.00000 -0.00002 -0.00010 -0.00012 2.23938 D50 -0.89061 -0.00000 -0.00002 -0.00007 -0.00009 -0.89071 D51 -3.08600 0.00000 -0.00001 -0.00001 -0.00001 -3.08601 D52 -0.00643 -0.00000 -0.00001 -0.00002 -0.00003 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02868 D54 3.05090 -0.00000 -0.00000 -0.00002 -0.00003 3.05088 D55 0.04207 -0.00000 0.00001 0.00001 0.00002 0.04209 D56 3.13584 -0.00000 0.00001 0.00001 0.00002 3.13586 D57 -3.01366 0.00000 0.00000 0.00001 0.00001 -3.01365 D58 0.08011 -0.00000 0.00000 0.00001 0.00001 0.08012 D59 3.13627 0.00000 0.00000 0.00001 0.00001 3.13629 D60 -0.05414 0.00000 -0.00000 -0.00000 -0.00000 -0.05414 D61 0.05441 0.00000 0.00000 0.00003 0.00003 0.05444 D62 -3.13601 0.00000 0.00000 0.00001 0.00002 -3.13599 D63 -3.10132 -0.00000 -0.00000 -0.00001 -0.00001 -3.10133 D64 0.08643 -0.00000 0.00000 -0.00000 -0.00000 0.08643 D65 0.08982 -0.00000 -0.00000 0.00000 0.00000 0.08983 D66 -3.00561 -0.00000 0.00000 0.00001 0.00001 -3.00560 D67 -0.03928 0.00000 0.00000 -0.00000 0.00000 -0.03928 D68 3.05381 -0.00000 -0.00000 -0.00001 -0.00001 3.05380 D69 3.04716 -0.00000 -0.00000 -0.00001 -0.00001 3.04715 D70 -0.04527 0.00000 -0.00000 -0.00001 -0.00001 -0.04528 D71 0.08768 0.00000 0.00000 0.00003 0.00003 0.08771 D72 -3.11323 0.00000 0.00001 0.00005 0.00005 -3.11317 D73 -3.06524 0.00000 0.00000 0.00000 0.00000 -3.06523 D74 0.01705 0.00000 0.00000 0.00002 0.00002 0.01707 D75 0.00240 0.00000 0.00001 -0.00002 -0.00001 0.00239 D76 3.13396 -0.00000 0.00001 -0.00001 -0.00001 3.13396 D77 -3.13229 0.00000 0.00001 -0.00003 -0.00002 -3.13231 D78 -0.00073 -0.00000 0.00000 -0.00002 -0.00002 -0.00075 D79 -3.08643 -0.00000 0.00007 -0.00022 -0.00014 -3.08657 D80 0.05620 -0.00000 0.00007 -0.00021 -0.00013 0.05607 D81 0.06576 -0.00000 0.00008 -0.00023 -0.00014 0.06561 D82 -3.07480 -0.00000 0.00008 -0.00022 -0.00014 -3.07493 D83 -3.13839 0.00000 0.00000 0.00001 0.00001 -3.13838 D84 0.00790 0.00000 0.00001 -0.00001 -0.00000 0.00789 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13473 -0.00000 0.00001 -0.00002 -0.00001 -3.13475 D87 3.13857 -0.00000 -0.00000 -0.00001 -0.00001 3.13857 D88 -0.00159 -0.00000 -0.00000 -0.00001 -0.00001 -0.00159 D89 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 -0.00000 0.00000 0.00000 3.14102 D91 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13630 0.00000 -0.00001 0.00002 0.00001 3.13632 D94 -0.00395 0.00000 -0.00000 0.00001 0.00001 -0.00394 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14097 -0.00000 -0.00000 -0.00001 -0.00001 3.14096 D97 3.13929 -0.00000 -0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00112 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 -0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000953 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-1.037886D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234279 5.342318 7.762446 2 9 0 -0.198547 7.362728 1.421460 3 9 0 2.998628 10.100557 4.847679 4 8 0 2.761352 5.897936 5.089911 5 1 0 1.817847 5.707461 5.021245 6 7 0 4.873676 6.227601 1.527551 7 7 0 4.819782 8.234210 2.561576 8 7 0 4.705049 7.231207 3.459957 9 7 0 1.903784 7.715304 8.766786 10 7 0 -0.136962 9.173424 15.922673 11 6 0 4.922060 7.579992 1.423091 12 6 0 4.727337 6.046996 2.824518 13 6 0 4.442694 7.513040 4.846456 14 6 0 2.948273 7.290982 5.173651 15 6 0 2.060734 8.056258 4.149293 16 6 0 1.277392 7.345443 3.241109 17 6 0 0.552522 8.055207 2.301417 18 6 0 0.533851 9.447118 2.278519 19 6 0 1.343359 10.150876 3.152192 20 6 0 2.099670 9.442011 4.040762 21 6 0 2.594211 7.819434 6.500890 22 6 0 2.235012 7.103525 7.621644 23 6 0 1.793058 5.501513 9.374229 24 6 0 1.660231 6.846270 9.749051 25 6 0 1.277563 7.323462 11.083193 26 6 0 1.080117 6.438970 12.146518 27 6 0 0.716215 6.910690 13.393858 28 6 0 0.545647 8.283464 13.591494 29 6 0 0.742790 9.176973 12.534306 30 6 0 1.106112 8.695209 11.291806 31 6 0 0.169001 8.774643 14.878392 32 1 0 5.042599 8.095781 0.485008 33 1 0 4.637750 5.109157 3.344209 34 1 0 1.259828 6.266830 3.208632 35 1 0 -0.156568 9.934255 1.596489 36 1 0 2.603876 8.893408 6.620739 37 1 0 1.641144 4.627630 9.985831 38 1 0 1.212532 5.375368 12.012399 39 1 0 0.565045 6.224192 14.213549 40 1 0 0.610096 10.237120 12.692057 41 1 0 1.260165 9.375428 10.467634 42 1 0 4.721501 8.543505 5.030373 43 1 0 5.030297 6.848510 5.476407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085817 0.000000 3 F 5.632134 5.427395 0.000000 4 O 2.780100 4.936006 4.216277 0.000000 5 H 2.796592 4.445695 4.552325 0.964986 0.000000 6 N 6.828181 5.198771 5.434964 4.154636 4.670603 7 N 6.488213 5.219480 3.467870 4.010959 4.630988 8 N 5.308862 5.312065 3.615358 2.865715 3.618751 9 N 2.597882 7.648393 4.716726 4.190186 4.250635 10 N 9.321452 14.613952 11.547597 11.682370 11.604970 11 C 7.240081 5.125215 4.666973 4.576411 5.107761 12 C 5.576293 5.288105 4.849017 3.003219 3.661424 13 C 4.253484 5.770122 2.963202 2.344087 3.190688 14 C 3.317972 4.897608 2.828870 1.408023 1.951571 15 C 4.522219 3.609211 2.355111 2.456416 2.517169 16 C 5.036926 2.343036 3.624138 2.777675 2.478701 17 C 6.325417 1.348317 4.080483 4.160342 3.809254 18 C 7.057924 2.369734 3.619764 5.046025 4.812091 19 C 6.720893 3.625835 2.370047 4.883948 4.843803 20 C 5.538640 4.057827 1.375836 3.754864 3.871386 21 C 2.803067 5.814524 2.846081 2.389760 2.693051 22 C 1.766827 6.665709 4.154538 2.853095 2.980789 23 C 1.678650 8.406971 6.564622 4.410230 4.357924 24 C 2.556952 8.548132 6.033666 4.880511 4.865581 25 C 3.983416 9.773921 7.039599 6.336654 6.296871 26 C 4.664206 10.840442 8.388143 7.274267 7.200616 27 C 6.039629 12.015800 9.403288 8.611840 8.530065 28 C 6.743858 12.227482 9.261384 9.103680 9.038996 29 C 6.300775 11.299245 8.063872 8.381270 8.345019 30 C 4.997102 10.044968 6.861734 7.002004 6.982346 31 C 8.165960 13.535790 10.506190 10.526636 10.454169 32 H 8.272202 5.374376 5.218222 5.589252 6.056446 33 H 5.035063 5.671448 5.464542 2.681515 3.335007 34 H 4.747788 2.553789 4.517451 2.435132 1.977332 35 H 8.051153 2.577819 4.533559 6.083595 5.787318 36 H 3.748378 6.101562 2.181003 3.367653 3.650546 37 H 2.409570 9.176801 7.628649 5.180596 5.083736 38 H 4.371174 10.867784 8.766456 7.112858 7.025164 39 H 6.721665 12.865337 10.424397 9.389940 9.291662 40 H 7.134292 11.659434 8.201097 9.013825 8.989874 41 H 4.953072 9.381475 5.927222 6.577721 6.590004 42 H 4.888567 6.214931 2.329394 3.293139 4.058871 43 H 3.913094 6.636854 3.885715 2.490198 3.439332 6 7 8 9 10 6 N 0.000000 7 N 2.258006 0.000000 8 N 2.183999 1.351394 0.000000 9 N 7.964925 6.875823 6.020288 0.000000 10 N 15.524300 14.281819 13.510610 7.582709 0.000000 11 C 1.357281 1.317046 2.077875 7.940916 15.439255 12 C 1.317633 2.204901 1.344112 6.787212 14.317738 13 C 3.585140 2.425481 1.438971 4.675036 12.100112 14 C 4.258169 3.348905 2.454910 3.765850 11.340359 15 C 4.257952 3.188237 2.854522 4.632723 12.028733 16 C 4.137524 3.714862 3.436536 5.573353 12.890461 17 C 4.755143 4.278929 4.389154 6.613806 13.684459 18 C 5.455576 4.463235 4.868773 6.853721 13.663376 19 C 5.522199 4.013471 4.463199 6.145709 12.893097 20 C 4.933940 3.323520 3.465976 5.035393 12.093572 21 C 5.697718 4.543500 3.748189 2.371037 9.902656 22 C 6.698340 5.793425 4.841180 1.339901 8.877940 23 C 8.460955 7.939832 6.815435 2.298286 7.751776 24 C 8.848844 7.973013 6.997985 1.333935 6.838067 25 C 10.268556 9.273335 8.358822 2.431345 5.370643 26 C 11.278219 10.444094 9.445851 3.705408 4.818493 27 C 12.592074 11.658872 10.709618 4.844329 3.498968 28 C 12.980644 11.829190 11.002541 5.044319 2.586964 29 C 12.120712 10.815082 10.091051 4.204591 3.500716 30 C 10.752874 9.498462 8.742626 2.823513 4.818594 31 C 14.382848 13.176713 12.382995 6.440760 1.158950 32 H 2.146049 2.093071 3.116368 8.864805 16.319028 33 H 2.146351 3.226702 2.126270 6.608397 14.054676 34 H 3.985909 4.118560 3.586466 5.779777 13.116636 35 H 6.248791 5.346551 5.866371 7.783440 14.346386 36 H 6.180540 4.671358 4.143475 2.546287 9.701370 37 H 9.195198 8.844813 7.665061 3.329982 7.685831 38 H 11.138326 10.512054 9.422636 4.060435 5.615747 39 H 13.397718 12.566282 11.566912 5.803695 3.480214 40 H 12.605576 11.151670 10.537353 4.841584 3.482302 41 H 10.143538 8.745228 8.097682 2.462345 5.634733 42 H 4.201943 2.490037 2.046607 4.752497 11.943352 43 H 4.000440 3.234304 2.078055 4.620932 11.884034 11 12 13 14 15 11 C 0.000000 12 C 2.086142 0.000000 13 C 3.457412 2.513670 0.000000 14 C 4.248066 3.198593 1.545853 0.000000 15 C 3.980727 3.592065 2.540641 1.556497 0.000000 16 C 4.079682 3.709667 3.553078 2.555294 1.394159 17 C 4.482204 4.662148 4.680235 3.817511 2.385235 18 C 4.845027 5.426257 5.061028 4.342826 2.786692 19 C 4.733533 5.329212 4.408467 3.852406 2.428221 20 C 4.276120 4.462063 3.140037 2.574974 1.390542 21 C 5.591086 4.605157 2.499583 1.471796 2.422951 22 C 6.772688 5.508208 3.569766 2.556668 3.604899 23 C 8.793823 7.197657 5.618500 4.709732 5.822228 24 C 8.972150 7.615454 5.676453 4.774003 5.742975 25 C 10.327910 9.040798 6.996491 6.141255 7.016361 26 C 11.447896 10.017761 8.108727 7.268893 8.217837 27 C 12.705761 11.337814 9.343851 8.526342 9.411804 28 C 12.950594 11.765037 9.605010 8.810091 9.565682 29 C 11.978136 10.952321 8.692583 7.912039 8.561625 30 C 10.639394 9.582342 7.353424 6.541960 7.234298 31 C 14.320051 13.172484 10.977059 10.203313 10.918255 32 H 1.077297 3.125734 4.440912 5.197815 4.724411 33 H 3.142698 1.075940 2.841381 3.310823 3.996821 34 H 4.280712 3.495639 3.790269 2.785863 2.174476 35 H 5.600455 6.361711 6.130072 5.424299 3.867830 36 H 5.840769 5.198311 2.904264 2.186422 2.665309 37 H 9.633346 7.926133 6.525906 5.653238 6.782088 38 H 11.434789 9.860126 8.145817 7.311008 8.350752 39 H 13.580044 12.127081 10.219576 9.409441 10.338414 40 H 12.354875 11.483777 9.146741 8.406737 8.935286 41 H 9.921533 9.028675 6.722695 5.934718 6.504042 42 H 3.739126 3.331424 1.083243 2.175702 2.844889 43 H 4.120212 2.786885 1.087987 2.149946 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392224 0.000000 19 C 2.807617 2.396053 1.383432 0.000000 20 C 2.389808 2.709651 2.357395 1.365303 0.000000 21 C 3.547513 4.675430 4.972207 4.267789 2.988236 22 C 4.490506 5.660502 6.077447 5.482462 4.278966 23 C 6.425041 7.621349 8.215991 7.780267 6.638329 24 C 6.538275 7.625994 7.990118 7.385077 6.286139 25 C 7.842115 8.841986 9.087646 8.420176 7.399996 26 C 8.953598 9.990825 10.330768 9.733726 8.704081 27 C 10.177536 11.152531 11.402521 10.760289 9.787846 28 C 10.418531 11.292386 11.372670 10.634970 9.745445 29 C 9.487033 10.295949 10.261471 9.451625 8.605327 30 C 8.164860 9.030125 9.062682 8.272156 7.356801 31 C 11.776990 12.603371 12.623079 11.864943 11.028467 32 H 4.726085 4.843736 5.037023 5.002166 4.807968 33 H 4.037773 5.143512 6.065936 6.025679 5.069582 34 H 1.079245 2.126408 3.392106 3.885354 3.388148 35 H 3.385700 2.128510 1.085885 2.171847 3.362645 36 H 3.946854 4.854603 4.842155 3.898839 2.685418 37 H 7.280803 8.484315 9.157304 8.791674 7.663703 38 H 8.990046 10.095559 10.572992 10.066074 8.992863 39 H 11.052560 12.052040 12.362571 11.763428 10.779380 40 H 9.905932 10.617413 10.443739 9.568392 8.814530 41 H 7.506251 8.302460 8.221574 7.356896 6.481812 42 H 4.061860 5.006598 5.091721 4.186054 2.942897 43 H 4.396339 5.620245 6.098957 5.468190 4.168441 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777656 2.415227 0.000000 24 C 3.517090 2.218651 1.402322 0.000000 25 C 4.793439 3.598250 2.550646 1.467680 0.000000 26 C 6.005937 4.716980 3.012091 2.500055 1.397129 27 C 7.201785 5.971799 4.393494 3.765626 2.413434 28 C 7.395175 6.315482 5.203903 4.251140 2.783680 29 C 6.455446 5.537161 4.959653 3.745867 2.413962 30 C 5.092574 4.156677 3.787967 2.470976 1.398072 31 C 8.773631 7.727963 6.606568 5.679131 4.211694 32 H 6.500908 7.732961 9.813664 9.941035 11.273575 33 H 4.635330 5.295952 6.678874 7.273595 8.722722 34 H 3.876870 4.596272 6.235754 6.578233 7.945156 35 H 6.007695 7.073555 9.162068 8.905092 9.943366 36 H 1.080684 2.083639 4.443432 3.855850 4.912976 37 H 4.820868 3.474495 1.077407 2.231320 2.933241 38 H 6.185405 4.828118 2.704230 2.736189 2.159334 39 H 8.133107 6.856765 5.044730 4.638767 3.393406 40 H 6.936315 6.178094 5.901979 4.611066 3.394607 41 H 4.464959 3.769818 4.060385 2.659522 2.142377 42 H 2.685528 3.869219 6.057935 5.875194 7.070067 43 H 2.815453 3.532803 5.242818 5.441768 6.763479 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403284 1.397376 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412846 2.784807 2.402544 1.381269 0.000000 31 C 3.707915 2.444913 1.428014 2.446598 3.707840 32 H 12.427272 13.666033 13.857769 12.839116 11.517037 33 H 9.586751 10.937066 11.481654 10.778484 9.407260 34 H 8.941349 10.220024 10.600976 9.782865 8.441467 35 H 11.182554 12.209898 12.128411 11.000825 9.855393 36 H 6.235410 7.305449 7.293817 6.205991 4.909323 37 H 2.874764 4.205057 5.250337 5.291340 4.305465 38 H 1.080172 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401525 3.864617 40 H 3.865809 3.401312 2.151723 1.080002 2.141080 41 H 3.387308 3.864402 3.385472 2.139671 1.079671 42 H 8.266091 9.415746 9.528807 8.517067 7.231846 43 H 7.762862 9.016718 9.382207 8.580116 7.254543 31 32 33 34 35 31 C 0.000000 32 H 15.211256 0.000000 33 H 12.901274 4.154378 0.000000 34 H 11.985921 5.007249 3.573366 0.000000 35 H 13.336402 5.625542 7.022933 4.249140 0.000000 36 H 8.609968 6.650622 5.403041 4.510859 5.826362 37 H 6.580431 10.670689 7.302236 6.983037 10.088265 38 H 4.567049 12.447923 9.324189 8.848912 11.452033 39 H 2.665270 14.561050 11.660737 11.026910 13.171010 40 H 2.667108 13.162236 11.397380 10.301490 11.126146 41 H 4.583270 10.751610 8.963947 7.896613 9.000924 42 H 10.851827 4.578636 3.826867 4.526054 6.125464 43 H 10.758229 5.144891 2.779517 4.438197 7.174898 36 37 38 39 40 36 H 0.000000 37 H 5.517931 0.000000 38 H 6.586535 2.202226 0.000000 39 H 8.302549 4.645492 2.446386 0.000000 40 H 6.530055 6.312931 4.945857 4.291918 0.000000 41 H 4.103231 4.787365 4.288246 4.944225 2.472480 42 H 2.671335 7.027036 8.432001 10.343407 8.858520 43 H 3.373221 6.062472 7.711334 9.831882 9.115177 41 42 43 41 H 0.000000 42 H 6.498981 0.000000 43 H 6.746225 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355062 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1984244110 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1632302388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000200 -0.000123 0.000078 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2877 226. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000000719 -0.000000304 2 9 -0.000001950 0.000002668 0.000001308 3 9 0.000001092 0.000001220 0.000000518 4 8 -0.000002348 0.000001659 -0.000000602 5 1 -0.000001167 0.000000698 -0.000000726 6 7 -0.000004829 -0.000000123 0.000001099 7 7 0.000003323 -0.000001168 -0.000000556 8 7 -0.000005382 0.000000844 0.000001099 9 7 0.000000577 -0.000001380 0.000000936 10 7 0.000003216 -0.000000566 0.000001492 11 6 -0.000003378 0.000000036 -0.000001901 12 6 0.000002592 -0.000002258 -0.000003622 13 6 -0.000000694 -0.000001379 -0.000002993 14 6 0.000000661 -0.000000906 -0.000001028 15 6 -0.000001773 0.000001748 -0.000001077 16 6 -0.000000937 0.000000947 0.000001751 17 6 -0.000001358 0.000001066 -0.000000073 18 6 -0.000000100 0.000002998 0.000001135 19 6 0.000000584 0.000001025 0.000001193 20 6 -0.000001161 -0.000000597 -0.000000741 21 6 -0.000001162 0.000000167 0.000002962 22 6 -0.000000828 0.000001306 -0.000002080 23 6 -0.000001764 0.000000601 0.000001577 24 6 0.000001524 -0.000001153 -0.000001933 25 6 0.000000963 -0.000001365 0.000001068 26 6 0.000000998 -0.000000317 0.000000348 27 6 0.000001745 -0.000001347 0.000000256 28 6 0.000001703 0.000000431 0.000002081 29 6 0.000002713 -0.000000694 0.000000255 30 6 0.000001903 0.000000170 0.000001065 31 6 0.000004364 -0.000001309 -0.000000491 32 1 -0.000001929 0.000000050 -0.000000589 33 1 -0.000002129 -0.000000355 -0.000001488 34 1 -0.000001404 0.000001467 0.000000033 35 1 0.000000090 0.000002143 0.000001336 36 1 0.000000984 -0.000000966 -0.000000438 37 1 -0.000000550 -0.000000138 -0.000000602 38 1 0.000000426 -0.000000302 -0.000000045 39 1 0.000001571 -0.000000484 0.000000110 40 1 0.000003283 -0.000000582 0.000001084 41 1 0.000002146 -0.000000511 0.000000565 42 1 -0.000000511 -0.000001521 -0.000000789 43 1 -0.000001225 -0.000001105 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005382 RMS 0.000001597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002699 RMS 0.000000643 Search for a local minimum. Step number 23 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -7.76D-10 DEPred=-1.04D-09 R= 7.47D-01 Trust test= 7.47D-01 RLast= 5.36D-04 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00100 0.00308 0.00495 0.00594 0.01125 Eigenvalues --- 0.01148 0.01416 0.01535 0.01616 0.01839 Eigenvalues --- 0.01860 0.01910 0.01920 0.02075 0.02118 Eigenvalues --- 0.02124 0.02180 0.02183 0.02187 0.02223 Eigenvalues --- 0.02225 0.02236 0.02253 0.02258 0.02272 Eigenvalues --- 0.02288 0.02345 0.02472 0.02489 0.02509 Eigenvalues --- 0.02613 0.03569 0.03640 0.04797 0.05199 Eigenvalues --- 0.05539 0.06110 0.06515 0.06922 0.07642 Eigenvalues --- 0.07911 0.08343 0.09145 0.11899 0.12734 Eigenvalues --- 0.15398 0.15859 0.15958 0.15979 0.15997 Eigenvalues --- 0.16003 0.16006 0.16028 0.16032 0.16104 Eigenvalues --- 0.16258 0.16704 0.19837 0.21758 0.22052 Eigenvalues --- 0.22858 0.23043 0.23337 0.23617 0.23775 Eigenvalues --- 0.23976 0.24106 0.24452 0.24916 0.25008 Eigenvalues --- 0.25081 0.25278 0.25852 0.26033 0.26653 Eigenvalues --- 0.28322 0.28768 0.32588 0.33996 0.34734 Eigenvalues --- 0.34947 0.35470 0.35557 0.35785 0.35810 Eigenvalues --- 0.35870 0.35893 0.35946 0.36067 0.36236 Eigenvalues --- 0.36333 0.36553 0.36761 0.38986 0.40320 Eigenvalues --- 0.41115 0.41615 0.42184 0.42406 0.42962 Eigenvalues --- 0.43986 0.45216 0.46013 0.46276 0.46855 Eigenvalues --- 0.46955 0.47179 0.47271 0.48992 0.49223 Eigenvalues --- 0.50477 0.51939 0.52341 0.52478 0.54179 Eigenvalues --- 0.54545 0.54625 0.56443 0.57321 0.57911 Eigenvalues --- 0.60491 0.67244 1.28945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.01142670D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.99825032D-04 Quartic linear search produced a step of -0.20747. Iteration 1 RMS(Cart)= 0.00004778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 -0.00000 0.00001 0.00000 3.17219 R3 2.54795 -0.00000 -0.00000 0.00000 -0.00000 2.54795 R4 2.59995 0.00000 0.00000 -0.00000 -0.00000 2.59995 R5 1.82356 -0.00000 -0.00000 0.00000 0.00000 1.82356 R6 2.66078 -0.00000 0.00000 -0.00001 -0.00001 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48997 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48886 -0.00000 -0.00000 0.00000 -0.00000 2.48886 R11 2.54000 0.00000 -0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92124 0.00000 -0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 0.00000 -0.00000 2.05600 R21 2.94135 0.00000 -0.00000 0.00001 0.00000 2.94136 R22 2.78129 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 -0.00000 0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05203 -0.00000 0.00000 -0.00000 -0.00000 2.05203 R30 2.58005 -0.00000 -0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 -0.00000 0.00000 0.00000 2.60319 R32 2.04220 -0.00000 -0.00000 -0.00000 -0.00000 2.04220 R33 2.65000 -0.00000 -0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77351 0.00000 -0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 -0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 -0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69856 -0.00000 -0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 -0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 -0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 -0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 -0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 -0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91582 -0.00000 -0.00000 0.00000 0.00000 1.91582 A6 2.10674 -0.00000 -0.00000 0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 -0.00000 0.00000 2.25377 A8 1.95736 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 -0.00000 0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12185 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13913 0.00000 -0.00000 0.00000 0.00000 2.13913 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 -0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00001 -0.00000 1.88790 A20 1.92167 0.00000 -0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 -0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 -0.00000 -0.00000 -0.00000 1.95152 A23 1.95728 -0.00000 -0.00000 0.00000 0.00000 1.95728 A24 1.91912 -0.00000 -0.00000 0.00000 0.00000 1.91912 A25 1.95180 0.00000 0.00000 0.00000 0.00001 1.95181 A26 1.85435 0.00000 0.00000 -0.00001 -0.00001 1.85434 A27 2.09258 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 -0.00000 0.00000 2.12395 A29 2.06347 0.00000 -0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 -0.00001 0.00001 0.00001 2.13922 A32 2.07600 0.00000 0.00000 -0.00001 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 -0.00000 -0.00000 0.00000 0.00000 2.13100 A36 2.08329 0.00000 0.00000 -0.00000 -0.00000 2.08329 A37 2.05710 -0.00000 -0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 -0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 -0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 -0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04281 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0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 -0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 -0.00000 0.00000 0.00000 2.08789 A68 2.09387 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 -0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 0.00000 3.14175 A74 3.14128 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 -0.00557 0.00000 -0.00000 0.00002 0.00002 -0.00555 D2 3.08121 -0.00000 -0.00001 0.00001 0.00000 3.08121 D3 0.00175 -0.00000 -0.00000 -0.00002 -0.00002 0.00174 D4 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13703 D5 -2.84926 0.00000 -0.00002 0.00004 0.00003 -2.84923 D6 -0.76942 0.00000 -0.00002 0.00005 0.00003 -0.76939 D7 1.31143 -0.00000 -0.00002 0.00004 0.00002 1.31145 D8 0.00329 -0.00000 -0.00000 0.00001 0.00000 0.00329 D9 3.13701 -0.00000 -0.00000 -0.00001 -0.00002 3.13699 D10 -0.01150 0.00000 0.00001 0.00002 0.00003 -0.01147 D11 3.13316 -0.00000 -0.00000 -0.00000 -0.00001 3.13316 D12 -0.01294 0.00000 0.00001 0.00004 0.00006 -0.01288 D13 -3.03992 0.00000 -0.00001 0.00005 0.00005 -3.03987 D14 0.00597 -0.00000 -0.00001 -0.00003 -0.00004 0.00593 D15 -3.12790 -0.00000 -0.00000 -0.00001 -0.00002 -3.12791 D16 0.01619 -0.00000 -0.00001 -0.00004 -0.00006 0.01613 D17 -3.12831 -0.00000 -0.00000 -0.00002 -0.00002 -3.12833 D18 3.03068 -0.00000 0.00001 -0.00005 -0.00005 3.03063 D19 -0.11382 -0.00000 0.00002 -0.00003 -0.00001 -0.11383 D20 1.75780 0.00000 0.00002 -0.00003 -0.00001 1.75779 D21 -0.34986 0.00000 0.00002 -0.00003 -0.00001 -0.34987 D22 -2.44235 0.00000 0.00003 -0.00004 -0.00001 -2.44236 D23 -1.24460 -0.00000 -0.00000 -0.00002 -0.00002 -1.24463 D24 2.93092 -0.00000 0.00000 -0.00002 -0.00002 2.93090 D25 0.83843 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-0.00000 0.00002 0.00002 -2.20904 D44 1.01979 0.00000 -0.00000 0.00002 0.00002 1.01981 D45 0.10234 0.00000 0.00002 -0.00005 -0.00002 0.10232 D46 -3.02774 0.00000 0.00002 -0.00003 -0.00001 -3.02775 D47 -1.94975 0.00000 0.00003 -0.00006 -0.00003 -1.94978 D48 1.20336 0.00000 0.00002 -0.00004 -0.00002 1.20334 D49 2.23938 -0.00000 0.00003 -0.00005 -0.00003 2.23935 D50 -0.89071 -0.00000 0.00002 -0.00004 -0.00002 -0.89072 D51 -3.08601 0.00000 0.00000 0.00000 0.00001 -3.08601 D52 -0.00646 -0.00000 0.00001 -0.00001 -0.00001 -0.00647 D53 -0.02868 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05088 -0.00000 0.00001 -0.00002 -0.00001 3.05087 D55 0.04209 -0.00000 -0.00000 -0.00000 -0.00001 0.04209 D56 3.13586 -0.00000 -0.00000 -0.00000 -0.00001 3.13585 D57 -3.01365 0.00000 -0.00000 -0.00000 -0.00000 -3.01366 D58 0.08012 -0.00000 -0.00000 -0.00000 -0.00001 0.08011 D59 3.13629 0.00000 -0.00000 0.00001 0.00001 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05444 0.00000 -0.00001 0.00002 0.00002 0.05446 D62 -3.13599 0.00000 -0.00000 0.00002 0.00001 -3.13598 D63 -3.10133 -0.00000 0.00000 -0.00001 -0.00001 -3.10134 D64 0.08643 -0.00000 0.00000 -0.00001 -0.00001 0.08642 D65 0.08983 -0.00000 -0.00000 -0.00000 -0.00000 0.08982 D66 -3.00560 -0.00000 -0.00000 0.00000 -0.00000 -3.00560 D67 -0.03928 0.00000 -0.00000 0.00000 0.00000 -0.03928 D68 3.05380 0.00000 0.00000 -0.00000 -0.00000 3.05380 D69 3.04715 -0.00000 0.00000 -0.00000 0.00000 3.04715 D70 -0.04528 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08771 0.00000 -0.00001 0.00004 0.00003 0.08774 D72 -3.11317 0.00000 -0.00001 0.00003 0.00002 -3.11316 D73 -3.06523 0.00000 -0.00000 0.00003 0.00003 -3.06521 D74 0.01707 0.00000 -0.00001 0.00001 0.00001 0.01708 D75 0.00239 0.00000 0.00000 0.00001 0.00001 0.00240 D76 3.13396 0.00000 0.00000 0.00001 0.00001 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00075 D79 -3.08657 0.00000 0.00003 -0.00002 0.00000 -3.08657 D80 0.05607 0.00000 0.00003 -0.00002 0.00001 0.05607 D81 0.06561 0.00000 0.00003 -0.00002 0.00001 0.06563 D82 -3.07493 0.00000 0.00003 -0.00002 0.00001 -3.07492 D83 -3.13838 0.00000 -0.00000 0.00000 0.00000 -3.13838 D84 0.00789 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D86 -3.13475 0.00000 0.00000 -0.00000 0.00000 -3.13475 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00068 D92 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D93 3.13632 -0.00000 -0.00000 0.00000 -0.00000 3.13632 D94 -0.00394 -0.00000 -0.00000 0.00000 -0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 -0.00000 0.00000 0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D102 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00004 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.982525D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234313 5.342301 7.762465 2 9 0 -0.198602 7.362731 1.421547 3 9 0 2.998695 10.100534 4.847672 4 8 0 2.761385 5.897918 5.089909 5 1 0 1.817879 5.707449 5.021231 6 7 0 4.873613 6.227646 1.527496 7 7 0 4.819773 8.234233 2.561565 8 7 0 4.705064 7.231212 3.459929 9 7 0 1.903816 7.715290 8.766790 10 7 0 -0.137032 9.173457 15.922640 11 6 0 4.921978 7.580038 1.423060 12 6 0 4.727360 6.047011 2.824467 13 6 0 4.442730 7.513015 4.846436 14 6 0 2.948314 7.290959 5.173655 15 6 0 2.060757 8.056245 4.149316 16 6 0 1.277383 7.345434 3.241157 17 6 0 0.552503 8.055204 2.301478 18 6 0 0.533854 9.447115 2.278569 19 6 0 1.343391 10.150866 3.152220 20 6 0 2.099710 9.441996 4.040778 21 6 0 2.594266 7.819412 6.500899 22 6 0 2.235048 7.103507 7.621651 23 6 0 1.793057 5.501503 9.374241 24 6 0 1.660243 6.846262 9.749055 25 6 0 1.277560 7.323461 11.083192 26 6 0 1.080097 6.438977 12.146520 27 6 0 0.716179 6.910706 13.393852 28 6 0 0.545611 8.283481 13.591477 29 6 0 0.742771 9.176982 12.534286 30 6 0 1.106110 8.695210 11.291795 31 6 0 0.168947 8.774668 14.878366 32 1 0 5.042464 8.095848 0.484982 33 1 0 4.637812 5.109160 3.344142 34 1 0 1.259808 6.266822 3.208677 35 1 0 -0.156572 9.934259 1.596552 36 1 0 2.603952 8.893385 6.620750 37 1 0 1.641127 4.627624 9.985843 38 1 0 1.212511 5.375374 12.012410 39 1 0 0.564996 6.224213 14.213546 40 1 0 0.610077 10.237131 12.692029 41 1 0 1.260176 9.375423 10.467620 42 1 0 4.721544 8.543474 5.030372 43 1 0 5.030339 6.848468 5.476364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085793 0.000000 3 F 5.632147 5.427394 0.000000 4 O 2.780121 4.935999 4.216275 0.000000 5 H 2.796626 4.445659 4.552322 0.964986 0.000000 6 N 6.828219 5.198751 5.434901 4.154638 4.670577 7 N 6.488238 5.219507 3.467808 4.010966 4.630978 8 N 5.308899 5.312085 3.615320 2.865728 3.618750 9 N 2.597879 7.648338 4.716740 4.190194 4.250651 10 N 9.321453 14.613837 11.547605 11.682381 11.604982 11 C 7.240101 5.125189 4.666892 4.576404 5.107724 12 C 5.576354 5.288139 4.848988 3.003251 3.661441 13 C 4.253508 5.770132 2.963190 2.344087 3.190684 14 C 3.317982 4.897607 2.828871 1.408020 1.951569 15 C 4.522218 3.609210 2.355110 2.456413 2.517154 16 C 5.036912 2.343036 3.624138 2.777669 2.478667 17 C 6.325402 1.348316 4.080482 4.160335 3.809223 18 C 7.057915 2.369733 3.619763 5.046020 4.812069 19 C 6.720893 3.625833 2.370047 4.883944 4.843789 20 C 5.538643 4.057826 1.375836 3.754860 3.871376 21 C 2.803069 5.814507 2.846092 2.389762 2.693062 22 C 1.766827 6.665670 4.154550 2.853103 2.980805 23 C 1.678652 8.406915 6.564638 4.410249 4.357950 24 C 2.556950 8.548067 6.033680 4.880523 4.865600 25 C 3.983416 9.773842 7.039613 6.336667 6.296889 26 C 4.664210 10.840362 8.388158 7.274286 7.200639 27 C 6.039631 12.015708 9.403301 8.611857 8.530086 28 C 6.743860 12.227381 9.261395 9.103693 9.039012 29 C 6.300774 11.299144 8.063881 8.381277 8.345029 30 C 4.997101 10.044878 6.861744 7.002012 6.982357 31 C 8.165962 13.535680 10.506199 10.526648 10.454182 32 H 8.272213 5.374328 5.218125 5.589238 6.056398 33 H 5.035150 5.671495 5.464533 2.681571 3.335056 34 H 4.747777 2.553784 4.517453 2.435130 1.977294 35 H 8.051143 2.577818 4.533557 6.083590 5.787297 36 H 3.748379 6.101551 2.181017 3.367652 3.650556 37 H 2.409573 9.176742 7.628665 5.180617 5.083763 38 H 4.371179 10.867714 8.766473 7.112881 7.025193 39 H 6.721669 12.865246 10.424411 9.389960 9.291686 40 H 7.134291 11.659327 8.201103 9.013829 8.989880 41 H 4.953068 9.381386 5.927229 6.577723 6.590009 42 H 4.888575 6.214951 2.329383 3.293135 4.058866 43 H 3.913126 6.636855 3.885713 2.490190 3.439327 6 7 8 9 10 6 N 0.000000 7 N 2.258005 0.000000 8 N 2.183999 1.351394 0.000000 9 N 7.964933 6.875822 6.020307 0.000000 10 N 15.524321 14.281820 13.510640 7.582710 0.000000 11 C 1.357281 1.317046 2.077875 7.940905 15.439248 12 C 1.317631 2.204902 1.344113 6.787250 14.317790 13 C 3.585136 2.425480 1.438970 4.675059 12.100148 14 C 4.258155 3.348901 2.454913 3.765854 11.340363 15 C 4.257919 3.188229 2.854521 4.632704 12.028699 16 C 4.137505 3.714880 3.436554 5.573314 12.890394 17 C 4.755103 4.278936 4.389161 6.613762 13.684371 18 C 5.455510 4.463213 4.868760 6.853687 13.663296 19 C 5.522124 4.013427 4.463173 6.145690 12.893045 20 C 4.933880 3.323479 3.465952 5.035382 12.093542 21 C 5.697709 4.543491 3.748193 2.371039 9.902658 22 C 6.698350 5.793429 4.841200 1.339902 8.877943 23 C 8.460999 7.939860 6.815479 2.298286 7.751776 24 C 8.848868 7.973024 6.998016 1.333935 6.838069 25 C 10.268580 9.273344 8.358854 2.431346 5.370644 26 C 11.278258 10.444112 9.445893 3.705410 4.818492 27 C 12.592110 11.658887 10.709657 4.844331 3.498968 28 C 12.980667 11.829195 11.002572 5.044320 2.586963 29 C 12.120720 10.815077 10.091072 4.204592 3.500716 30 C 10.752883 9.498458 8.742648 2.823513 4.818594 31 C 14.382869 13.176716 12.383025 6.440761 1.158950 32 H 2.146049 2.093070 3.116368 8.864778 16.318999 33 H 2.146350 3.226704 2.126272 6.608462 14.054759 34 H 3.985912 4.118594 3.586498 5.779744 13.116575 35 H 6.248721 5.346528 5.866357 7.783402 14.346289 36 H 6.180515 4.671330 4.143462 2.546289 9.701371 37 H 9.195253 8.844847 7.665111 3.329982 7.685831 38 H 11.138377 10.512082 9.422685 4.060438 5.615746 39 H 13.397763 12.566303 11.566957 5.803697 3.480213 40 H 12.605574 11.151656 10.537369 4.841584 3.482301 41 H 10.143532 8.745213 8.097693 2.462343 5.634734 42 H 4.201943 2.490037 2.046606 4.752505 11.943373 43 H 4.000443 3.234306 2.078054 4.620977 11.884106 11 12 13 14 15 11 C 0.000000 12 C 2.086142 0.000000 13 C 3.457409 2.513671 0.000000 14 C 4.248044 3.198609 1.545853 0.000000 15 C 3.980682 3.592077 2.540644 1.556499 0.000000 16 C 4.079655 3.709700 3.553087 2.555293 1.394159 17 C 4.482154 4.662165 4.680240 3.817509 2.385233 18 C 4.844945 5.426251 5.061027 4.342827 2.786691 19 C 4.733438 5.329193 4.408462 3.852407 2.428220 20 C 4.276041 4.462049 3.140031 2.574975 1.390541 21 C 5.591063 4.605176 2.499590 1.471798 2.422945 22 C 6.772681 5.508247 3.569787 2.556672 3.604885 23 C 8.793846 7.197725 5.618538 4.709745 5.822216 24 C 8.972153 7.615506 5.676484 4.774010 5.742956 25 C 10.327912 9.040851 6.996525 6.141262 7.016338 26 C 11.447911 10.017826 8.108766 7.268903 8.217817 27 C 12.705771 11.337877 9.343890 8.526351 9.411779 28 C 12.950591 11.765090 9.605046 8.810097 9.565652 29 C 11.978119 10.952363 8.692613 7.912041 8.561592 30 C 10.639379 9.582383 7.353453 6.541963 7.234268 31 C 14.320045 13.172537 10.977095 10.203317 10.918222 32 H 1.077297 3.125734 4.440908 5.197785 4.724351 33 H 3.142698 1.075940 2.841385 3.310857 3.996852 34 H 4.280707 3.495691 3.790284 2.785866 2.174479 35 H 5.600368 6.361703 6.130070 5.424299 3.867828 36 H 5.840728 5.198314 2.904258 2.186421 2.665304 37 H 9.633379 7.926210 6.525946 5.653251 6.782077 38 H 11.434816 9.860200 8.145858 7.311022 8.350738 39 H 13.580062 12.127151 10.219617 9.409452 10.338392 40 H 12.354848 11.483810 9.146768 8.406737 8.935249 41 H 9.921505 9.028703 6.722717 5.934717 6.504008 42 H 3.739128 3.331423 1.083243 2.175700 2.844897 43 H 4.120220 2.786878 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428266 1.392224 0.000000 19 C 2.807617 2.396052 1.383431 0.000000 20 C 2.389809 2.709650 2.357395 1.365303 0.000000 21 C 3.547499 4.675418 4.972201 4.267788 2.988237 22 C 4.490476 5.660471 6.077424 5.482451 4.278960 23 C 6.425007 7.621308 8.215960 7.780252 6.638324 24 C 6.538233 7.625945 7.990078 7.385055 6.286127 25 C 7.842065 8.841926 9.087595 8.420146 7.399980 26 C 8.953551 9.990766 10.330718 9.733698 8.704067 27 C 10.177483 11.152463 11.402462 10.760254 9.787828 28 C 10.418472 11.292309 11.372602 10.634927 9.745421 29 C 9.486971 10.295870 10.261401 9.451579 8.605300 30 C 8.164802 9.030055 9.062620 8.272117 7.356777 31 C 11.776925 12.603287 12.623004 11.864895 11.028439 32 H 4.726041 4.843662 5.036908 5.002040 4.807870 33 H 4.037822 5.143547 6.065951 6.025682 5.069589 34 H 1.079244 2.126405 3.392105 3.885354 3.388150 35 H 3.385701 2.128511 1.085885 2.171845 3.362644 36 H 3.946844 4.854595 4.842154 3.898842 2.685421 37 H 7.280768 8.484272 9.157271 8.791658 7.663698 38 H 8.990006 10.095509 10.572952 10.066053 8.992855 39 H 11.052508 12.051973 12.362513 11.763394 10.779363 40 H 9.905866 10.617329 10.443662 9.568341 8.814498 41 H 7.506192 8.302388 8.221510 7.356855 6.481785 42 H 4.061875 5.006613 5.091732 4.186058 2.942899 43 H 4.396339 5.620243 6.098953 5.468187 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377550 0.000000 23 C 3.777662 2.415232 0.000000 24 C 3.517092 2.218653 1.402320 0.000000 25 C 4.793442 3.598253 2.550644 1.467681 0.000000 26 C 6.005942 4.716985 3.012093 2.500058 1.397130 27 C 7.201789 5.971804 4.393495 3.765628 2.413435 28 C 7.395177 6.315486 5.203904 4.251143 2.783682 29 C 6.455446 5.537162 4.959651 3.745868 2.413962 30 C 5.092574 4.156678 3.787965 2.470976 1.398072 31 C 8.773633 7.727966 6.606568 5.679133 4.211694 32 H 6.500874 7.732941 9.813674 9.941023 11.273560 33 H 4.635371 5.296016 6.678971 7.273675 8.722805 34 H 3.876860 4.596246 6.235723 6.578194 7.945111 35 H 6.007688 7.073530 9.162032 8.905047 9.943306 36 H 1.080683 2.083640 4.443437 3.855852 4.912979 37 H 4.820873 3.474499 1.077406 2.231320 2.933240 38 H 6.185412 4.828124 2.704233 2.736192 2.159334 39 H 8.133112 6.856771 5.044732 4.638770 3.393407 40 H 6.936314 6.178095 5.901977 4.611067 3.394607 41 H 4.464957 3.769816 4.060382 2.659520 2.142377 42 H 2.685522 3.869225 6.057956 5.875208 7.070084 43 H 2.815467 3.532839 5.242876 5.441823 6.763541 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403284 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784807 2.402544 1.381269 0.000000 31 C 3.707914 2.444913 1.428013 2.446598 3.707840 32 H 12.427271 13.666025 13.857746 12.839079 11.517002 33 H 9.586846 10.937159 11.481738 10.778556 9.407331 34 H 8.941307 10.219976 10.600922 9.782809 8.441415 35 H 11.182494 12.209827 12.128329 11.000742 9.855321 36 H 6.235414 7.305452 7.293819 6.205992 4.909325 37 H 2.874766 4.205059 5.250338 5.291339 4.305463 38 H 1.080172 2.124141 3.375692 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864617 40 H 3.865808 3.401311 2.151722 1.080002 2.141079 41 H 3.387307 3.864402 3.385473 2.139672 1.079671 42 H 8.266112 9.415768 9.528827 8.517083 7.231861 43 H 7.762929 9.016788 9.382276 8.580179 7.254603 31 32 33 34 35 31 C 0.000000 32 H 15.211229 0.000000 33 H 12.901358 4.154377 0.000000 34 H 11.985863 5.007230 3.573436 0.000000 35 H 13.336312 5.625418 7.022946 4.249138 0.000000 36 H 8.609969 6.650568 5.403065 4.510853 5.826360 37 H 6.580431 10.670710 7.302341 6.983005 10.088226 38 H 4.567049 12.447936 9.324292 8.848877 11.451983 39 H 2.665269 14.561051 11.660837 11.026864 13.170939 40 H 2.667107 13.162186 11.397444 10.301430 11.126055 41 H 4.583270 10.751562 8.964004 7.896560 9.000851 42 H 10.851847 4.578639 3.826866 4.526073 6.125473 43 H 10.758299 5.144901 2.779504 4.438201 7.174894 36 37 38 39 40 36 H 0.000000 37 H 5.517935 0.000000 38 H 6.586540 2.202229 0.000000 39 H 8.302552 4.645495 2.446386 0.000000 40 H 6.530055 6.312929 4.945856 4.291917 0.000000 41 H 4.103231 4.787361 4.288245 4.944225 2.472481 42 H 2.671317 7.027058 8.432024 10.343430 8.858534 43 H 3.373227 6.062533 7.711401 9.831954 9.115238 41 42 43 41 H 0.000000 42 H 6.498990 0.000000 43 H 6.746277 1.779694 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355056 0.0584402 0.0556476 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1992547268 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1640605274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000019 -0.000012 0.000012 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2841. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2537 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2841. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3171 986. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001823 -0.000001151 -0.000000887 2 9 -0.000001765 0.000002539 0.000001009 3 9 0.000001004 0.000000950 0.000000619 4 8 -0.000002533 0.000000037 -0.000000463 5 1 -0.000000707 0.000000607 0.000000032 6 7 -0.000002257 -0.000000617 0.000000133 7 7 -0.000003935 -0.000001368 -0.000001395 8 7 0.000000762 -0.000000565 0.000001030 9 7 0.000000438 -0.000000771 -0.000000119 10 7 0.000003266 -0.000000530 0.000001622 11 6 0.000000132 0.000000546 -0.000001450 12 6 -0.000004239 -0.000000700 -0.000002966 13 6 0.000000109 -0.000001112 -0.000001415 14 6 0.000000516 0.000000174 -0.000001006 15 6 -0.000001009 0.000000871 -0.000000430 16 6 -0.000000984 0.000001601 0.000000818 17 6 -0.000001866 0.000001227 -0.000000311 18 6 -0.000000070 0.000002747 0.000001308 19 6 0.000000833 0.000001065 0.000001478 20 6 -0.000001226 0.000000267 -0.000000802 21 6 -0.000000570 -0.000000569 0.000001652 22 6 0.000000299 0.000001215 0.000000041 23 6 0.000000270 0.000000738 0.000000091 24 6 0.000000341 -0.000001020 -0.000000930 25 6 0.000000964 -0.000000875 0.000000774 26 6 0.000001288 -0.000000626 -0.000000418 27 6 0.000001555 -0.000000979 0.000000691 28 6 0.000001967 -0.000000053 0.000001507 29 6 0.000002662 -0.000000147 0.000000523 30 6 0.000001981 -0.000000304 0.000000740 31 6 0.000004159 -0.000001182 -0.000000257 32 1 -0.000001746 -0.000000117 -0.000000708 33 1 -0.000002402 -0.000000346 -0.000001216 34 1 -0.000001573 0.000001407 0.000000364 35 1 -0.000000245 0.000002116 0.000001218 36 1 0.000000598 -0.000000518 -0.000000262 37 1 -0.000000502 -0.000000330 -0.000000625 38 1 0.000000417 -0.000000408 -0.000000065 39 1 0.000001589 -0.000000592 0.000000032 40 1 0.000003311 -0.000000611 0.000001017 41 1 0.000002110 -0.000000377 0.000000663 42 1 -0.000000014 -0.000001285 -0.000000645 43 1 -0.000001106 -0.000000955 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004239 RMS 0.000001334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001572 RMS 0.000000410 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.13D-10 DEPred=-3.98D-10 R= 5.36D-01 Trust test= 5.36D-01 RLast= 1.79D-04 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00097 0.00336 0.00496 0.00616 0.01097 Eigenvalues --- 0.01151 0.01401 0.01521 0.01613 0.01839 Eigenvalues --- 0.01857 0.01880 0.01928 0.02069 0.02118 Eigenvalues --- 0.02123 0.02164 0.02183 0.02188 0.02223 Eigenvalues --- 0.02225 0.02241 0.02253 0.02257 0.02267 Eigenvalues --- 0.02279 0.02354 0.02474 0.02491 0.02509 Eigenvalues --- 0.02612 0.03602 0.04628 0.05203 0.05474 Eigenvalues --- 0.05750 0.06135 0.06472 0.06951 0.07628 Eigenvalues --- 0.07911 0.08342 0.09143 0.11914 0.12746 Eigenvalues --- 0.15535 0.15870 0.15953 0.15983 0.16000 Eigenvalues --- 0.16003 0.16006 0.16031 0.16054 0.16106 Eigenvalues --- 0.16277 0.16809 0.19864 0.22048 0.22110 Eigenvalues --- 0.22927 0.23065 0.23410 0.23649 0.23810 Eigenvalues --- 0.23936 0.24109 0.24399 0.24906 0.25009 Eigenvalues --- 0.25101 0.25285 0.25856 0.26036 0.26583 Eigenvalues --- 0.28357 0.28783 0.32671 0.34024 0.34778 Eigenvalues --- 0.35042 0.35480 0.35632 0.35773 0.35816 Eigenvalues --- 0.35876 0.35930 0.35946 0.36087 0.36229 Eigenvalues --- 0.36331 0.36590 0.36732 0.38757 0.40465 Eigenvalues --- 0.41348 0.41505 0.42219 0.42513 0.42962 Eigenvalues --- 0.43898 0.45162 0.45903 0.46237 0.46800 Eigenvalues --- 0.46988 0.47231 0.47279 0.48794 0.49286 Eigenvalues --- 0.50502 0.52290 0.52426 0.52502 0.54216 Eigenvalues --- 0.54546 0.54974 0.56311 0.56719 0.57616 Eigenvalues --- 0.60655 0.67388 1.29046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.42616867D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.68623766D-04 Quartic linear search produced a step of -0.31700. Iteration 1 RMS(Cart)= 0.00006265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 -0.00000 0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59995 0.00000 0.00000 0.00000 0.00000 2.59995 R5 1.82356 -0.00000 -0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48886 -0.00000 0.00000 -0.00000 -0.00000 2.48886 R11 2.54001 0.00000 -0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 -0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 -0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 -0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 -0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05203 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 -0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 -0.00000 -0.00000 -0.00000 -0.00000 2.60319 R32 2.04220 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 -0.00000 0.00000 0.00000 2.77352 R36 2.64019 -0.00000 -0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 -0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 -0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 -0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 -0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91582 -0.00000 -0.00000 -0.00000 -0.00000 1.91582 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 -0.00000 0.00000 0.00000 2.25377 A8 1.95737 -0.00000 -0.00000 0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 -0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13913 -0.00000 -0.00000 -0.00000 -0.00000 2.13913 A15 1.93057 -0.00000 -0.00000 0.00000 -0.00000 1.93057 A16 1.87862 0.00000 -0.00000 -0.00000 -0.00000 1.87861 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88790 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 -0.00000 0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 -0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95728 -0.00000 -0.00000 -0.00000 -0.00000 1.95727 A24 1.91912 -0.00000 -0.00000 -0.00000 -0.00000 1.91911 A25 1.95181 0.00000 -0.00000 0.00000 0.00000 1.95181 A26 1.85434 0.00000 0.00000 0.00001 0.00001 1.85435 A27 2.09257 -0.00000 0.00000 -0.00001 -0.00000 2.09257 A28 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 -0.00000 0.00000 0.00000 2.06348 A30 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A31 2.13922 -0.00000 -0.00000 -0.00000 -0.00001 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 -0.00000 -0.00000 -0.00000 2.13100 A36 2.08329 0.00000 0.00000 0.00000 0.00000 2.08329 A37 2.05710 -0.00000 -0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 -0.00000 -0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 -0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 -0.00000 -0.00000 -0.00000 2.22661 A44 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 A45 2.01371 0.00000 -0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 -0.00000 -0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 -0.00000 0.00000 1.95247 A50 2.10040 -0.00000 -0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 -0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 -0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 -0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 -0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 0.00000 2.08319 A58 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 0.00000 0.00000 -0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 -0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 -0.00000 0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 -0.00000 0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 0.00000 2.09386 A69 2.10143 0.00000 -0.00000 0.00000 -0.00000 2.10143 A70 2.10447 0.00000 -0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 -0.00000 -0.00000 -0.00000 3.14175 A74 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D1 -0.00555 -0.00000 -0.00001 -0.00000 -0.00001 -0.00556 D2 3.08121 -0.00000 -0.00000 -0.00001 -0.00001 3.08120 D3 0.00174 0.00000 0.00001 0.00000 0.00001 0.00174 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84923 0.00000 -0.00001 -0.00002 -0.00003 -2.84926 D6 -0.76939 -0.00000 -0.00001 -0.00003 -0.00004 -0.76943 D7 1.31145 -0.00000 -0.00001 -0.00002 -0.00003 1.31143 D8 0.00329 -0.00000 -0.00000 -0.00000 -0.00000 0.00329 D9 3.13699 0.00000 0.00001 0.00000 0.00001 3.13700 D10 -0.01147 -0.00000 -0.00001 0.00000 -0.00001 -0.01148 D11 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01288 -0.00000 -0.00002 -0.00000 -0.00002 -0.01290 D13 -3.03987 -0.00000 -0.00001 -0.00000 -0.00002 -3.03989 D14 0.00593 0.00000 0.00001 0.00000 0.00001 0.00594 D15 -3.12791 0.00000 0.00001 -0.00000 0.00000 -3.12791 D16 0.01613 0.00000 0.00002 0.00000 0.00002 0.01615 D17 -3.12833 0.00000 0.00001 -0.00000 0.00001 -3.12833 D18 3.03063 0.00000 0.00002 0.00000 0.00002 3.03065 D19 -0.11383 -0.00000 0.00000 0.00000 0.00000 -0.11383 D20 1.75779 -0.00000 0.00000 0.00000 0.00001 1.75779 D21 -0.34987 -0.00000 0.00000 0.00001 0.00001 -0.34986 D22 -2.44236 -0.00000 0.00000 0.00000 0.00001 -2.44235 D23 -1.24463 0.00000 0.00001 0.00000 0.00001 -1.24462 D24 2.93090 0.00000 0.00001 0.00000 0.00001 2.93091 D25 0.83841 0.00000 0.00001 0.00000 0.00001 0.83842 D26 0.00795 0.00000 0.00000 0.00000 0.00001 0.00796 D27 -3.08140 0.00000 0.00000 0.00001 0.00001 -3.08139 D28 -0.00671 -0.00000 -0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13882 -0.00000 -0.00000 -0.00000 -0.00000 -3.13883 D30 1.21188 0.00000 -0.00000 -0.00001 -0.00002 1.21187 D31 -0.88956 0.00000 -0.00000 -0.00001 -0.00001 -0.88957 D32 -2.94523 -0.00000 -0.00001 -0.00002 -0.00002 -2.94525 D33 -2.99320 0.00000 -0.00000 -0.00002 -0.00002 -2.99322 D34 1.18854 0.00000 -0.00001 -0.00001 -0.00002 1.18853 D35 -0.86712 -0.00000 -0.00001 -0.00002 -0.00003 -0.86715 D36 -0.88892 0.00000 -0.00000 -0.00002 -0.00002 -0.88894 D37 -2.99036 0.00000 -0.00000 -0.00001 -0.00002 -2.99038 D38 1.23716 -0.00000 -0.00001 -0.00002 -0.00003 1.23713 D39 -0.06837 -0.00000 -0.00000 -0.00001 -0.00001 -0.06838 D40 -3.12271 -0.00000 -0.00001 0.00000 -0.00001 -3.12271 D41 1.95897 -0.00000 -0.00001 -0.00001 -0.00002 1.95895 D42 -1.09536 -0.00000 -0.00001 -0.00001 -0.00001 -1.09538 D43 -2.20904 0.00000 -0.00001 -0.00001 -0.00001 -2.20905 D44 1.01981 0.00000 -0.00001 0.00000 -0.00000 1.01981 D45 0.10232 -0.00000 0.00001 0.00001 0.00002 0.10234 D46 -3.02775 -0.00000 0.00000 0.00001 0.00002 -3.02773 D47 -1.94978 0.00000 0.00001 0.00002 0.00003 -1.94975 D48 1.20334 0.00000 0.00001 0.00002 0.00002 1.20336 D49 2.23935 -0.00000 0.00001 0.00001 0.00002 2.23937 D50 -0.89072 -0.00000 0.00001 0.00001 0.00002 -0.89070 D51 -3.08601 0.00000 -0.00000 0.00001 0.00001 -3.08600 D52 -0.00647 0.00000 0.00000 0.00001 0.00001 -0.00646 D53 -0.02867 0.00000 -0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 -0.00000 0.00000 3.05087 D55 0.04209 -0.00000 0.00000 -0.00002 -0.00001 0.04207 D56 3.13585 -0.00000 0.00000 -0.00002 -0.00002 3.13584 D57 -3.01366 -0.00000 0.00000 -0.00001 -0.00001 -3.01366 D58 0.08011 -0.00000 0.00000 -0.00001 -0.00001 0.08010 D59 3.13629 -0.00000 -0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 -0.00000 0.00001 0.00000 -0.05414 D61 0.05446 0.00000 -0.00001 0.00001 0.00000 0.05446 D62 -3.13598 0.00000 -0.00000 0.00001 0.00001 -3.13597 D63 -3.10134 -0.00000 0.00000 -0.00001 -0.00001 -3.10134 D64 0.08642 -0.00000 0.00000 -0.00001 -0.00001 0.08641 D65 0.08982 -0.00000 0.00000 -0.00001 -0.00001 0.08982 D66 -3.00560 -0.00000 0.00000 -0.00001 -0.00001 -3.00561 D67 -0.03928 0.00000 -0.00000 0.00000 0.00000 -0.03927 D68 3.05380 0.00000 0.00000 0.00001 0.00001 3.05381 D69 3.04715 0.00000 -0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 -0.00000 0.00001 0.00001 -0.04527 D71 0.08774 -0.00000 -0.00001 0.00000 -0.00001 0.08773 D72 -3.11316 -0.00000 -0.00001 -0.00001 -0.00001 -3.11317 D73 -3.06521 -0.00000 -0.00001 0.00000 -0.00001 -3.06521 D74 0.01708 -0.00000 -0.00000 -0.00000 -0.00001 0.01707 D75 0.00240 -0.00000 -0.00000 -0.00000 -0.00001 0.00240 D76 3.13396 -0.00000 -0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00001 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00001 -0.00075 D79 -3.08657 0.00000 -0.00000 0.00006 0.00006 -3.08651 D80 0.05607 0.00000 -0.00000 0.00006 0.00006 0.05613 D81 0.06563 0.00000 -0.00000 0.00006 0.00006 0.06568 D82 -3.07492 -0.00000 -0.00000 0.00006 0.00006 -3.07486 D83 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 -0.00000 -0.00000 0.00000 0.00000 0.00790 D85 0.00216 0.00000 -0.00000 0.00000 0.00000 0.00216 D86 -3.13475 0.00000 -0.00000 0.00001 0.00001 -3.13474 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 -0.00000 0.00000 0.00000 -3.14094 D93 3.13632 -0.00000 0.00000 -0.00001 -0.00001 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D102 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.298821D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234285 5.342317 7.762454 2 9 0 -0.198545 7.362760 1.421473 3 9 0 2.998668 10.100564 4.847679 4 8 0 2.761334 5.897943 5.089910 5 1 0 1.817826 5.707483 5.021249 6 7 0 4.873619 6.227588 1.527535 7 7 0 4.819778 8.234191 2.561570 8 7 0 4.705044 7.231187 3.459949 9 7 0 1.903784 7.715302 8.766793 10 7 0 -0.136990 9.173419 15.922674 11 6 0 4.922007 7.579979 1.423078 12 6 0 4.727328 6.046976 2.824504 13 6 0 4.442700 7.513019 4.846448 14 6 0 2.948278 7.290983 5.173655 15 6 0 2.060745 8.056274 4.149300 16 6 0 1.277392 7.345464 3.241123 17 6 0 0.552542 8.055232 2.301419 18 6 0 0.533908 9.447143 2.278499 19 6 0 1.343422 10.150894 3.152171 20 6 0 2.099706 9.442024 4.040759 21 6 0 2.594223 7.819436 6.500898 22 6 0 2.235012 7.103527 7.621649 23 6 0 1.793054 5.501511 9.374238 24 6 0 1.660231 6.846267 9.749057 25 6 0 1.277559 7.323457 11.083201 26 6 0 1.080187 6.438972 12.146546 27 6 0 0.716281 6.910694 13.393885 28 6 0 0.545634 8.283461 13.591500 29 6 0 0.742703 9.176962 12.534291 30 6 0 1.106031 8.695198 11.291794 31 6 0 0.168985 8.774639 14.878395 32 1 0 5.042523 8.095773 0.484995 33 1 0 4.637755 5.109134 3.344192 34 1 0 1.259815 6.266852 3.208653 35 1 0 -0.156489 9.934288 1.596452 36 1 0 2.603901 8.893408 6.620747 37 1 0 1.641136 4.627631 9.985840 38 1 0 1.212669 5.375377 12.012445 39 1 0 0.565169 6.224202 14.213592 40 1 0 0.609949 10.237104 12.692025 41 1 0 1.260029 9.375409 10.467605 42 1 0 4.721518 8.543480 5.030364 43 1 0 5.030297 6.848482 5.476397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085824 0.000000 3 F 5.632150 5.427397 0.000000 4 O 2.780107 4.935990 4.216281 0.000000 5 H 2.796603 4.445682 4.552327 0.964986 0.000000 6 N 6.828178 5.198723 5.434956 4.154627 4.670591 7 N 6.488213 5.219462 3.467865 4.010953 4.630982 8 N 5.308863 5.312051 3.615362 2.865714 3.618751 9 N 2.597881 7.648386 4.716747 4.190186 4.250627 10 N 9.321452 14.613935 11.547617 11.682372 11.604959 11 C 7.240074 5.125158 4.666956 4.576396 5.107741 12 C 5.576304 5.288101 4.849029 3.003233 3.661441 13 C 4.253485 5.770112 2.963211 2.344085 3.190687 14 C 3.317977 4.897603 2.828877 1.408020 1.951569 15 C 4.522230 3.609209 2.355112 2.456413 2.517166 16 C 5.036931 2.343036 3.624139 2.777663 2.478689 17 C 6.325431 1.348316 4.080484 4.160329 3.809245 18 C 7.057950 2.369734 3.619763 5.046016 4.812088 19 C 6.720919 3.625834 2.370046 4.883942 4.843801 20 C 5.538658 4.057827 1.375837 3.754861 3.871385 21 C 2.803069 5.814523 2.846095 2.389759 2.693046 22 C 1.766829 6.665703 4.154554 2.853095 2.980782 23 C 1.678652 8.406972 6.564642 4.410237 4.357929 24 C 2.556950 8.548127 6.033686 4.880512 4.865576 25 C 3.983415 9.773916 7.039622 6.336657 6.296866 26 C 4.664210 10.840468 8.388163 7.274276 7.200628 27 C 6.039632 12.015819 9.403308 8.611847 8.530073 28 C 6.743859 12.227471 9.261406 9.103684 9.038989 29 C 6.300773 11.299204 8.063896 8.381267 8.344996 30 C 4.997099 10.044927 6.861759 7.002002 6.982322 31 C 8.165960 13.535776 10.506210 10.526638 10.454159 32 H 8.272190 5.374299 5.218193 5.589232 6.056418 33 H 5.035086 5.671462 5.464564 2.681549 3.335048 34 H 4.747786 2.553789 4.517452 2.435114 1.977315 35 H 8.051185 2.577818 4.533557 6.083586 5.787317 36 H 3.748381 6.101560 2.181017 3.367649 3.650538 37 H 2.409574 9.176805 7.628669 5.180605 5.083745 38 H 4.371180 10.867838 8.766474 7.112871 7.025193 39 H 6.721670 12.865375 10.424415 9.389950 9.291680 40 H 7.134289 11.659369 8.201121 9.013819 8.989841 41 H 4.953065 9.381402 5.927249 6.577712 6.589963 42 H 4.888567 6.214920 2.329399 3.293134 4.058866 43 H 3.913090 6.636843 3.885723 2.490199 3.439333 6 7 8 9 10 6 N 0.000000 7 N 2.258005 0.000000 8 N 2.183999 1.351394 0.000000 9 N 7.964928 6.875832 6.020301 0.000000 10 N 15.524309 14.281834 13.510628 7.582710 0.000000 11 C 1.357281 1.317045 2.077876 7.940915 15.439261 12 C 1.317631 2.204902 1.344114 6.787232 14.317762 13 C 3.585137 2.425478 1.438970 4.675053 12.100135 14 C 4.258162 3.348902 2.454912 3.765854 11.340364 15 C 4.257935 3.188229 2.854522 4.632726 12.028732 16 C 4.137497 3.714852 3.436531 5.573345 12.890447 17 C 4.755091 4.278903 4.389136 6.613809 13.684457 18 C 5.455509 4.463190 4.868744 6.853744 13.663402 19 C 5.522143 4.013429 4.463174 6.145738 12.893130 20 C 4.933912 3.323500 3.465968 5.035411 12.093588 21 C 5.697716 4.543504 3.748197 2.371040 9.902659 22 C 6.698339 5.793429 4.841189 1.339901 8.877942 23 C 8.460958 7.939838 6.815444 2.298286 7.751774 24 C 8.848845 7.973020 6.997995 1.333935 6.838069 25 C 10.268561 9.273346 8.358836 2.431346 5.370643 26 C 11.278218 10.444095 9.445854 3.705409 4.818492 27 C 12.592075 11.658875 10.709623 4.844330 3.498967 28 C 12.980652 11.829204 11.002559 5.044320 2.586962 29 C 12.120724 10.815106 10.091079 4.204592 3.500716 30 C 10.752887 9.498487 8.742655 2.823514 4.818594 31 C 14.382855 13.176727 12.383012 6.440761 1.158950 32 H 2.146050 2.093069 3.116368 8.864797 16.319026 33 H 2.146349 3.226703 2.126272 6.608428 14.054708 34 H 3.985886 4.118553 3.586460 5.779760 13.116613 35 H 6.248709 5.346496 5.866335 7.783471 14.346426 36 H 6.180536 4.671359 4.143480 2.546294 9.701378 37 H 9.195202 8.844819 7.665069 3.329981 7.685826 38 H 11.138320 10.512045 9.422627 4.060437 5.615745 39 H 13.397716 12.566279 11.566911 5.803696 3.480212 40 H 12.605592 11.151701 10.537390 4.841584 3.482303 41 H 10.143553 8.745261 8.097720 2.462344 5.634735 42 H 4.201941 2.490032 2.046605 4.752516 11.943380 43 H 4.000446 3.234304 2.078056 4.620949 11.884060 11 12 13 14 15 11 C 0.000000 12 C 2.086142 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248052 3.198607 1.545854 0.000000 15 C 3.980699 3.592079 2.540641 1.556499 0.000000 16 C 4.079645 3.709677 3.553071 2.555289 1.394158 17 C 4.482140 4.662140 4.680224 3.817507 2.385234 18 C 4.844942 5.426236 5.061014 4.342826 2.786691 19 C 4.733460 5.329196 4.408456 3.852408 2.428219 20 C 4.276079 4.462066 3.140035 2.574977 1.390540 21 C 5.591080 4.605174 2.499593 1.471799 2.422955 22 C 6.772683 5.508225 3.569778 2.556671 3.604901 23 C 8.793822 7.197674 5.618511 4.709740 5.822237 24 C 8.972148 7.615471 5.676466 4.774007 5.742979 25 C 10.327912 9.040818 6.996509 6.141262 7.016366 26 C 11.447892 10.017773 8.108730 7.268899 8.217853 27 C 12.705758 11.337827 9.343858 8.526348 9.411817 28 C 12.950599 11.765060 9.605032 8.810098 9.565684 29 C 11.978146 10.952352 8.692618 7.912044 8.561615 30 C 10.639405 9.582373 7.353461 6.541966 7.234288 31 C 14.320055 13.172507 10.977080 10.203317 10.918255 32 H 1.077297 3.125734 4.440907 5.197795 4.724372 33 H 3.142698 1.075940 2.841388 3.310851 3.996851 34 H 4.280682 3.495650 3.790260 2.785855 2.174474 35 H 5.600353 6.361681 6.130054 5.424299 3.867828 36 H 5.840759 5.198325 2.904272 2.186421 2.665307 37 H 9.633346 7.926150 6.525916 5.653246 6.782099 38 H 11.434778 9.860129 8.145805 7.311015 8.350778 39 H 13.580037 12.127090 10.219574 9.409447 10.338434 40 H 12.354891 11.483813 9.146787 8.406742 8.935267 41 H 9.921548 9.028712 6.722745 5.934722 6.504018 42 H 3.739123 3.331424 1.083243 2.175698 2.844883 43 H 4.120219 2.786887 1.087987 2.149945 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396052 1.383431 0.000000 20 C 2.389808 2.709651 2.357395 1.365302 0.000000 21 C 3.547510 4.675435 4.972222 4.267807 2.988249 22 C 4.490498 5.660503 6.077463 5.482482 4.278979 23 C 6.425041 7.621360 8.216019 7.780298 6.638349 24 C 6.538269 7.626000 7.990144 7.385109 6.286157 25 C 7.842109 8.841993 9.087676 8.420212 7.400017 26 C 8.953612 9.990857 10.330821 9.733778 8.704110 27 C 10.177545 11.152559 11.402572 10.760339 9.787874 28 C 10.418522 11.292389 11.372699 10.635006 9.745464 29 C 9.487003 10.295926 10.261475 9.451644 8.605336 30 C 8.164829 9.030102 9.062684 8.272174 7.356810 31 C 11.776977 12.603372 12.623106 11.864978 11.028484 32 H 4.726036 4.843652 5.036910 5.002069 4.807912 33 H 4.037801 5.143524 6.065937 6.025682 5.069599 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385701 2.128510 1.085885 2.171846 3.362644 36 H 3.946848 4.854606 4.842170 3.898858 2.685429 37 H 7.280805 8.484327 9.157334 8.791706 7.663724 38 H 8.990079 10.095614 10.573066 10.066137 8.992900 39 H 11.052581 12.052082 12.362636 11.763486 10.779412 40 H 9.905888 10.617371 10.443723 9.568398 8.814530 41 H 7.506199 8.302409 8.221549 7.356895 6.481809 42 H 4.061851 5.006585 5.091704 4.186039 2.942890 43 H 4.396332 5.620233 6.098943 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793443 3.598253 2.550643 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251143 2.783682 29 C 6.455449 5.537162 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500894 7.732949 9.813657 9.941026 11.273571 33 H 4.635359 5.295982 6.678902 7.273622 8.722752 34 H 3.876860 4.596256 6.235746 6.578217 7.945140 35 H 6.007713 7.073577 9.162106 8.905129 9.943407 36 H 1.080683 2.083642 4.443439 3.855856 4.912986 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828123 2.704237 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936318 6.178094 5.901973 4.611066 3.394607 41 H 4.464963 3.769815 4.060376 2.659518 2.142376 42 H 2.685535 3.869230 6.057946 5.875209 7.070088 43 H 2.815459 3.532814 5.242827 5.441781 6.763497 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446598 3.707840 32 H 12.427263 13.666024 13.857767 12.839118 11.517038 33 H 9.586772 10.937089 11.481687 10.778524 9.407301 34 H 8.941355 10.220025 10.600956 9.782825 8.441427 35 H 11.182624 12.209966 12.128453 11.000837 9.855403 36 H 6.235416 7.305455 7.293826 6.206002 4.909336 37 H 2.874765 4.205057 5.250334 5.291332 4.305457 38 H 1.080171 2.124141 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151722 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266093 9.415753 9.528833 8.517111 7.231892 43 H 7.762857 9.016719 9.382231 8.580160 7.254589 31 32 33 34 35 31 C 0.000000 32 H 15.211252 0.000000 33 H 12.901305 4.154377 0.000000 34 H 11.985900 5.007209 3.573397 0.000000 35 H 13.336444 5.625406 7.022925 4.249141 0.000000 36 H 8.609975 6.650605 5.403065 4.510848 5.826381 37 H 6.580426 10.670684 7.302264 6.983031 10.088305 38 H 4.567048 12.447909 9.324201 8.848939 11.452126 39 H 2.665269 14.561038 11.660754 11.026923 13.171095 40 H 2.667108 13.162241 11.397425 10.301436 11.126135 41 H 4.583271 10.751615 8.963992 7.896551 9.000902 42 H 10.851853 4.578631 3.826869 4.526043 6.125443 43 H 10.758253 5.144898 2.779518 4.438186 7.174881 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586538 2.202235 0.000000 39 H 8.302553 4.645496 2.446386 0.000000 40 H 6.530068 6.312921 4.945856 4.291917 0.000000 41 H 4.103247 4.787353 4.288244 4.944225 2.472482 42 H 2.671342 7.027046 8.431984 10.343402 8.858578 43 H 3.373227 6.062480 7.711307 9.831870 9.115236 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746291 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355080 0.0584400 0.0556473 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1983809745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1631867678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000074 0.000045 -0.000029 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2003 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001042 -0.000000591 -0.000000302 2 9 -0.000001837 0.000002476 0.000000775 3 9 0.000000843 0.000000257 0.000000440 4 8 -0.000001883 0.000000052 -0.000000465 5 1 -0.000001265 0.000000598 -0.000000453 6 7 -0.000002829 -0.000000404 -0.000000734 7 7 -0.000001322 -0.000000923 -0.000001037 8 7 -0.000001094 -0.000000603 -0.000000118 9 7 0.000000691 -0.000000410 -0.000000026 10 7 0.000003659 -0.000000645 0.000001255 11 6 -0.000001380 0.000000263 -0.000001206 12 6 -0.000002103 -0.000000686 -0.000001672 13 6 -0.000000813 -0.000000867 -0.000001138 14 6 -0.000000262 -0.000000143 -0.000000311 15 6 -0.000000776 0.000000942 0.000000038 16 6 -0.000001231 0.000001338 0.000000414 17 6 -0.000001475 0.000001599 0.000000216 18 6 -0.000000316 0.000002172 0.000001128 19 6 0.000000422 0.000001373 0.000001049 20 6 -0.000000248 0.000000413 -0.000000005 21 6 -0.000000206 -0.000000171 0.000000340 22 6 -0.000000191 0.000000221 -0.000000111 23 6 -0.000000284 0.000000071 -0.000000316 24 6 0.000000528 -0.000000589 -0.000000166 25 6 0.000001091 -0.000000552 0.000000446 26 6 0.000001127 -0.000000613 -0.000000172 27 6 0.000001654 -0.000000794 0.000000466 28 6 0.000002422 -0.000000440 0.000000897 29 6 0.000002684 -0.000000255 0.000000633 30 6 0.000001996 -0.000000398 0.000000598 31 6 0.000003295 -0.000000823 0.000000629 32 1 -0.000001781 -0.000000145 -0.000000795 33 1 -0.000002381 -0.000000503 -0.000001240 34 1 -0.000001809 0.000001331 0.000000120 35 1 -0.000000415 0.000002325 0.000001200 36 1 0.000000709 -0.000000249 0.000000031 37 1 -0.000000611 -0.000000418 -0.000000550 38 1 0.000000392 -0.000000532 -0.000000124 39 1 0.000001578 -0.000000694 0.000000154 40 1 0.000003299 -0.000000471 0.000001061 41 1 0.000002106 -0.000000307 0.000000700 42 1 0.000000005 -0.000001026 -0.000000513 43 1 -0.000000947 -0.000001178 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003659 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000119 Search for a local minimum. Step number 25 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.43D-10 DEPred=-1.30D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.71D-04 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00106 0.00388 0.00523 0.00622 0.01083 Eigenvalues --- 0.01149 0.01402 0.01501 0.01610 0.01839 Eigenvalues --- 0.01867 0.01874 0.01927 0.02071 0.02118 Eigenvalues --- 0.02123 0.02161 0.02183 0.02188 0.02224 Eigenvalues --- 0.02225 0.02236 0.02253 0.02255 0.02259 Eigenvalues --- 0.02279 0.02365 0.02475 0.02493 0.02509 Eigenvalues --- 0.02611 0.03608 0.04659 0.05243 0.05471 Eigenvalues --- 0.05767 0.06245 0.06401 0.06973 0.07396 Eigenvalues --- 0.07925 0.08343 0.09156 0.11919 0.12751 Eigenvalues --- 0.15457 0.15783 0.15931 0.15978 0.15996 Eigenvalues --- 0.16003 0.16004 0.16025 0.16036 0.16094 Eigenvalues --- 0.16153 0.16521 0.19798 0.22027 0.22107 Eigenvalues --- 0.22918 0.23072 0.23442 0.23665 0.23754 Eigenvalues --- 0.23885 0.24125 0.24333 0.24891 0.24985 Eigenvalues --- 0.25090 0.25292 0.25860 0.25951 0.26413 Eigenvalues --- 0.28418 0.28844 0.32824 0.33912 0.34821 Eigenvalues --- 0.35106 0.35300 0.35483 0.35786 0.35819 Eigenvalues --- 0.35876 0.35923 0.35949 0.36073 0.36208 Eigenvalues --- 0.36328 0.36512 0.36763 0.37749 0.40348 Eigenvalues --- 0.41371 0.41415 0.42203 0.42673 0.42967 Eigenvalues --- 0.43858 0.45135 0.45682 0.46228 0.46616 Eigenvalues --- 0.46995 0.47225 0.47280 0.48706 0.49323 Eigenvalues --- 0.50492 0.52335 0.52481 0.52937 0.53376 Eigenvalues --- 0.54348 0.54692 0.55734 0.56726 0.57705 Eigenvalues --- 0.60680 0.67458 1.28910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.19394204D-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= 1.06133535D-03 Quartic linear search produced a step of -0.02156. Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 -0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59995 0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 -0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 -0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48886 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 -0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 0.00000 -0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 -0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 -0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 -0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 -0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 -0.00000 0.00000 0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 -0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 -0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 -0.00000 0.00000 0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 -0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 -0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 -0.00000 0.00000 0.00000 1.78500 A5 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 -0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 -0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 -0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 -0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 -0.00000 0.00000 0.00000 2.21950 A14 2.13913 -0.00000 0.00000 -0.00000 -0.00000 2.13913 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87861 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 -0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 -0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91912 A25 1.95181 0.00000 -0.00000 0.00001 0.00001 1.95182 A26 1.85435 -0.00000 -0.00000 -0.00001 -0.00001 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 -0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 -0.00000 0.00000 0.00000 2.06348 A30 2.06633 0.00000 -0.00000 0.00000 0.00000 2.06634 A31 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 0.00000 -0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 -0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 -0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08329 0.00000 -0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 0.00000 -0.00000 0.00000 0.00000 2.14181 A39 2.06126 -0.00000 -0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 0.00000 -0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04281 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0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 -0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 -0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 -0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 0.00000 3.08120 D3 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84926 0.00000 0.00000 0.00001 0.00001 -2.84925 D6 -0.76943 0.00000 0.00000 0.00001 0.00002 -0.76941 D7 1.31143 -0.00000 0.00000 0.00001 0.00001 1.31143 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 -0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 0.00000 -0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03989 0.00000 0.00000 0.00000 0.00000 -3.03989 D14 0.00594 0.00000 -0.00000 0.00000 0.00000 0.00594 D15 -3.12791 -0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 -0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 -0.00000 -0.00000 -0.00000 -3.12833 D18 3.03065 -0.00000 -0.00000 -0.00001 -0.00001 3.03064 D19 -0.11383 -0.00000 -0.00000 -0.00001 -0.00001 -0.11383 D20 1.75779 -0.00000 -0.00000 -0.00001 -0.00001 1.75778 D21 -0.34986 -0.00000 -0.00000 -0.00001 -0.00001 -0.34987 D22 -2.44235 -0.00000 -0.00000 -0.00001 -0.00001 -2.44237 D23 -1.24462 0.00000 -0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 -0.00000 -0.00000 -0.00001 2.93091 D25 0.83842 -0.00000 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-2.20904 D44 1.01981 0.00000 0.00000 0.00001 0.00001 1.01981 D45 0.10234 -0.00000 -0.00000 -0.00002 -0.00002 0.10232 D46 -3.02773 0.00000 -0.00000 -0.00001 -0.00001 -3.02774 D47 -1.94975 -0.00000 -0.00000 -0.00002 -0.00002 -1.94977 D48 1.20336 -0.00000 -0.00000 -0.00001 -0.00001 1.20335 D49 2.23937 -0.00000 -0.00000 -0.00002 -0.00002 2.23935 D50 -0.89070 -0.00000 -0.00000 -0.00001 -0.00001 -0.89072 D51 -3.08600 0.00000 -0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 -0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 0.00000 -0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 -0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 -0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 -0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 0.00000 -0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 -0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 -0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 -0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 0.00000 -0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 -0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 -0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 -0.00000 -0.00000 -0.04527 D71 0.08773 0.00000 0.00000 0.00001 0.00001 0.08774 D72 -3.11317 0.00000 0.00000 0.00001 0.00001 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01707 0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 -0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08651 -0.00000 -0.00000 -0.00001 -0.00001 -3.08652 D80 0.05613 -0.00000 -0.00000 -0.00001 -0.00001 0.05612 D81 0.06568 -0.00000 -0.00000 -0.00001 -0.00001 0.06567 D82 -3.07486 -0.00000 -0.00000 -0.00001 -0.00001 -3.07487 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 0.00000 -0.00000 0.00000 0.00000 0.00790 D85 0.00216 0.00000 -0.00000 0.00000 0.00000 0.00216 D86 -3.13474 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 -0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 -0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.582648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234298 5.342315 7.762457 2 9 0 -0.198569 7.362749 1.421520 3 9 0 2.998691 10.100563 4.847676 4 8 0 2.761363 5.897940 5.089915 5 1 0 1.817855 5.707478 5.021252 6 7 0 4.873595 6.227596 1.527512 7 7 0 4.819758 8.234197 2.561552 8 7 0 4.705049 7.231190 3.459932 9 7 0 1.903803 7.715301 8.766795 10 7 0 -0.137029 9.173426 15.922658 11 6 0 4.921973 7.579988 1.423057 12 6 0 4.727330 6.046981 2.824483 13 6 0 4.442723 7.513019 4.846435 14 6 0 2.948305 7.290980 5.173659 15 6 0 2.060758 8.056271 4.149315 16 6 0 1.277393 7.345459 3.241151 17 6 0 0.552531 8.055224 2.301454 18 6 0 0.533896 9.447136 2.278531 19 6 0 1.343422 10.150888 3.152191 20 6 0 2.099718 9.442021 4.040770 21 6 0 2.594257 7.819433 6.500904 22 6 0 2.235035 7.103525 7.621653 23 6 0 1.793058 5.501511 9.374237 24 6 0 1.660238 6.846267 9.749056 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080160 6.438973 12.146537 27 6 0 0.716243 6.910696 13.393873 28 6 0 0.545614 8.283465 13.591490 29 6 0 0.742711 9.176966 12.534286 30 6 0 1.106047 8.695201 11.291793 31 6 0 0.168955 8.774644 14.878382 32 1 0 5.042466 8.095785 0.484973 33 1 0 4.637774 5.109138 3.344171 34 1 0 1.259816 6.266846 3.208682 35 1 0 -0.156511 9.934278 1.596493 36 1 0 2.603943 8.893406 6.620753 37 1 0 1.641132 4.627631 9.985838 38 1 0 1.212626 5.375376 12.012435 39 1 0 0.565110 6.224203 14.213576 40 1 0 0.609970 10.237110 12.692022 41 1 0 1.260065 9.375412 10.467608 42 1 0 4.721544 8.543479 5.030352 43 1 0 5.030328 6.848480 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632154 5.427397 0.000000 4 O 2.780107 4.935988 4.216282 0.000000 5 H 2.796600 4.445668 4.552328 0.964985 0.000000 6 N 6.828188 5.198717 5.434944 4.154625 4.670577 7 N 6.488220 5.219454 3.467848 4.010948 4.630967 8 N 5.308878 5.312052 3.615355 2.865714 3.618744 9 N 2.597881 7.648355 4.716752 4.190186 4.250627 10 N 9.321452 14.613875 11.547621 11.682371 11.604956 11 C 7.240080 5.125148 4.666940 4.576392 5.107724 12 C 5.576320 5.288103 4.849023 3.003235 3.661434 13 C 4.253502 5.770114 2.963210 2.344085 3.190685 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456413 2.517162 16 C 5.036909 2.343036 3.624140 2.777662 2.478677 17 C 6.325407 1.348316 4.080485 4.160328 3.809234 18 C 7.057929 2.369734 3.619763 5.046015 4.812079 19 C 6.720906 3.625834 2.370046 4.883942 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814515 2.846100 2.389759 2.693051 22 C 1.766829 6.665679 4.154558 2.853095 2.980783 23 C 1.678652 8.406932 6.564646 4.410237 4.357926 24 C 2.556950 8.548087 6.033691 4.880512 4.865575 25 C 3.983415 9.773869 7.039627 6.336657 6.296864 26 C 4.664210 10.840411 8.388169 7.274275 7.200623 27 C 6.039632 12.015759 9.403313 8.611847 8.530068 28 C 6.743860 12.227416 9.261410 9.103683 9.038987 29 C 6.300773 11.299158 8.063898 8.381267 8.344996 30 C 4.997099 10.044886 6.861762 7.002001 6.982323 31 C 8.165961 13.535718 10.506213 10.526637 10.454156 32 H 8.272193 5.374282 5.218173 5.589226 6.056398 33 H 5.035108 5.671470 5.464563 2.681558 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977299 35 H 8.051161 2.577818 4.533557 6.083585 5.787308 36 H 3.748382 6.101557 2.181022 3.367649 3.650544 37 H 2.409573 9.176760 7.628673 5.180605 5.083740 38 H 4.371181 10.867779 8.766481 7.112872 7.025186 39 H 6.721670 12.865309 10.424421 9.389950 9.291673 40 H 7.134288 11.659327 8.201122 9.013818 8.989842 41 H 4.953064 9.381372 5.927250 6.577711 6.589967 42 H 4.888582 6.214925 2.329399 3.293134 4.058865 43 H 3.913117 6.636842 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351394 0.000000 9 N 7.964932 6.875834 6.020311 0.000000 10 N 15.524319 14.281843 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940916 15.439267 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585137 2.425478 1.438969 4.675068 12.100157 14 C 4.258158 3.348895 2.454910 3.765855 11.340365 15 C 4.257928 3.188218 2.854520 4.632712 12.028712 16 C 4.137493 3.714844 3.436532 5.573322 12.890410 17 C 4.755082 4.278892 4.389136 6.613783 13.684410 18 C 5.455497 4.463175 4.868741 6.853719 13.663354 19 C 5.522130 4.013412 4.463169 6.145721 12.893098 20 C 4.933901 3.323484 3.465963 5.035400 12.093570 21 C 5.697715 4.543499 3.748198 2.371040 9.902659 22 C 6.698343 5.793430 4.841198 1.339901 8.877942 23 C 8.460970 7.939847 6.815460 2.298286 7.751774 24 C 8.848853 7.973026 6.998009 1.333935 6.838069 25 C 10.268570 9.273353 8.358852 2.431347 5.370643 26 C 11.278233 10.444107 9.445875 3.705410 4.818492 27 C 12.592089 11.658888 10.709644 4.844330 3.498967 28 C 12.980662 11.829212 11.002575 5.044320 2.586962 29 C 12.120729 10.815108 10.091089 4.204592 3.500716 30 C 10.752891 9.498488 8.742665 2.823514 4.818594 31 C 14.382865 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864793 16.319026 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985884 4.118548 3.586463 5.779737 13.116576 35 H 6.248697 5.346482 5.866332 7.783443 14.346367 36 H 6.180531 4.671350 4.143477 2.546296 9.701380 37 H 9.195215 8.844829 7.665087 3.329981 7.685827 38 H 11.138338 10.512062 9.422653 4.060438 5.615745 39 H 13.397733 12.566295 11.566935 5.803696 3.480212 40 H 12.605593 11.151700 10.537396 4.841584 3.482303 41 H 10.143552 8.745256 8.097724 2.462343 5.634735 42 H 4.201942 2.490035 2.046605 4.752531 11.943404 43 H 4.000446 3.234307 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513674 0.000000 14 C 4.248047 3.198607 1.545853 0.000000 15 C 3.980688 3.592079 2.540641 1.556500 0.000000 16 C 4.079636 3.709680 3.553073 2.555289 1.394158 17 C 4.482126 4.662140 4.680226 3.817508 2.385234 18 C 4.844924 5.426233 5.061014 4.342826 2.786690 19 C 4.733441 5.329192 4.408456 3.852409 2.428219 20 C 4.276062 4.462062 3.140035 2.574978 1.390540 21 C 5.591076 4.605178 2.499598 1.471800 2.422950 22 C 6.772683 5.508236 3.569791 2.556672 3.604890 23 C 8.793830 7.197692 5.618531 4.709741 5.822223 24 C 8.972153 7.615486 5.676485 4.774008 5.742964 25 C 10.327918 9.040835 6.996529 6.141263 7.016349 26 C 11.447902 10.017794 8.108755 7.268901 8.217834 27 C 12.705768 11.337849 9.343883 8.526350 9.411797 28 C 12.950604 11.765077 9.605053 8.810099 9.565665 29 C 11.978146 10.952364 8.692634 7.912043 8.561598 30 C 10.639404 9.582384 7.353476 6.541966 7.234272 31 C 14.320061 13.172524 10.977102 10.203318 10.918235 32 H 1.077297 3.125735 4.440907 5.197788 4.724357 33 H 3.142698 1.075940 2.841388 3.310856 3.996857 34 H 4.280676 3.495655 3.790261 2.785854 2.174474 35 H 5.600336 6.361678 6.130055 5.424299 3.867827 36 H 5.840751 5.198324 2.904270 2.186420 2.665305 37 H 9.633355 7.926170 6.525936 5.653247 6.782084 38 H 11.434793 9.860155 8.145834 7.311018 8.350760 39 H 13.580050 12.127115 10.219602 9.409449 10.338413 40 H 12.354887 11.483822 9.146798 8.406740 8.935250 41 H 9.921543 9.028717 6.722753 5.934721 6.504004 42 H 3.739125 3.331425 1.083243 2.175698 2.844887 43 H 4.120221 2.786886 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675428 4.972217 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278971 23 C 6.425014 7.621327 8.215990 7.780279 6.638338 24 C 6.538241 7.625967 7.990114 7.385088 6.286145 25 C 7.842078 8.841956 9.087640 8.420188 7.400004 26 C 8.953576 9.990812 10.330779 9.733750 8.704095 27 C 10.177508 11.152511 11.402526 10.760309 9.787857 28 C 10.418487 11.292345 11.372656 10.634976 9.745447 29 C 9.486974 10.295889 10.261438 9.451618 8.605321 30 C 8.164802 9.030069 9.062651 8.272151 7.356797 31 C 11.776941 12.603326 12.623061 11.864947 11.028466 32 H 4.726022 4.843632 5.036884 5.002043 4.807891 33 H 4.037810 5.143530 6.065940 6.025684 5.069601 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128510 1.085885 2.171846 3.362644 36 H 3.946845 4.854605 4.842169 3.898858 2.685430 37 H 7.280776 8.484292 9.157302 8.791685 7.663712 38 H 8.990042 10.095567 10.573022 10.066109 8.992885 39 H 11.052541 12.052031 12.362587 11.763454 10.779395 40 H 9.905860 10.617337 10.443689 9.568373 8.814516 41 H 7.506177 8.302384 8.221523 7.356876 6.481798 42 H 4.061855 5.006590 5.091709 4.186043 2.942893 43 H 4.396332 5.620233 6.098943 5.468181 4.168440 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012093 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251144 2.783682 29 C 6.455449 5.537161 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500887 7.732946 9.813661 9.941027 11.273571 33 H 4.635367 5.295997 6.678927 7.273644 8.722775 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943365 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185409 4.828125 2.704237 2.736194 2.159334 39 H 8.133111 6.856770 5.044733 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464961 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869242 6.057965 5.875227 7.070109 43 H 2.815467 3.532836 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427268 13.666029 13.857767 12.839112 11.517033 33 H 9.586800 10.937116 11.481710 10.778542 9.407318 34 H 8.941318 10.219987 10.600922 9.782796 8.441400 35 H 11.182573 12.209910 12.128401 11.000792 9.855364 36 H 6.235419 7.305457 7.293827 6.206003 4.909337 37 H 2.874765 4.205058 5.250335 5.291333 4.305457 38 H 1.080171 2.124141 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266119 9.415779 9.528855 8.517127 7.231907 43 H 7.762899 9.016761 9.382268 8.580189 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211252 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985864 5.007200 3.573409 0.000000 35 H 13.336388 5.625380 7.022929 4.249140 0.000000 36 H 8.609977 6.650594 5.403068 4.510845 5.826380 37 H 6.580427 10.670689 7.302290 6.982999 10.088267 38 H 4.567048 12.447919 9.324233 8.848899 11.452073 39 H 2.665268 14.561046 11.660785 11.026882 13.171035 40 H 2.667108 13.162232 11.397439 10.301410 11.126094 41 H 4.583271 10.751605 8.964004 7.896530 9.000872 42 H 10.851875 4.578634 3.826868 4.526047 6.125449 43 H 10.758290 5.144901 2.779514 4.438185 7.174881 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586542 2.202235 0.000000 39 H 8.302556 4.645496 2.446386 0.000000 40 H 6.530067 6.312922 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432015 10.343432 8.858590 43 H 3.373228 6.062514 7.711354 9.831916 9.115260 41 42 43 41 H 0.000000 42 H 6.499054 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355080 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1992914553 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1640972291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000020 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 986. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000986 -0.000000247 -0.000000299 2 9 -0.000001847 0.000002467 0.000000627 3 9 0.000000764 0.000000025 0.000000409 4 8 -0.000001613 -0.000000006 -0.000000511 5 1 -0.000001455 0.000000611 -0.000000360 6 7 -0.000002516 -0.000000433 -0.000001065 7 7 -0.000001021 -0.000000622 -0.000000930 8 7 -0.000001101 -0.000000664 -0.000000796 9 7 0.000000779 -0.000000452 -0.000000304 10 7 0.000003756 -0.000000711 0.000001120 11 6 -0.000001741 0.000000087 -0.000000818 12 6 -0.000002190 -0.000000604 -0.000001230 13 6 -0.000000928 -0.000000750 -0.000000817 14 6 -0.000000853 0.000000080 0.000000151 15 6 -0.000000674 0.000000694 0.000000047 16 6 -0.000001176 0.000001446 0.000000231 17 6 -0.000001356 0.000001761 0.000000587 18 6 -0.000000650 0.000001456 0.000000813 19 6 0.000000355 0.000002236 0.000000902 20 6 0.000000173 0.000000059 0.000000527 21 6 -0.000000081 -0.000000376 -0.000000072 22 6 -0.000000034 0.000000200 -0.000000180 23 6 -0.000000278 -0.000000377 -0.000000617 24 6 0.000000424 -0.000000213 0.000000154 25 6 0.000001167 -0.000000399 0.000000300 26 6 0.000001054 -0.000000620 0.000000029 27 6 0.000001668 -0.000000468 0.000000443 28 6 0.000002534 -0.000000638 0.000000664 29 6 0.000002624 -0.000000441 0.000000847 30 6 0.000001988 -0.000000373 0.000000579 31 6 0.000003168 -0.000000727 0.000000756 32 1 -0.000001735 -0.000000177 -0.000000820 33 1 -0.000002449 -0.000000567 -0.000001270 34 1 -0.000001906 0.000001347 0.000000053 35 1 -0.000000438 0.000002466 0.000001156 36 1 0.000000662 -0.000000283 0.000000110 37 1 -0.000000626 -0.000000467 -0.000000444 38 1 0.000000432 -0.000000617 -0.000000170 39 1 0.000001606 -0.000000726 0.000000176 40 1 0.000003283 -0.000000451 0.000001055 41 1 0.000002087 -0.000000286 0.000000678 42 1 -0.000000023 -0.000001005 -0.000000580 43 1 -0.000000848 -0.000001231 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003756 RMS 0.000001142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000610 RMS 0.000000099 Search for a local minimum. Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 DE= -3.18D-11 DEPred=-1.58D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 6.20D-05 DXMaxT set to 1.51D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00099 0.00349 0.00518 0.00616 0.01087 Eigenvalues --- 0.01156 0.01391 0.01479 0.01626 0.01791 Eigenvalues --- 0.01839 0.01876 0.01942 0.02065 0.02118 Eigenvalues --- 0.02125 0.02159 0.02183 0.02188 0.02221 Eigenvalues --- 0.02226 0.02226 0.02248 0.02254 0.02259 Eigenvalues --- 0.02281 0.02360 0.02476 0.02491 0.02508 Eigenvalues --- 0.02630 0.03613 0.04665 0.05307 0.05446 Eigenvalues --- 0.05717 0.06214 0.06521 0.06954 0.07571 Eigenvalues --- 0.07938 0.08343 0.09171 0.12053 0.12749 Eigenvalues --- 0.15124 0.15735 0.15902 0.15959 0.15988 Eigenvalues --- 0.16004 0.16004 0.16011 0.16036 0.16097 Eigenvalues --- 0.16153 0.16457 0.19736 0.22006 0.22138 Eigenvalues --- 0.22982 0.23138 0.23335 0.23633 0.23747 Eigenvalues --- 0.23892 0.24142 0.24407 0.24880 0.25024 Eigenvalues --- 0.25075 0.25299 0.25818 0.25874 0.26444 Eigenvalues --- 0.28417 0.28820 0.32745 0.33750 0.34786 Eigenvalues --- 0.34895 0.35478 0.35628 0.35787 0.35867 Eigenvalues --- 0.35880 0.35925 0.35944 0.36059 0.36173 Eigenvalues --- 0.36335 0.36495 0.36760 0.38579 0.40271 Eigenvalues --- 0.41297 0.41388 0.42207 0.42710 0.42963 Eigenvalues --- 0.44060 0.45203 0.45479 0.46211 0.46531 Eigenvalues --- 0.46975 0.47237 0.47275 0.48903 0.49349 Eigenvalues --- 0.50479 0.52295 0.52484 0.52854 0.53283 Eigenvalues --- 0.54434 0.54876 0.56614 0.57095 0.58289 Eigenvalues --- 0.60701 0.67313 1.28849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.00180073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.93416239D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33883 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78501 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13913 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91912 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95181 A26 1.85435 0.00000 0.00000 0.00001 0.00001 1.85435 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13921 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 -0.00000 -0.00000 2.07901 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00001 -0.00001 3.08119 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84925 0.00000 0.00000 0.00000 0.00000 -2.84925 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76942 D7 1.31143 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01291 D13 -3.03989 0.00000 0.00000 0.00000 0.00000 -3.03989 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11383 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34987 -0.00000 0.00000 0.00000 0.00000 -0.34987 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83842 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00001 0.00001 -3.08138 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 -0.00000 -0.00000 1.21186 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00001 -0.00001 -2.94525 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00001 -0.00001 -0.86715 D36 -0.88893 0.00000 0.00000 -0.00001 -0.00001 -0.88894 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99038 D38 1.23714 0.00000 0.00000 -0.00001 -0.00001 1.23713 D39 -0.06838 0.00000 0.00000 -0.00001 -0.00001 -0.06839 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 -0.00001 -0.00001 1.95894 D42 -1.09537 -0.00000 0.00000 -0.00001 -0.00001 -1.09538 D43 -2.20904 -0.00000 0.00000 -0.00001 -0.00001 -2.20906 D44 1.01981 -0.00000 0.00000 -0.00001 -0.00001 1.01981 D45 0.10232 0.00000 0.00000 0.00002 0.00002 0.10234 D46 -3.02774 -0.00000 0.00000 0.00001 0.00001 -3.02774 D47 -1.94977 0.00000 0.00000 0.00002 0.00002 -1.94975 D48 1.20335 0.00000 0.00000 0.00001 0.00001 1.20336 D49 2.23935 0.00000 0.00000 0.00002 0.00002 2.23937 D50 -0.89072 0.00000 0.00000 0.00001 0.00001 -0.89071 D51 -3.08599 0.00000 0.00000 0.00001 0.00001 -3.08599 D52 -0.00646 0.00000 0.00000 0.00001 0.00001 -0.00645 D53 -0.02867 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00001 -0.00001 0.04206 D56 3.13583 -0.00000 0.00000 -0.00001 -0.00001 3.13582 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05413 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00001 -0.00001 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08981 D66 -3.00561 -0.00000 0.00000 -0.00001 -0.00001 -3.00562 D67 -0.03927 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00001 0.00001 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00001 -0.00001 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00001 -0.00001 -3.11317 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00001 -0.00001 0.01707 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00001 0.00001 -3.13230 D78 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D79 -3.08652 0.00000 0.00000 0.00008 0.00008 -3.08644 D80 0.05612 0.00000 0.00000 0.00008 0.00008 0.05619 D81 0.06567 0.00000 0.00000 0.00008 0.00008 0.06575 D82 -3.07487 0.00000 0.00000 0.00008 0.00008 -3.07480 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D84 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13473 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00201 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00001 -0.00001 3.13630 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.596624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234257 5.342319 7.762450 2 9 0 -0.198514 7.362787 1.421446 3 9 0 2.998678 10.100570 4.847690 4 8 0 2.761314 5.897948 5.089912 5 1 0 1.817806 5.707496 5.021237 6 7 0 4.873597 6.227567 1.527541 7 7 0 4.819770 8.234172 2.561572 8 7 0 4.705038 7.231170 3.459954 9 7 0 1.903772 7.715304 8.766795 10 7 0 -0.136972 9.173409 15.922687 11 6 0 4.921993 7.579958 1.423081 12 6 0 4.727312 6.046958 2.824510 13 6 0 4.442696 7.513008 4.846452 14 6 0 2.948270 7.290986 5.173658 15 6 0 2.060748 8.056287 4.149299 16 6 0 1.277401 7.345482 3.241115 17 6 0 0.552569 8.055254 2.301400 18 6 0 0.533949 9.447166 2.278476 19 6 0 1.343457 10.150912 3.152159 20 6 0 2.099721 9.442036 4.040758 21 6 0 2.594216 7.819439 6.500902 22 6 0 2.234994 7.103530 7.621649 23 6 0 1.793034 5.501513 9.374236 24 6 0 1.660218 6.846269 9.749058 25 6 0 1.277553 7.323456 11.083205 26 6 0 1.080259 6.438976 12.146568 27 6 0 0.716359 6.910695 13.393909 28 6 0 0.545640 8.283456 13.591508 29 6 0 0.742631 9.176952 12.534281 30 6 0 1.105954 8.695190 11.291782 31 6 0 0.168999 8.774631 14.878406 32 1 0 5.042506 8.095750 0.484996 33 1 0 4.637739 5.109118 3.344200 34 1 0 1.259818 6.266870 3.208645 35 1 0 -0.156431 9.934314 1.596415 36 1 0 2.603905 8.893411 6.620752 37 1 0 1.641110 4.627633 9.985837 38 1 0 1.212803 5.375386 12.012480 39 1 0 0.565309 6.224207 14.213631 40 1 0 0.609822 10.237089 12.692003 41 1 0 1.259892 9.375398 10.467578 42 1 0 4.721523 8.543466 5.030368 43 1 0 5.030285 6.848466 5.476402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085831 0.000000 3 F 5.632151 5.427398 0.000000 4 O 2.780104 4.935987 4.216283 0.000000 5 H 2.796612 4.445675 4.552327 0.964985 0.000000 6 N 6.828168 5.198682 5.434967 4.154621 4.670573 7 N 6.488207 5.219423 3.467875 4.010946 4.630965 8 N 5.308860 5.312030 3.615374 2.865712 3.618743 9 N 2.597881 7.648400 4.716746 4.190183 4.250634 10 N 9.321451 14.613971 11.547618 11.682369 11.604970 11 C 7.240066 5.125110 4.666966 4.576389 5.107722 12 C 5.576298 5.288077 4.849042 3.003231 3.661430 13 C 4.253485 5.770100 2.963219 2.344085 3.190685 14 C 3.317976 4.897601 2.828879 1.408020 1.951569 15 C 4.522232 3.609209 2.355113 2.456414 2.517164 16 C 5.036934 2.343037 3.624140 2.777661 2.478683 17 C 6.325438 1.348316 4.080485 4.160327 3.809239 18 C 7.057959 2.369734 3.619763 5.046015 4.812084 19 C 6.720929 3.625836 2.370046 4.883944 4.843801 20 C 5.538662 4.057827 1.375838 3.754862 3.871383 21 C 2.803069 5.814529 2.846096 2.389758 2.693051 22 C 1.766830 6.665710 4.154553 2.853092 2.980788 23 C 1.678652 8.406989 6.564641 4.410233 4.357940 24 C 2.556950 8.548145 6.033685 4.880509 4.865586 25 C 3.983415 9.773940 7.039622 6.336654 6.296876 26 C 4.664209 10.840522 8.388159 7.274273 7.200651 27 C 6.039631 12.015875 9.403305 8.611845 8.530094 28 C 6.743859 12.227502 9.261407 9.103681 9.039000 29 C 6.300772 11.299206 8.063900 8.381264 8.344996 30 C 4.997098 10.044922 6.861765 7.001998 6.982319 31 C 8.165959 13.535810 10.506211 10.526634 10.454170 32 H 8.272181 5.374241 5.218202 5.589223 6.056396 33 H 5.035081 5.671451 5.464577 2.681554 3.335046 34 H 4.747786 2.553790 4.517451 2.435109 1.977306 35 H 8.051199 2.577817 4.533557 6.083585 5.787314 36 H 3.748382 6.101569 2.181015 3.367647 3.650541 37 H 2.409574 9.176823 7.628669 5.180603 5.083756 38 H 4.371180 10.867915 8.766466 7.112870 7.025226 39 H 6.721669 12.865449 10.424410 9.389948 9.291708 40 H 7.134287 11.659351 8.201129 9.013815 8.989833 41 H 4.953062 9.381368 5.927259 6.577707 6.589947 42 H 4.888569 6.214908 2.329408 3.293134 4.058865 43 H 3.913089 6.636832 3.885729 2.490199 3.439333 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964925 6.875832 6.020302 0.000000 10 N 15.524305 14.281837 13.510628 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439262 12 C 1.317630 2.204901 1.344114 6.787231 14.317759 13 C 3.585137 2.425477 1.438969 4.675056 12.100136 14 C 4.258159 3.348896 2.454912 3.765854 11.340365 15 C 4.257928 3.188216 2.854519 4.632729 12.028741 16 C 4.137475 3.714825 3.436517 5.573351 12.890463 17 C 4.755059 4.278868 4.389119 6.613822 13.684488 18 C 5.455480 4.463155 4.868727 6.853761 13.663440 19 C 5.522129 4.013407 4.463167 6.145753 12.893160 20 C 4.933909 3.323491 3.465968 5.035417 12.093602 21 C 5.697715 4.543503 3.748199 2.371039 9.902659 22 C 6.698335 5.793427 4.841189 1.339901 8.877943 23 C 8.460948 7.939833 6.815439 2.298286 7.751772 24 C 8.848838 7.973017 6.997992 1.333934 6.838069 25 C 10.268555 9.273345 8.358835 2.431347 5.370642 26 C 11.278202 10.444080 9.445837 3.705408 4.818491 27 C 12.592061 11.658864 10.709609 4.844330 3.498967 28 C 12.980647 11.829206 11.002558 5.044321 2.586962 29 C 12.120729 10.815120 10.091092 4.204594 3.500716 30 C 10.752893 9.498502 8.742670 2.823517 4.818594 31 C 14.382851 13.176729 12.383012 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864794 16.319027 33 H 2.146348 3.226702 2.126272 6.608428 14.054703 34 H 3.985857 4.118524 3.586443 5.779764 13.116626 35 H 6.248672 5.346455 5.866314 7.783494 14.346478 36 H 6.180536 4.671359 4.143482 2.546296 9.701382 37 H 9.195191 8.844813 7.665064 3.329980 7.685821 38 H 11.138294 10.512019 9.422597 4.060434 5.615745 39 H 13.397695 12.566259 11.566888 5.803695 3.480211 40 H 12.605605 11.151725 10.537413 4.841587 3.482303 41 H 10.143568 8.745288 8.097749 2.462348 5.634735 42 H 4.201942 2.490034 2.046605 4.752522 11.943384 43 H 4.000447 3.234306 2.078055 4.620950 11.884056 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513674 0.000000 14 C 4.248048 3.198608 1.545854 0.000000 15 C 3.980688 3.592079 2.540639 1.556499 0.000000 16 C 4.079617 3.709664 3.553063 2.555288 1.394157 17 C 4.482100 4.662122 4.680214 3.817507 2.385233 18 C 4.844904 5.426219 5.061004 4.342825 2.786690 19 C 4.733438 5.329190 4.408452 3.852410 2.428220 20 C 4.276071 4.462067 3.140035 2.574978 1.390540 21 C 5.591079 4.605176 2.499597 1.471800 2.422957 22 C 6.772680 5.508224 3.569781 2.556670 3.604902 23 C 8.793815 7.197667 5.618509 4.709738 5.822242 24 C 8.972144 7.615466 5.676466 4.774006 5.742984 25 C 10.327910 9.040815 6.996510 6.141262 7.016372 26 C 11.447879 10.017756 8.108712 7.268897 8.217868 27 C 12.705747 11.337812 9.343842 8.526346 9.411831 28 C 12.950598 11.765057 9.605032 8.810098 9.565692 29 C 11.978156 10.952360 8.692635 7.912047 8.561614 30 C 10.639415 9.582383 7.353481 6.541969 7.234285 31 C 14.320055 13.172503 10.977080 10.203318 10.918263 32 H 1.077296 3.125735 4.440907 5.197789 4.724357 33 H 3.142698 1.075940 2.841388 3.310856 3.996857 34 H 4.280650 3.495631 3.790248 2.785850 2.174473 35 H 5.600306 6.361658 6.130043 5.424299 3.867827 36 H 5.840760 5.198327 2.904273 2.186420 2.665309 37 H 9.633338 7.926143 6.525914 5.653246 6.782104 38 H 11.434754 9.860101 8.145772 7.311010 8.350800 39 H 13.580019 12.127067 10.219548 9.409444 10.338454 40 H 12.354909 11.483830 9.146814 8.406746 8.935260 41 H 9.921569 9.028733 6.722782 5.934727 6.504005 42 H 3.739125 3.331425 1.083243 2.175699 2.844881 43 H 4.120221 2.786887 1.087987 2.149945 3.469608 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807618 2.396055 1.383432 0.000000 20 C 2.389807 2.709651 2.357394 1.365302 0.000000 21 C 3.547513 4.675441 4.972231 4.267816 2.988253 22 C 4.490501 5.660511 6.077473 5.482492 4.278983 23 C 6.425050 7.621375 8.216038 7.780313 6.638355 24 C 6.538278 7.626017 7.990165 7.385126 6.286164 25 C 7.842121 8.842015 9.087703 8.420234 7.400027 26 C 8.953642 9.990903 10.330871 9.733814 8.704127 27 C 10.177575 11.152605 11.402623 10.760377 9.787891 28 C 10.418537 11.292416 11.372733 10.635033 9.745477 29 C 9.487001 10.295930 10.261486 9.451656 8.605341 30 C 8.164823 9.030101 9.062689 8.272182 7.356813 31 C 11.776993 12.603401 12.623143 11.865007 11.028497 32 H 4.726003 4.843604 5.036862 5.002041 4.807900 33 H 4.037799 5.143517 6.065931 6.025684 5.069606 34 H 1.079244 2.126409 3.392106 3.885354 3.388146 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946852 4.854615 4.842181 3.898868 2.685435 37 H 7.280814 8.484343 9.157353 8.791722 7.663731 38 H 8.990122 10.095676 10.573130 10.066182 8.992921 39 H 11.052621 12.052142 12.362701 11.763532 10.779434 40 H 9.905874 10.617359 10.443720 9.568400 8.814531 41 H 7.506173 8.302383 8.221529 7.356886 6.481804 42 H 4.061843 5.006575 5.091695 4.186034 2.942890 43 H 4.396325 5.620224 6.098935 5.468177 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377548 0.000000 23 C 3.777660 2.415232 0.000000 24 C 3.517090 2.218652 1.402319 0.000000 25 C 4.793443 3.598254 2.550641 1.467682 0.000000 26 C 6.005937 4.716984 3.012094 2.500059 1.397129 27 C 7.201785 5.971802 4.393495 3.765629 2.413434 28 C 7.395179 6.315486 5.203901 4.251143 2.783682 29 C 6.455452 5.537163 4.959645 3.745867 2.413962 30 C 5.092582 4.156680 3.787959 2.470975 1.398072 31 C 8.773634 7.727965 6.606564 5.679132 4.211693 32 H 6.500892 7.732945 9.813649 9.941021 11.273568 33 H 4.635363 5.295982 6.678895 7.273618 8.722748 34 H 3.876860 4.596257 6.235752 6.578223 7.945148 35 H 6.007724 7.073592 9.162130 8.905157 9.943444 36 H 1.080682 2.083642 4.443439 3.855857 4.912988 37 H 4.820872 3.474500 1.077406 2.231316 2.933232 38 H 6.185401 4.828121 2.704239 2.736194 2.159333 39 H 8.133106 6.856769 5.044734 4.638771 3.393406 40 H 6.936323 6.178096 5.901970 4.611065 3.394607 41 H 4.464969 3.769817 4.060372 2.659516 2.142376 42 H 2.685540 3.869235 6.057946 5.875211 7.070091 43 H 2.815461 3.532817 5.242822 5.441777 6.763494 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427250 13.666014 13.857766 12.839127 11.517047 33 H 9.586754 10.937072 11.481682 10.778530 9.407309 34 H 8.941383 10.220052 10.600968 9.782819 8.441417 35 H 11.182688 12.210033 12.128499 11.000855 9.855414 36 H 6.235414 7.305453 7.293829 6.206010 4.909345 37 H 2.874765 4.205055 5.250329 5.291326 4.305450 38 H 1.080172 2.124141 3.375694 3.865908 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266074 9.415737 9.528837 8.517135 7.231920 43 H 7.762828 9.016693 9.382227 8.580179 7.254613 31 32 33 34 35 31 C 0.000000 32 H 15.211253 0.000000 33 H 12.901300 4.154378 0.000000 34 H 11.985912 5.007174 3.573390 0.000000 35 H 13.336494 5.625346 7.022915 4.249141 0.000000 36 H 8.609979 6.650604 5.403068 4.510849 5.826396 37 H 6.580421 10.670675 7.302257 6.983038 10.088331 38 H 4.567048 12.447887 9.324171 8.848981 11.452207 39 H 2.665268 14.561022 11.660730 11.026961 13.171178 40 H 2.667108 13.162258 11.397439 10.301418 11.126135 41 H 4.583271 10.751633 8.964012 7.896522 9.000883 42 H 10.851856 4.578633 3.826869 4.526033 6.125433 43 H 10.758248 5.144901 2.779516 4.438176 7.174872 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586532 2.202241 0.000000 39 H 8.302550 4.645496 2.446387 0.000000 40 H 6.530079 6.312914 4.945856 4.291917 0.000000 41 H 4.103262 4.787345 4.288243 4.944224 2.472482 42 H 2.671346 7.027046 8.431948 10.343374 8.858617 43 H 3.373226 6.062476 7.711255 9.831829 9.115271 41 42 43 41 H 0.000000 42 H 6.499097 0.000000 43 H 6.746339 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355102 0.0584399 0.0556472 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1988213032 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1636270624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000088 0.000050 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2849 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2858 2042. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000886 -0.000000308 -0.000000410 2 9 -0.000001807 0.000002514 0.000000698 3 9 0.000000712 -0.000000199 0.000000299 4 8 -0.000001359 -0.000000124 -0.000000644 5 1 -0.000001779 0.000000563 -0.000000332 6 7 -0.000002451 -0.000000363 -0.000001429 7 7 -0.000000734 -0.000000473 -0.000000604 8 7 -0.000001478 -0.000000749 -0.000001187 9 7 0.000000702 -0.000000030 0.000000037 10 7 0.000003794 -0.000000735 0.000001028 11 6 -0.000001987 -0.000000216 -0.000000820 12 6 -0.000001959 -0.000000317 -0.000000768 13 6 -0.000000933 -0.000000760 -0.000000729 14 6 -0.000000659 0.000000052 -0.000000185 15 6 -0.000000502 0.000000637 0.000000295 16 6 -0.000001404 0.000001201 -0.000000024 17 6 -0.000001252 0.000002013 0.000000609 18 6 -0.000000332 0.000002086 0.000001132 19 6 0.000000077 0.000000720 0.000000692 20 6 0.000000155 0.000001116 0.000000408 21 6 0.000000192 -0.000000026 -0.000000797 22 6 -0.000000208 -0.000000509 0.000000394 23 6 -0.000000352 -0.000000385 -0.000000565 24 6 0.000000519 -0.000000455 0.000000399 25 6 0.000001198 -0.000000297 0.000000079 26 6 0.000001048 -0.000000624 0.000000076 27 6 0.000001664 -0.000000575 0.000000318 28 6 0.000002612 -0.000000701 0.000000507 29 6 0.000002691 -0.000000407 0.000000831 30 6 0.000002003 -0.000000426 0.000000524 31 6 0.000003011 -0.000000591 0.000001068 32 1 -0.000001784 -0.000000190 -0.000000836 33 1 -0.000002497 -0.000000601 -0.000001305 34 1 -0.000001961 0.000001249 0.000000027 35 1 -0.000000456 0.000002422 0.000001287 36 1 0.000000570 0.000000073 0.000000224 37 1 -0.000000684 -0.000000398 -0.000000510 38 1 0.000000367 -0.000000621 -0.000000194 39 1 0.000001558 -0.000000771 0.000000210 40 1 0.000003295 -0.000000387 0.000001072 41 1 0.000002119 -0.000000256 0.000000711 42 1 -0.000000013 -0.000000875 -0.000000546 43 1 -0.000000808 -0.000001280 -0.000001040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003794 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000101 Search for a local minimum. Step number 27 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 27 DE= 4.05D-11 DEPred=-2.60D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.68D-04 DXMaxT set to 7.57D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00371 0.00498 0.00607 0.01036 Eigenvalues --- 0.01150 0.01376 0.01489 0.01618 0.01838 Eigenvalues --- 0.01857 0.01886 0.01943 0.02078 0.02118 Eigenvalues --- 0.02124 0.02172 0.02183 0.02190 0.02214 Eigenvalues --- 0.02225 0.02228 0.02247 0.02254 0.02260 Eigenvalues --- 0.02280 0.02378 0.02476 0.02490 0.02507 Eigenvalues --- 0.02621 0.03612 0.04660 0.05299 0.05472 Eigenvalues --- 0.05817 0.06223 0.06386 0.07016 0.07364 Eigenvalues --- 0.07927 0.08343 0.09148 0.11897 0.12755 Eigenvalues --- 0.14917 0.15679 0.15877 0.15966 0.15988 Eigenvalues --- 0.16004 0.16004 0.16011 0.16037 0.16092 Eigenvalues --- 0.16117 0.16459 0.19783 0.22023 0.22310 Eigenvalues --- 0.22921 0.23095 0.23271 0.23621 0.23682 Eigenvalues --- 0.23861 0.24145 0.24309 0.24888 0.24992 Eigenvalues --- 0.25093 0.25316 0.25799 0.25877 0.26382 Eigenvalues --- 0.28425 0.28890 0.32588 0.33558 0.34812 Eigenvalues --- 0.34910 0.35422 0.35490 0.35781 0.35839 Eigenvalues --- 0.35877 0.35925 0.35955 0.36073 0.36200 Eigenvalues --- 0.36332 0.36472 0.36764 0.37865 0.40335 Eigenvalues --- 0.41288 0.41632 0.42201 0.42435 0.42964 Eigenvalues --- 0.43931 0.45212 0.45449 0.46232 0.46527 Eigenvalues --- 0.46971 0.47259 0.47278 0.48788 0.49402 Eigenvalues --- 0.50526 0.52317 0.52471 0.52909 0.53102 Eigenvalues --- 0.54346 0.54995 0.56330 0.56751 0.57749 Eigenvalues --- 0.60506 0.67418 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.26225836D-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: 0.38388 0.61612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33883 0.00000 -0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 -0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 -0.00000 0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 -0.00000 0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 -0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 0.00000 -0.00000 2.92124 R19 2.04703 0.00000 -0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 0.00000 2.62774 R25 2.61317 0.00000 -0.00000 0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 0.00000 2.63092 R28 2.61431 -0.00000 -0.00000 0.00000 -0.00000 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 -0.00000 0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 -0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 -0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 -0.00000 0.00000 -0.00000 2.61220 R39 2.04123 0.00000 -0.00000 0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 R42 2.64215 0.00000 -0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 0.00000 2.04091 R46 2.04028 -0.00000 -0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 0.00000 1.55289 A2 1.90638 0.00000 -0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 -0.00000 -0.00000 -0.00000 1.78881 A4 1.78501 -0.00000 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3.13629 0.00000 -0.00000 -0.00000 -0.00000 3.13629 D60 -0.05413 -0.00000 -0.00000 0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 -0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08981 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00562 0.00000 0.00001 -0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 -0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 -0.00000 0.00000 -0.00000 3.05381 D69 3.04715 0.00000 -0.00000 0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 0.00000 0.08774 D72 -3.11317 0.00000 0.00001 -0.00000 0.00001 -3.11316 D73 -3.06521 -0.00000 -0.00000 -0.00000 -0.00000 -3.06521 D74 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D75 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 -0.00000 0.00000 0.00000 3.13396 D77 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D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 -0.00000 0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.246270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234280 5.342316 7.762455 2 9 0 -0.198538 7.362764 1.421478 3 9 0 2.998678 10.100565 4.847686 4 8 0 2.761340 5.897943 5.089913 5 1 0 1.817833 5.707483 5.021241 6 7 0 4.873598 6.227586 1.527527 7 7 0 4.819763 8.234189 2.561563 8 7 0 4.705044 7.231184 3.459944 9 7 0 1.903787 7.715301 8.766795 10 7 0 -0.136997 9.173420 15.922672 11 6 0 4.921982 7.579977 1.423070 12 6 0 4.727324 6.046973 2.824498 13 6 0 4.442708 7.513015 4.846444 14 6 0 2.948287 7.290982 5.173658 15 6 0 2.060752 8.056276 4.149306 16 6 0 1.277398 7.345467 3.241131 17 6 0 0.552550 8.055236 2.301425 18 6 0 0.533920 9.447148 2.278504 19 6 0 1.343434 10.150898 3.152177 20 6 0 2.099715 9.442026 4.040765 21 6 0 2.594234 7.819434 6.500903 22 6 0 2.235014 7.103526 7.621651 23 6 0 1.793048 5.501511 9.374237 24 6 0 1.660229 6.846267 9.749057 25 6 0 1.277556 7.323457 11.083201 26 6 0 1.080199 6.438974 12.146550 27 6 0 0.716291 6.910696 13.393888 28 6 0 0.545629 8.283462 13.591499 29 6 0 0.742683 9.176961 12.534285 30 6 0 1.106012 8.695196 11.291789 31 6 0 0.168979 8.774640 14.878394 32 1 0 5.042484 8.095772 0.484986 33 1 0 4.637762 5.109131 3.344187 34 1 0 1.259820 6.266855 3.208660 35 1 0 -0.156475 9.934292 1.596455 36 1 0 2.603919 8.893406 6.620752 37 1 0 1.641124 4.627631 9.985839 38 1 0 1.212695 5.375379 12.012454 39 1 0 0.565192 6.224205 14.213599 40 1 0 0.609917 10.237102 12.692016 41 1 0 1.259998 9.375406 10.467597 42 1 0 4.721530 8.543475 5.030362 43 1 0 5.030306 6.848475 5.476389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085817 0.000000 3 F 5.632150 5.427397 0.000000 4 O 2.780107 4.935990 4.216282 0.000000 5 H 2.796610 4.445672 4.552327 0.964985 0.000000 6 N 6.828179 5.198696 5.434955 4.154623 4.670572 7 N 6.488214 5.219437 3.467862 4.010948 4.630965 8 N 5.308870 5.312040 3.615364 2.865714 3.618742 9 N 2.597881 7.648380 4.716745 4.190185 4.250635 10 N 9.321452 14.613928 11.547614 11.682371 11.604968 11 C 7.240074 5.125125 4.666953 4.576390 5.107720 12 C 5.576310 5.288089 4.849032 3.003233 3.661430 13 C 4.253494 5.770107 2.963214 2.344085 3.190685 14 C 3.317978 4.897602 2.828878 1.408020 1.951570 15 C 4.522227 3.609209 2.355113 2.456414 2.517163 16 C 5.036925 2.343036 3.624140 2.777662 2.478680 17 C 6.325425 1.348316 4.080485 4.160329 3.809237 18 C 7.057945 2.369734 3.619763 5.046016 4.812081 19 C 6.720918 3.625836 2.370046 4.883944 4.843799 20 C 5.538656 4.057827 1.375838 3.754862 3.871382 21 C 2.803069 5.814523 2.846095 2.389759 2.693053 22 C 1.766830 6.665697 4.154553 2.853094 2.980790 23 C 1.678652 8.406964 6.564641 4.410236 4.357937 24 C 2.556950 8.548120 6.033684 4.880512 4.865585 25 C 3.983415 9.773909 7.039620 6.336656 6.296875 26 C 4.664210 10.840467 8.388160 7.274275 7.200640 27 C 6.039632 12.015818 9.403305 8.611847 8.530085 28 C 6.743859 12.227463 9.261403 9.103683 9.038998 29 C 6.300773 11.299190 8.063893 8.381266 8.345002 30 C 4.997099 10.044912 6.861758 7.002001 6.982328 31 C 8.165960 13.535768 10.506207 10.526637 10.454168 32 H 8.272188 5.374256 5.218188 5.589224 6.056394 33 H 5.035096 5.671461 5.464569 2.681555 3.335046 34 H 4.747778 2.553790 4.517451 2.435113 1.977303 35 H 8.051181 2.577817 4.533557 6.083586 5.787311 36 H 3.748382 6.101563 2.181016 3.367648 3.650544 37 H 2.409573 9.176796 7.628668 5.180605 5.083752 38 H 4.371180 10.867844 8.766471 7.112872 7.025208 39 H 6.721670 12.865378 10.424411 9.389950 9.291693 40 H 7.134288 11.659350 8.201119 9.013818 8.989845 41 H 4.953064 9.381382 5.927248 6.577710 6.589965 42 H 4.888575 6.214917 2.329403 3.293134 4.058866 43 H 3.913103 6.636837 3.885725 2.490197 3.439332 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964927 6.875831 6.020305 0.000000 10 N 15.524310 14.281837 13.510634 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439261 12 C 1.317630 2.204901 1.344114 6.787236 14.317768 13 C 3.585137 2.425478 1.438969 4.675060 12.100143 14 C 4.258157 3.348896 2.454911 3.765854 11.340364 15 C 4.257926 3.188217 2.854519 4.632721 12.028726 16 C 4.137481 3.714834 3.436524 5.573339 12.890439 17 C 4.755069 4.278879 4.389127 6.613804 13.684451 18 C 5.455488 4.463166 4.868735 6.853739 13.663396 19 C 5.522130 4.013411 4.463169 6.145735 12.893126 20 C 4.933904 3.323487 3.465965 5.035407 12.093584 21 C 5.697714 4.543500 3.748198 2.371039 9.902658 22 C 6.698338 5.793428 4.841193 1.339901 8.877942 23 C 8.460959 7.939840 6.815450 2.298286 7.751773 24 C 8.848845 7.973020 6.998000 1.333935 6.838069 25 C 10.268562 9.273348 8.358842 2.431347 5.370643 26 C 11.278218 10.444094 9.445857 3.705409 4.818491 27 C 12.592076 11.658876 10.709627 4.844330 3.498967 28 C 12.980653 11.829207 11.002565 5.044321 2.586962 29 C 12.120726 10.815109 10.091087 4.204593 3.500716 30 C 10.752889 9.498491 8.742664 2.823515 4.818594 31 C 14.382856 13.176729 12.383018 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864792 16.319023 33 H 2.146349 3.226702 2.126272 6.608435 14.054717 34 H 3.985868 4.118535 3.586453 5.779754 13.116605 35 H 6.248685 5.346469 5.866324 7.783468 14.346421 36 H 6.180532 4.671353 4.143479 2.546295 9.701379 37 H 9.195204 8.844821 7.665076 3.329980 7.685825 38 H 11.138319 10.512043 9.422629 4.060437 5.615745 39 H 13.397716 12.566278 11.566913 5.803696 3.480211 40 H 12.605595 11.151706 10.537399 4.841585 3.482303 41 H 10.143556 8.745266 8.097730 2.462345 5.634735 42 H 4.201942 2.490035 2.046605 4.752523 11.943389 43 H 4.000446 3.234306 2.078055 4.620961 11.884074 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248047 3.198607 1.545854 0.000000 15 C 3.980686 3.592078 2.540640 1.556499 0.000000 16 C 4.079624 3.709671 3.553068 2.555289 1.394158 17 C 4.482111 4.662131 4.680220 3.817507 2.385234 18 C 4.844913 5.426227 5.061009 4.342826 2.786690 19 C 4.733440 5.329192 4.408454 3.852409 2.428220 20 C 4.276066 4.462064 3.140035 2.574978 1.390540 21 C 5.591076 4.605176 2.499596 1.471799 2.422953 22 C 6.772681 5.508229 3.569785 2.556671 3.604896 23 C 8.793822 7.197680 5.618519 4.709740 5.822233 24 C 8.972147 7.615476 5.676474 4.774007 5.742974 25 C 10.327913 9.040824 6.996518 6.141262 7.016361 26 C 11.447891 10.017777 8.108735 7.268899 8.217850 27 C 12.705757 11.337832 9.343863 8.526348 9.411813 28 C 12.950599 11.765066 9.605040 8.810098 9.565679 29 C 11.978147 10.952359 8.692629 7.912044 8.561607 30 C 10.639406 9.582381 7.353473 6.541966 7.234280 31 C 14.320055 13.172513 10.977088 10.203317 10.918249 32 H 1.077297 3.125735 4.440907 5.197788 4.724356 33 H 3.142698 1.075940 2.841387 3.310855 3.996857 34 H 4.280660 3.495642 3.790255 2.785853 2.174474 35 H 5.600320 6.361669 6.130049 5.424299 3.867827 36 H 5.840754 5.198324 2.904271 2.186420 2.665307 37 H 9.633347 7.926157 6.525924 5.653246 6.782095 38 H 11.434776 9.860131 8.145806 7.311015 8.350778 39 H 13.580035 12.127093 10.219577 9.409447 10.338432 40 H 12.354892 11.483821 9.146799 8.406742 8.935257 41 H 9.921550 9.028720 6.722760 5.934723 6.504007 42 H 3.739126 3.331425 1.083243 2.175699 2.844884 43 H 4.120221 2.786886 1.087987 2.149945 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709651 2.357394 1.365302 0.000000 21 C 3.547508 4.675435 4.972223 4.267809 2.988249 22 C 4.490493 5.660498 6.077459 5.482480 4.278976 23 C 6.425034 7.621353 8.216014 7.780295 6.638346 24 C 6.538262 7.625994 7.990139 7.385105 6.286153 25 C 7.842102 8.841987 9.087670 8.420209 7.400013 26 C 8.953609 9.990856 10.330821 9.733777 8.704108 27 C 10.177542 11.152557 11.402571 10.760338 9.787871 28 C 10.418514 11.292383 11.372693 10.635001 9.745459 29 C 9.486992 10.295914 10.261464 9.451636 8.605329 30 C 8.164818 9.030090 9.062672 8.272166 7.356804 31 C 11.776970 12.603365 12.623100 11.864973 11.028479 32 H 4.726010 4.843615 5.036872 5.002042 4.807895 33 H 4.037805 5.143524 6.065937 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885354 3.388146 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946849 4.854609 4.842173 3.898861 2.685431 37 H 7.280798 8.484320 9.157328 8.791703 7.663721 38 H 8.990080 10.095618 10.573070 10.066140 8.992900 39 H 11.052580 12.052084 12.362638 11.763487 10.779411 40 H 9.905873 10.617355 10.443708 9.568386 8.814522 41 H 7.506183 8.302391 8.221532 7.356883 6.481801 42 H 4.061850 5.006583 5.091702 4.186039 2.942892 43 H 4.396328 5.620229 6.098939 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777660 2.415232 0.000000 24 C 3.517091 2.218652 1.402319 0.000000 25 C 4.793443 3.598253 2.550642 1.467681 0.000000 26 C 6.005939 4.716984 3.012094 2.500059 1.397129 27 C 7.201786 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156679 3.787961 2.470975 1.398072 31 C 8.773633 7.727965 6.606565 5.679132 4.211693 32 H 6.500888 7.732945 9.813655 9.941023 11.273568 33 H 4.635364 5.295989 6.678912 7.273631 8.722761 34 H 3.876858 4.596250 6.235738 6.578210 7.945132 35 H 6.007715 7.073574 9.162101 8.905124 9.943403 36 H 1.080682 2.083642 4.443439 3.855856 4.912987 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185406 4.828123 2.704238 2.736194 2.159334 39 H 8.133108 6.856770 5.044734 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769816 4.060375 2.659517 2.142376 42 H 2.685538 3.869237 6.057954 5.875217 7.070097 43 H 2.815464 3.532826 5.242840 5.441794 6.763511 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427259 13.666021 13.857764 12.839116 11.517037 33 H 9.586779 10.937096 11.481695 10.778534 9.407311 34 H 8.941352 10.220022 10.600949 9.782814 8.441415 35 H 11.182626 12.209967 12.128449 11.000826 9.855392 36 H 6.235416 7.305454 7.293827 6.206004 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266097 9.415757 9.528842 8.517124 7.231906 43 H 7.762866 9.016728 9.382245 8.580178 7.254608 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901314 4.154378 0.000000 34 H 11.985892 5.007184 3.573400 0.000000 35 H 13.336439 5.625362 7.022924 4.249140 0.000000 36 H 8.609976 6.650597 5.403067 4.510848 5.826387 37 H 6.580425 10.670682 7.302275 6.983023 10.088299 38 H 4.567048 12.447905 9.324206 8.848940 11.452133 39 H 2.665268 14.561035 11.660760 11.026922 13.171100 40 H 2.667108 13.162240 11.397435 10.301422 11.126120 41 H 4.583271 10.751614 8.964004 7.896535 9.000884 42 H 10.851861 4.578635 3.826868 4.526040 6.125441 43 H 10.758267 5.144901 2.779513 4.438181 7.174877 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586537 2.202237 0.000000 39 H 8.302552 4.645497 2.446386 0.000000 40 H 6.530070 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787350 4.288244 4.944224 2.472482 42 H 2.671342 7.027054 8.431984 10.343404 8.858594 43 H 3.373227 6.062494 7.711310 9.831877 9.115257 41 42 43 41 H 0.000000 42 H 6.499065 0.000000 43 H 6.746315 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355091 0.0584400 0.0556473 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1990982412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1639040064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2154 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3436 1157. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000941 -0.000000332 -0.000000527 2 9 -0.000001829 0.000002545 0.000000769 3 9 0.000000759 0.000000002 0.000000317 4 8 -0.000001441 0.000000059 -0.000000565 5 1 -0.000001684 0.000000604 -0.000000294 6 7 -0.000002473 -0.000000364 -0.000001118 7 7 -0.000001031 -0.000000495 -0.000000727 8 7 -0.000001246 -0.000000608 -0.000000825 9 7 0.000000647 -0.000000234 0.000000168 10 7 0.000003728 -0.000000726 0.000001070 11 6 -0.000001777 -0.000000232 -0.000000848 12 6 -0.000002149 -0.000000504 -0.000001237 13 6 -0.000000725 -0.000000802 -0.000000849 14 6 -0.000000592 -0.000000110 -0.000000355 15 6 -0.000000655 0.000000756 0.000000113 16 6 -0.000001358 0.000001233 0.000000158 17 6 -0.000001243 0.000001929 0.000000550 18 6 -0.000000344 0.000002057 0.000001058 19 6 0.000000174 0.000000860 0.000000788 20 6 -0.000000014 0.000000867 0.000000318 21 6 0.000000040 -0.000000119 -0.000000260 22 6 -0.000000115 -0.000000212 0.000000063 23 6 -0.000000381 -0.000000253 -0.000000299 24 6 0.000000494 -0.000000479 0.000000057 25 6 0.000001195 -0.000000445 0.000000195 26 6 0.000001058 -0.000000551 0.000000034 27 6 0.000001698 -0.000000683 0.000000299 28 6 0.000002506 -0.000000595 0.000000643 29 6 0.000002666 -0.000000418 0.000000746 30 6 0.000002003 -0.000000412 0.000000568 31 6 0.000003159 -0.000000625 0.000000992 32 1 -0.000001775 -0.000000169 -0.000000806 33 1 -0.000002471 -0.000000569 -0.000001319 34 1 -0.000001897 0.000001287 0.000000020 35 1 -0.000000401 0.000002402 0.000001273 36 1 0.000000616 -0.000000068 0.000000152 37 1 -0.000000638 -0.000000362 -0.000000512 38 1 0.000000405 -0.000000589 -0.000000178 39 1 0.000001570 -0.000000737 0.000000222 40 1 0.000003281 -0.000000408 0.000001083 41 1 0.000002107 -0.000000284 0.000000685 42 1 -0.000000071 -0.000000953 -0.000000582 43 1 -0.000000856 -0.000001263 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003728 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000044 Search for a local minimum. Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 28 DE= -4.55D-12 DEPred=-3.25D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.04D-04 DXMaxT set to 7.57D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00359 0.00513 0.00605 0.01037 Eigenvalues --- 0.01152 0.01376 0.01498 0.01616 0.01839 Eigenvalues --- 0.01870 0.01885 0.01964 0.02085 0.02119 Eigenvalues --- 0.02124 0.02173 0.02183 0.02188 0.02210 Eigenvalues --- 0.02225 0.02227 0.02247 0.02254 0.02260 Eigenvalues --- 0.02281 0.02380 0.02477 0.02494 0.02509 Eigenvalues --- 0.02623 0.03614 0.04663 0.05305 0.05475 Eigenvalues --- 0.05825 0.06239 0.06416 0.07045 0.07381 Eigenvalues --- 0.07901 0.08343 0.09146 0.11908 0.12756 Eigenvalues --- 0.14714 0.15693 0.15881 0.15959 0.15989 Eigenvalues --- 0.16004 0.16006 0.16012 0.16037 0.16091 Eigenvalues --- 0.16114 0.16490 0.19704 0.21998 0.22172 Eigenvalues --- 0.22917 0.23083 0.23197 0.23643 0.23710 Eigenvalues --- 0.23875 0.24145 0.24342 0.24900 0.24992 Eigenvalues --- 0.25096 0.25326 0.25815 0.25886 0.26370 Eigenvalues --- 0.28383 0.28859 0.32570 0.33669 0.34775 Eigenvalues --- 0.34911 0.35484 0.35498 0.35789 0.35833 Eigenvalues --- 0.35877 0.35920 0.35950 0.36086 0.36231 Eigenvalues --- 0.36333 0.36488 0.36779 0.38527 0.40374 Eigenvalues --- 0.41347 0.41483 0.42192 0.42367 0.42968 Eigenvalues --- 0.43945 0.45212 0.45552 0.46256 0.46511 Eigenvalues --- 0.46949 0.47244 0.47282 0.48849 0.49421 Eigenvalues --- 0.50701 0.52255 0.52469 0.52789 0.53326 Eigenvalues --- 0.54341 0.55104 0.56494 0.56785 0.57797 Eigenvalues --- 0.60460 0.67481 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.83407138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10928241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95181 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03989 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34987 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 -0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 0.00001 0.00001 0.08774 D72 -3.11316 0.00000 0.00000 0.00001 0.00001 -3.11316 D73 -3.06521 -0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01707 0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00001 -0.00001 -3.08650 D80 0.05615 -0.00000 0.00000 -0.00001 -0.00001 0.05613 D81 0.06570 -0.00000 0.00000 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0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.434385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234293 5.342315 7.762457 2 9 0 -0.198560 7.362758 1.421512 3 9 0 2.998694 10.100562 4.847681 4 8 0 2.761360 5.897940 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873588 6.227591 1.527514 7 7 0 4.819754 8.234193 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921965 7.579983 1.423057 12 6 0 4.727327 6.046977 2.824485 13 6 0 4.442723 7.513016 4.846436 14 6 0 2.948304 7.290980 5.173659 15 6 0 2.060759 8.056273 4.149315 16 6 0 1.277395 7.345463 3.241148 17 6 0 0.552538 8.055230 2.301449 18 6 0 0.533907 9.447142 2.278528 19 6 0 1.343430 10.150893 3.152191 20 6 0 2.099722 9.442023 4.040771 21 6 0 2.594255 7.819432 6.500905 22 6 0 2.235031 7.103525 7.621653 23 6 0 1.793054 5.501511 9.374237 24 6 0 1.660236 6.846267 9.749057 25 6 0 1.277556 7.323457 11.083199 26 6 0 1.080176 6.438974 12.146542 27 6 0 0.716261 6.910697 13.393878 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742693 9.176965 12.534283 30 6 0 1.106029 8.695199 11.291789 31 6 0 0.168958 8.774644 14.878384 32 1 0 5.042455 8.095779 0.484972 33 1 0 4.637774 5.109134 3.344175 34 1 0 1.259817 6.266851 3.208678 35 1 0 -0.156497 9.934286 1.596487 36 1 0 2.603944 8.893405 6.620754 37 1 0 1.641126 4.627630 9.985838 38 1 0 1.212657 5.375378 12.012444 39 1 0 0.565143 6.224206 14.213585 40 1 0 0.609940 10.237107 12.692016 41 1 0 1.260032 9.375409 10.467601 42 1 0 4.721545 8.543476 5.030353 43 1 0 5.030326 6.848476 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198704 5.434947 4.154621 4.670568 7 N 6.488219 5.219441 3.467850 4.010946 4.630961 8 N 5.308878 5.312047 3.615357 2.865714 3.618741 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547617 11.682371 11.604961 11 C 7.240078 5.125130 4.666941 4.576388 5.107715 12 C 5.576319 5.288098 4.849026 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809233 18 C 7.057932 2.369734 3.619763 5.046016 4.812079 19 C 6.720909 3.625835 2.370046 4.883944 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865579 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039632 12.015774 9.403309 8.611847 8.530075 28 C 6.743859 12.227424 9.261406 9.103683 9.038992 29 C 6.300773 11.299158 8.063896 8.381267 8.344999 30 C 4.997099 10.044885 6.861760 7.002001 6.982325 31 C 8.165960 13.535726 10.506210 10.526637 10.454161 32 H 8.272190 5.374260 5.218175 5.589221 6.056388 33 H 5.035108 5.671471 5.464565 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435113 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371181 10.867799 8.766477 7.112872 7.025196 39 H 6.721670 12.865328 10.424416 9.389950 9.291682 40 H 7.134288 11.659323 8.201120 9.013818 8.989843 41 H 4.953064 9.381363 5.927249 6.577711 6.589965 42 H 4.888584 6.214922 2.329400 3.293134 4.058866 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020311 0.000000 10 N 15.524316 14.281843 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258156 3.348893 2.454910 3.765855 11.340364 15 C 4.257925 3.188213 2.854520 4.632712 12.028713 16 C 4.137484 3.714835 3.436529 5.573324 12.890414 17 C 4.755072 4.278881 4.389132 6.613786 13.684416 18 C 5.455489 4.463165 4.868737 6.853721 13.663360 19 C 5.522127 4.013406 4.463168 6.145722 12.893102 20 C 4.933899 3.323480 3.465963 5.035400 12.093571 21 C 5.697713 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793430 4.841198 1.339901 8.877942 23 C 8.460966 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273353 8.358851 2.431347 5.370643 26 C 11.278228 10.444104 9.445871 3.705409 4.818492 27 C 12.592085 11.658885 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120728 10.815110 10.091092 4.204592 3.500717 30 C 10.752891 9.498491 8.742668 2.823514 4.818594 31 C 14.382863 13.176735 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864791 16.319024 33 H 2.146349 3.226702 2.126272 6.608443 14.054730 34 H 3.985875 4.118539 3.586460 5.779739 13.116580 35 H 6.248688 5.346470 5.866328 7.783446 14.346376 36 H 6.180529 4.671349 4.143477 2.546296 9.701380 37 H 9.195212 8.844828 7.665087 3.329981 7.685826 38 H 11.138332 10.512056 9.422646 4.060437 5.615745 39 H 13.397727 12.566290 11.566929 5.803696 3.480211 40 H 12.605594 11.151704 10.537401 4.841584 3.482304 41 H 10.143554 8.745262 8.097730 2.462344 5.634735 42 H 4.201942 2.490036 2.046606 4.752532 11.943403 43 H 4.000446 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248044 3.198607 1.545853 0.000000 15 C 3.980682 3.592079 2.540641 1.556500 0.000000 16 C 4.079625 3.709677 3.553072 2.555289 1.394158 17 C 4.482112 4.662137 4.680223 3.817508 2.385234 18 C 4.844912 5.426230 5.061011 4.342826 2.786690 19 C 4.733433 5.329191 4.408454 3.852409 2.428219 20 C 4.276058 4.462062 3.140034 2.574978 1.390540 21 C 5.591074 4.605177 2.499598 1.471799 2.422951 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197690 5.618531 4.709741 5.822224 24 C 8.972150 7.615484 5.676485 4.774008 5.742965 25 C 10.327916 9.040833 6.996529 6.141263 7.016350 26 C 11.447898 10.017790 8.108751 7.268900 8.217837 27 C 12.705764 11.337845 9.343879 8.526349 9.411800 28 C 12.950603 11.765076 9.605053 8.810098 9.565666 29 C 11.978147 10.952365 8.692637 7.912044 8.561597 30 C 10.639405 9.582386 7.353480 6.541966 7.234271 31 C 14.320059 13.172523 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724350 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280665 3.495651 3.790260 2.785854 2.174474 35 H 5.600321 6.361674 6.130052 5.424299 3.867827 36 H 5.840749 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926168 6.525936 5.653247 6.782085 38 H 11.434787 9.860148 8.145827 7.311017 8.350765 39 H 13.580045 12.127109 10.219596 9.409448 10.338417 40 H 12.354889 11.483824 9.146804 8.406741 8.935248 41 H 9.921546 9.028721 6.722761 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490481 5.660485 6.077446 5.482472 4.278971 23 C 6.425017 7.621332 8.215994 7.780281 6.638339 24 C 6.538244 7.625972 7.990117 7.385090 6.286145 25 C 7.842081 8.841960 9.087644 8.420191 7.400004 26 C 8.953584 9.990823 10.330789 9.733756 8.704097 27 C 10.177516 11.152522 11.402536 10.760315 9.787859 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486973 10.295889 10.261437 9.451617 8.605319 30 C 8.164801 9.030068 9.062650 8.272150 7.356795 31 C 11.776945 12.603331 12.623066 11.864950 11.028467 32 H 4.726009 4.843614 5.036868 5.002033 4.807885 33 H 4.037812 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854606 4.842169 3.898859 2.685430 37 H 7.280779 8.484297 9.157306 8.791688 7.663713 38 H 8.990053 10.095582 10.573036 10.066117 8.992889 39 H 11.052551 12.052045 12.362600 11.763462 10.779398 40 H 9.905857 10.617333 10.443685 9.568370 8.814513 41 H 7.506171 8.302376 8.221515 7.356871 6.481794 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455449 5.537162 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787961 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500885 7.732943 9.813658 9.941024 11.273569 33 H 4.635367 5.295997 6.678925 7.273642 8.722773 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943371 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936318 6.178093 5.901973 4.611066 3.394607 41 H 4.464962 3.769814 4.060375 2.659517 2.142376 42 H 2.685540 3.869244 6.057965 5.875228 7.070109 43 H 2.815467 3.532837 5.242860 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427264 13.666025 13.857765 12.839113 11.517033 33 H 9.586795 10.937112 11.481708 10.778543 9.407319 34 H 8.941326 10.219994 10.600925 9.782795 8.441398 35 H 11.182586 12.209924 12.128408 11.000793 9.855363 36 H 6.235418 7.305456 7.293828 6.206004 4.909338 37 H 2.874766 4.205058 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266114 9.415775 9.528855 8.517132 7.231912 43 H 7.762893 9.016756 9.382267 8.580193 7.254621 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901327 4.154378 0.000000 34 H 11.985867 5.007186 3.573411 0.000000 35 H 13.336396 5.625361 7.022930 4.249140 0.000000 36 H 8.609977 6.650591 5.403068 4.510845 5.826381 37 H 6.580426 10.670686 7.302289 6.983003 10.088273 38 H 4.567048 12.447913 9.324226 8.848911 11.452090 39 H 2.665268 14.561041 11.660779 11.026892 13.171052 40 H 2.667109 13.162234 11.397442 10.301406 11.126090 41 H 4.583271 10.751607 8.964008 7.896524 9.000864 42 H 10.851875 4.578636 3.826868 4.526045 6.125445 43 H 10.758289 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586540 2.202236 0.000000 39 H 8.302555 4.645497 2.446386 0.000000 40 H 6.530069 6.312921 4.945856 4.291918 0.000000 41 H 4.103249 4.787351 4.288244 4.944224 2.472482 42 H 2.671341 7.027066 8.432006 10.343425 8.858598 43 H 3.373228 6.062514 7.711343 9.831907 9.115267 41 42 43 41 H 0.000000 42 H 6.499065 0.000000 43 H 6.746320 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995104897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643162518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000019 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2481. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2893 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2481. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2417 1984. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 -0.000000237 -0.000000480 2 9 -0.000001863 0.000002513 0.000000712 3 9 0.000000781 0.000000002 0.000000335 4 8 -0.000001443 0.000000048 -0.000000568 5 1 -0.000001657 0.000000618 -0.000000294 6 7 -0.000002466 -0.000000331 -0.000001172 7 7 -0.000001034 -0.000000467 -0.000000750 8 7 -0.000001220 -0.000000655 -0.000000897 9 7 0.000000687 -0.000000288 0.000000093 10 7 0.000003749 -0.000000727 0.000001065 11 6 -0.000001754 -0.000000257 -0.000000825 12 6 -0.000002160 -0.000000511 -0.000001164 13 6 -0.000000740 -0.000000789 -0.000000719 14 6 -0.000000758 -0.000000046 -0.000000319 15 6 -0.000000610 0.000000672 0.000000178 16 6 -0.000001318 0.000001284 0.000000174 17 6 -0.000001196 0.000001944 0.000000610 18 6 -0.000000442 0.000001869 0.000000953 19 6 0.000000219 0.000001188 0.000000829 20 6 -0.000000002 0.000000680 0.000000364 21 6 -0.000000011 -0.000000168 -0.000000139 22 6 -0.000000050 -0.000000125 -0.000000130 23 6 -0.000000362 -0.000000346 -0.000000375 24 6 0.000000460 -0.000000351 0.000000065 25 6 0.000001194 -0.000000434 0.000000204 26 6 0.000001038 -0.000000538 0.000000059 27 6 0.000001690 -0.000000604 0.000000313 28 6 0.000002526 -0.000000618 0.000000627 29 6 0.000002652 -0.000000456 0.000000809 30 6 0.000002000 -0.000000416 0.000000571 31 6 0.000003143 -0.000000642 0.000000947 32 1 -0.000001761 -0.000000169 -0.000000813 33 1 -0.000002477 -0.000000571 -0.000001326 34 1 -0.000001901 0.000001309 0.000000007 35 1 -0.000000427 0.000002432 0.000001240 36 1 0.000000628 -0.000000155 0.000000163 37 1 -0.000000632 -0.000000394 -0.000000474 38 1 0.000000423 -0.000000608 -0.000000181 39 1 0.000001577 -0.000000734 0.000000222 40 1 0.000003284 -0.000000417 0.000001082 41 1 0.000002109 -0.000000279 0.000000677 42 1 -0.000000082 -0.000000964 -0.000000595 43 1 -0.000000845 -0.000001262 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000017 Search for a local minimum. Step number 29 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 29 DE= -1.77D-11 DEPred=-3.43D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 3.92D-05 DXMaxT set to 7.57D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00105 0.00359 0.00511 0.00600 0.01025 Eigenvalues --- 0.01150 0.01372 0.01502 0.01615 0.01839 Eigenvalues --- 0.01871 0.01878 0.01967 0.02086 0.02119 Eigenvalues --- 0.02123 0.02174 0.02183 0.02188 0.02207 Eigenvalues --- 0.02225 0.02227 0.02249 0.02254 0.02260 Eigenvalues --- 0.02282 0.02378 0.02477 0.02493 0.02509 Eigenvalues --- 0.02627 0.03613 0.04682 0.05340 0.05475 Eigenvalues --- 0.05818 0.06213 0.06444 0.07067 0.07413 Eigenvalues --- 0.07890 0.08343 0.09148 0.11898 0.12759 Eigenvalues --- 0.14663 0.15748 0.15886 0.15958 0.15990 Eigenvalues --- 0.16004 0.16006 0.16013 0.16041 0.16098 Eigenvalues --- 0.16112 0.16503 0.19881 0.22000 0.22233 Eigenvalues --- 0.22939 0.23073 0.23202 0.23646 0.23732 Eigenvalues --- 0.23848 0.24154 0.24382 0.24906 0.25007 Eigenvalues --- 0.25108 0.25341 0.25811 0.25898 0.26355 Eigenvalues --- 0.28387 0.28859 0.32610 0.33724 0.34751 Eigenvalues --- 0.34917 0.35488 0.35529 0.35791 0.35832 Eigenvalues --- 0.35876 0.35920 0.35948 0.36087 0.36235 Eigenvalues --- 0.36336 0.36497 0.36779 0.38685 0.40380 Eigenvalues --- 0.41396 0.41463 0.42178 0.42367 0.42969 Eigenvalues --- 0.43957 0.45191 0.45573 0.46259 0.46516 Eigenvalues --- 0.46952 0.47244 0.47283 0.48851 0.49475 Eigenvalues --- 0.50747 0.52237 0.52484 0.52776 0.53278 Eigenvalues --- 0.54324 0.55114 0.56499 0.56802 0.57856 Eigenvalues --- 0.60456 0.67554 1.28873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.88552602D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04832260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 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0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00796 D27 -3.08139 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0.00000 0.00000 0.10233 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08650 0.00000 0.00000 0.00000 0.00000 -3.08650 D80 0.05613 0.00000 0.00000 0.00000 0.00000 0.05614 D81 0.06569 -0.00000 0.00000 0.00000 0.00000 0.06569 D82 -3.07486 -0.00000 0.00000 0.00000 0.00000 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.830946D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198556 7.362759 1.421507 3 9 0 2.998692 10.100562 4.847682 4 8 0 2.761357 5.897940 5.089914 5 1 0 1.817850 5.707479 5.021246 6 7 0 4.873589 6.227592 1.527515 7 7 0 4.819756 8.234193 2.561554 8 7 0 4.705048 7.231187 3.459935 9 7 0 1.903798 7.715301 8.766795 10 7 0 -0.137020 9.173424 15.922662 11 6 0 4.921967 7.579983 1.423059 12 6 0 4.727327 6.046977 2.824487 13 6 0 4.442721 7.513016 4.846437 14 6 0 2.948302 7.290980 5.173659 15 6 0 2.060758 8.056273 4.149313 16 6 0 1.277396 7.345463 3.241145 17 6 0 0.552540 8.055231 2.301446 18 6 0 0.533909 9.447143 2.278525 19 6 0 1.343431 10.150893 3.152189 20 6 0 2.099721 9.442023 4.040771 21 6 0 2.594252 7.819432 6.500905 22 6 0 2.235028 7.103525 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660234 6.846266 9.749057 25 6 0 1.277556 7.323457 11.083199 26 6 0 1.080179 6.438974 12.146544 27 6 0 0.716266 6.910697 13.393880 28 6 0 0.545617 8.283465 13.591492 29 6 0 0.742692 9.176964 12.534283 30 6 0 1.106026 8.695199 11.291789 31 6 0 0.168961 8.774643 14.878385 32 1 0 5.042459 8.095780 0.484974 33 1 0 4.637773 5.109134 3.344176 34 1 0 1.259817 6.266851 3.208675 35 1 0 -0.156494 9.934287 1.596483 36 1 0 2.603940 8.893405 6.620754 37 1 0 1.641125 4.627630 9.985838 38 1 0 1.212663 5.375379 12.012445 39 1 0 0.565151 6.224206 14.213587 40 1 0 0.609936 10.237106 12.692016 41 1 0 1.260027 9.375409 10.467600 42 1 0 4.721543 8.543476 5.030355 43 1 0 5.030323 6.848476 5.476377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085801 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445669 4.552328 0.964985 0.000000 6 N 6.828185 5.198702 5.434947 4.154622 4.670569 7 N 6.488219 5.219441 3.467851 4.010946 4.630962 8 N 5.308878 5.312047 3.615358 2.865714 3.618742 9 N 2.597881 7.648362 4.716748 4.190186 4.250631 10 N 9.321452 14.613891 11.547617 11.682372 11.604962 11 C 7.240078 5.125129 4.666942 4.576388 5.107716 12 C 5.576319 5.288096 4.849026 3.003234 3.661430 13 C 4.253502 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522222 3.609209 2.355113 2.456414 2.517162 16 C 5.036914 2.343036 3.624140 2.777663 2.478677 17 C 6.325412 1.348316 4.080485 4.160329 3.809234 18 C 7.057933 2.369734 3.619763 5.046016 4.812080 19 C 6.720910 3.625835 2.370046 4.883943 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665684 4.154555 2.853096 2.980787 23 C 1.678652 8.406942 6.564643 4.410237 4.357932 24 C 2.556950 8.548097 6.033688 4.880513 4.865580 25 C 3.983415 9.773881 7.039623 6.336657 6.296870 26 C 4.664210 10.840432 8.388164 7.274276 7.200632 27 C 6.039632 12.015780 9.403308 8.611847 8.530077 28 C 6.743859 12.227430 9.261406 9.103684 9.038993 29 C 6.300773 11.299163 8.063895 8.381267 8.344999 30 C 4.997099 10.044889 6.861760 7.002001 6.982325 31 C 8.165960 13.535733 10.506210 10.526638 10.454162 32 H 8.272190 5.374258 5.218176 5.589222 6.056389 33 H 5.035108 5.671469 5.464565 2.681558 3.335049 34 H 4.747767 2.553789 4.517452 2.435114 1.977299 35 H 8.051167 2.577817 4.533557 6.083586 5.787309 36 H 3.748382 6.101560 2.181018 3.367648 3.650545 37 H 2.409573 9.176771 7.628671 5.180605 5.083746 38 H 4.371181 10.867806 8.766476 7.112873 7.025198 39 H 6.721670 12.865336 10.424416 9.389951 9.291684 40 H 7.134288 11.659327 8.201120 9.013818 8.989843 41 H 4.953064 9.381366 5.927249 6.577711 6.589965 42 H 4.888583 6.214922 2.329400 3.293134 4.058866 43 H 3.913117 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020310 0.000000 10 N 15.524316 14.281841 13.510644 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439264 12 C 1.317630 2.204901 1.344114 6.787242 14.317777 13 C 3.585136 2.425478 1.438969 4.675067 12.100155 14 C 4.258156 3.348893 2.454911 3.765855 11.340365 15 C 4.257924 3.188213 2.854520 4.632714 12.028715 16 C 4.137483 3.714835 3.436529 5.573326 12.890418 17 C 4.755071 4.278880 4.389132 6.613788 13.684421 18 C 5.455488 4.463165 4.868737 6.853724 13.663365 19 C 5.522126 4.013405 4.463168 6.145724 12.893105 20 C 4.933899 3.323481 3.465963 5.035401 12.093573 21 C 5.697713 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793430 4.841198 1.339901 8.877942 23 C 8.460966 7.939845 6.815459 2.298286 7.751773 24 C 8.848850 7.973024 6.998008 1.333935 6.838069 25 C 10.268567 9.273352 8.358850 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709639 4.844330 3.498967 28 C 12.980658 11.829211 11.002573 5.044321 2.586962 29 C 12.120728 10.815110 10.091091 4.204592 3.500717 30 C 10.752891 9.498490 8.742668 2.823515 4.818594 31 C 14.382862 13.176734 12.383027 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864791 16.319023 33 H 2.146349 3.226702 2.126272 6.608443 14.054729 34 H 3.985874 4.118539 3.586460 5.779742 13.116584 35 H 6.248686 5.346470 5.866327 7.783449 14.346383 36 H 6.180529 4.671349 4.143477 2.546296 9.701380 37 H 9.195212 8.844828 7.665086 3.329981 7.685826 38 H 11.138330 10.512054 9.422644 4.060437 5.615745 39 H 13.397726 12.566288 11.566927 5.803696 3.480211 40 H 12.605594 11.151704 10.537401 4.841584 3.482304 41 H 10.143554 8.745262 8.097730 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752530 11.943401 43 H 4.000446 3.234308 2.078055 4.620973 11.884094 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248044 3.198607 1.545853 0.000000 15 C 3.980682 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553071 2.555289 1.394158 17 C 4.482111 4.662136 4.680223 3.817508 2.385234 18 C 4.844911 5.426229 5.061011 4.342826 2.786690 19 C 4.733433 5.329190 4.408454 3.852409 2.428219 20 C 4.276058 4.462062 3.140034 2.574978 1.390540 21 C 5.591074 4.605177 2.499598 1.471799 2.422951 22 C 6.772681 5.508234 3.569791 2.556672 3.604891 23 C 8.793827 7.197690 5.618530 4.709741 5.822225 24 C 8.972150 7.615484 5.676484 4.774008 5.742966 25 C 10.327915 9.040832 6.996528 6.141263 7.016352 26 C 11.447897 10.017789 8.108749 7.268900 8.217839 27 C 12.705763 11.337844 9.343877 8.526349 9.411802 28 C 12.950602 11.765075 9.605051 8.810098 9.565668 29 C 11.978146 10.952365 8.692636 7.912044 8.561598 30 C 10.639405 9.582385 7.353479 6.541966 7.234272 31 C 14.320058 13.172522 10.977099 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197785 4.724350 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495650 3.790259 2.785854 2.174474 35 H 5.600320 6.361673 6.130051 5.424299 3.867827 36 H 5.840749 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926168 6.525935 5.653247 6.782087 38 H 11.434785 9.860147 8.145824 7.311017 8.350767 39 H 13.580044 12.127107 10.219593 9.409448 10.338419 40 H 12.354889 11.483824 9.146803 8.406741 8.935249 41 H 9.921546 9.028721 6.722761 5.934722 6.504001 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149945 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490483 5.660487 6.077448 5.482472 4.278972 23 C 6.425020 7.621335 8.215996 7.780283 6.638339 24 C 6.538247 7.625975 7.990120 7.385092 6.286146 25 C 7.842084 8.841964 9.087648 8.420193 7.400005 26 C 8.953588 9.990828 10.330793 9.733758 8.704098 27 C 10.177520 11.152527 11.402541 10.760318 9.787861 28 C 10.418495 11.292356 11.372666 10.634982 9.745449 29 C 9.486976 10.295893 10.261441 9.451620 8.605321 30 C 8.164803 9.030071 9.062653 8.272152 7.356796 31 C 11.776949 12.603337 12.623071 11.864953 11.028469 32 H 4.726008 4.843613 5.036867 5.002033 4.807886 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280782 8.484300 9.157309 8.791690 7.663714 38 H 8.990057 10.095588 10.573041 10.066120 8.992890 39 H 11.052556 12.052051 12.362606 11.763465 10.779399 40 H 9.905859 10.617336 10.443688 9.568372 8.814514 41 H 7.506173 8.302378 8.221517 7.356872 6.481794 42 H 4.061853 5.006587 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455449 5.537162 4.959648 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606566 5.679132 4.211693 32 H 6.500885 7.732944 9.813658 9.941024 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722773 34 H 3.876854 4.596241 6.235723 6.578195 7.945115 35 H 6.007709 7.073561 9.162079 8.905101 9.943375 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901973 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869242 6.057964 5.875226 7.070107 43 H 2.815467 3.532836 5.242858 5.441810 6.763529 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586794 10.937111 11.481707 10.778542 9.407319 34 H 8.941330 10.219999 10.600929 9.782798 8.441401 35 H 11.182592 12.209930 12.128414 11.000798 9.855367 36 H 6.235417 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266111 9.415772 9.528853 8.517130 7.231911 43 H 7.762889 9.016752 9.382264 8.580191 7.254620 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901326 4.154378 0.000000 34 H 11.985871 5.007186 3.573410 0.000000 35 H 13.336402 5.625359 7.022929 4.249140 0.000000 36 H 8.609977 6.650591 5.403067 4.510846 5.826382 37 H 6.580426 10.670686 7.302289 6.983006 10.088276 38 H 4.567048 12.447912 9.324224 8.848916 11.452096 39 H 2.665268 14.561040 11.660778 11.026897 13.171059 40 H 2.667109 13.162234 11.397442 10.301408 11.126094 41 H 4.583271 10.751607 8.964008 7.896526 9.000866 42 H 10.851872 4.578636 3.826868 4.526045 6.125445 43 H 10.758286 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027064 8.432002 10.343421 8.858597 43 H 3.373228 6.062512 7.711338 9.831903 9.115266 41 42 43 41 H 0.000000 42 H 6.499064 0.000000 43 H 6.746320 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1994466960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1642524582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3436 1157. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000933 -0.000000294 -0.000000590 2 9 -0.000001854 0.000002517 0.000000735 3 9 0.000000745 -0.000000013 0.000000300 4 8 -0.000001462 0.000000065 -0.000000570 5 1 -0.000001666 0.000000612 -0.000000292 6 7 -0.000002466 -0.000000303 -0.000001147 7 7 -0.000001026 -0.000000442 -0.000000771 8 7 -0.000001271 -0.000000619 -0.000000856 9 7 0.000000616 -0.000000170 0.000000193 10 7 0.000003724 -0.000000725 0.000001067 11 6 -0.000001764 -0.000000294 -0.000000831 12 6 -0.000002143 -0.000000551 -0.000001215 13 6 -0.000000729 -0.000000793 -0.000000717 14 6 -0.000000636 -0.000000138 -0.000000487 15 6 -0.000000635 0.000000768 0.000000141 16 6 -0.000001371 0.000001240 0.000000165 17 6 -0.000001172 0.000002007 0.000000619 18 6 -0.000000304 0.000002178 0.000001091 19 6 0.000000181 0.000000545 0.000000827 20 6 -0.000000061 0.000001011 0.000000229 21 6 0.000000051 -0.000000086 -0.000000207 22 6 -0.000000070 -0.000000277 -0.000000024 23 6 -0.000000383 -0.000000288 -0.000000254 24 6 0.000000499 -0.000000459 0.000000086 25 6 0.000001189 -0.000000440 0.000000203 26 6 0.000001043 -0.000000536 0.000000041 27 6 0.000001694 -0.000000706 0.000000294 28 6 0.000002514 -0.000000598 0.000000632 29 6 0.000002672 -0.000000406 0.000000753 30 6 0.000002012 -0.000000429 0.000000568 31 6 0.000003156 -0.000000619 0.000001007 32 1 -0.000001773 -0.000000168 -0.000000798 33 1 -0.000002483 -0.000000572 -0.000001319 34 1 -0.000001893 0.000001287 0.000000013 35 1 -0.000000410 0.000002394 0.000001278 36 1 0.000000613 -0.000000072 0.000000159 37 1 -0.000000643 -0.000000392 -0.000000493 38 1 0.000000405 -0.000000597 -0.000000176 39 1 0.000001564 -0.000000734 0.000000225 40 1 0.000003286 -0.000000408 0.000001087 41 1 0.000002114 -0.000000275 0.000000683 42 1 -0.000000074 -0.000000950 -0.000000599 43 1 -0.000000853 -0.000001268 -0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000057 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 30 Trust test= 0.00D+00 RLast= 6.38D-06 DXMaxT set to 7.57D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00114 0.00357 0.00513 0.00603 0.00986 Eigenvalues --- 0.01148 0.01366 0.01505 0.01612 0.01839 Eigenvalues --- 0.01875 0.01905 0.01970 0.02087 0.02119 Eigenvalues --- 0.02122 0.02171 0.02184 0.02188 0.02205 Eigenvalues --- 0.02225 0.02228 0.02247 0.02254 0.02260 Eigenvalues --- 0.02282 0.02387 0.02476 0.02498 0.02511 Eigenvalues --- 0.02626 0.03611 0.04686 0.05340 0.05478 Eigenvalues --- 0.05847 0.06208 0.06385 0.07112 0.07349 Eigenvalues --- 0.07891 0.08343 0.09141 0.11884 0.12765 Eigenvalues --- 0.14568 0.15762 0.15863 0.15960 0.15991 Eigenvalues --- 0.16003 0.16008 0.16015 0.16042 0.16087 Eigenvalues --- 0.16109 0.16494 0.19849 0.21995 0.22229 Eigenvalues --- 0.22903 0.23061 0.23191 0.23658 0.23717 Eigenvalues --- 0.23833 0.24149 0.24359 0.24910 0.24988 Eigenvalues --- 0.25121 0.25350 0.25822 0.25920 0.26306 Eigenvalues --- 0.28392 0.28878 0.32632 0.33712 0.34729 Eigenvalues --- 0.34925 0.35363 0.35491 0.35784 0.35825 Eigenvalues --- 0.35876 0.35917 0.35948 0.36095 0.36247 Eigenvalues --- 0.36337 0.36502 0.36786 0.38374 0.40375 Eigenvalues --- 0.41418 0.41567 0.42170 0.42343 0.42972 Eigenvalues --- 0.43925 0.45142 0.45747 0.46322 0.46539 Eigenvalues --- 0.46951 0.47246 0.47282 0.48734 0.49514 Eigenvalues --- 0.50909 0.52191 0.52473 0.52792 0.53290 Eigenvalues --- 0.54285 0.55126 0.55944 0.56894 0.57932 Eigenvalues --- 0.60452 0.67534 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.86110839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13906863D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59995 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58004 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21951 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91912 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85434 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08329 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31143 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 -0.00000 0.00000 -0.00000 -0.00000 -2.44238 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 0.00000 -0.00000 -0.00000 2.93090 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95895 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 0.00000 0.00000 0.00001 0.00001 -2.20904 D44 1.01981 0.00000 0.00000 0.00000 0.00000 1.01982 D45 0.10233 -0.00000 0.00000 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0.06566 D82 -3.07486 -0.00000 0.00000 -0.00003 -0.00003 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.711972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234311 5.342314 7.762460 2 9 0 -0.198578 7.362743 1.421540 3 9 0 2.998699 10.100562 4.847676 4 8 0 2.761380 5.897939 5.089918 5 1 0 1.817873 5.707474 5.021256 6 7 0 4.873581 6.227600 1.527502 7 7 0 4.819744 8.234201 2.561541 8 7 0 4.705053 7.231194 3.459923 9 7 0 1.903812 7.715300 8.766796 10 7 0 -0.137051 9.173429 15.922649 11 6 0 4.921948 7.579992 1.423045 12 6 0 4.727333 6.046985 2.824475 13 6 0 4.442734 7.513022 4.846428 14 6 0 2.948319 7.290979 5.173661 15 6 0 2.060763 8.056269 4.149322 16 6 0 1.277394 7.345455 3.241163 17 6 0 0.552526 8.055218 2.301469 18 6 0 0.533890 9.447130 2.278546 19 6 0 1.343419 10.150883 3.152201 20 6 0 2.099721 9.442019 4.040776 21 6 0 2.594273 7.819432 6.500907 22 6 0 2.235047 7.103524 7.621655 23 6 0 1.793065 5.501511 9.374239 24 6 0 1.660244 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083197 26 6 0 1.080135 6.438972 12.146531 27 6 0 0.716213 6.910696 13.393865 28 6 0 0.545604 8.283468 13.591485 29 6 0 0.742725 9.176970 12.534286 30 6 0 1.106066 8.695202 11.291795 31 6 0 0.168939 8.774647 14.878375 32 1 0 5.042427 8.095789 0.484959 33 1 0 4.637791 5.109141 3.344166 34 1 0 1.259818 6.266842 3.208696 35 1 0 -0.156523 9.934271 1.596513 36 1 0 2.603960 8.893404 6.620755 37 1 0 1.641140 4.627630 9.985839 38 1 0 1.212585 5.375373 12.012426 39 1 0 0.565061 6.224203 14.213563 40 1 0 0.609999 10.237114 12.692025 41 1 0 1.260103 9.375415 10.467614 42 1 0 4.721554 8.543483 5.030344 43 1 0 5.030344 6.848484 5.476363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085784 0.000000 3 F 5.632156 5.427397 0.000000 4 O 2.780108 4.935989 4.216283 0.000000 5 H 2.796598 4.445665 4.552329 0.964985 0.000000 6 N 6.828189 5.198709 5.434940 4.154620 4.670566 7 N 6.488223 5.219444 3.467841 4.010944 4.630958 8 N 5.308885 5.312053 3.615353 2.865714 3.618741 9 N 2.597881 7.648341 4.716752 4.190186 4.250626 10 N 9.321453 14.613847 11.547620 11.682372 11.604954 11 C 7.240081 5.125133 4.666932 4.576386 5.107712 12 C 5.576326 5.288104 4.849022 3.003234 3.661430 13 C 4.253511 5.770114 2.963209 2.344085 3.190684 14 C 3.317979 4.897603 2.828880 1.408020 1.951570 15 C 4.522216 3.609209 2.355113 2.456414 2.517161 16 C 5.036902 2.343036 3.624140 2.777663 2.478675 17 C 6.325399 1.348315 4.080485 4.160329 3.809232 18 C 7.057921 2.369734 3.619763 5.046016 4.812078 19 C 6.720901 3.625834 2.370046 4.883942 4.843796 20 C 5.538648 4.057827 1.375837 3.754862 3.871382 21 C 2.803070 5.814512 2.846101 2.389759 2.693052 22 C 1.766830 6.665670 4.154559 2.853096 2.980783 23 C 1.678652 8.406916 6.564648 4.410238 4.357924 24 C 2.556950 8.548070 6.033692 4.880513 4.865573 25 C 3.983416 9.773849 7.039628 6.336657 6.296862 26 C 4.664211 10.840382 8.388171 7.274276 7.200618 27 C 6.039632 12.015729 9.403315 8.611848 8.530063 28 C 6.743860 12.227391 9.261409 9.103684 9.038985 29 C 6.300773 11.299141 8.063896 8.381267 8.344997 30 C 4.997099 10.044873 6.861761 7.002002 6.982324 31 C 8.165961 13.535691 10.506213 10.526638 10.454154 32 H 8.272192 5.374260 5.218165 5.589218 6.056383 33 H 5.035118 5.671479 5.464563 2.681561 3.335052 34 H 4.747753 2.553789 4.517452 2.435113 1.977294 35 H 8.051152 2.577817 4.533557 6.083585 5.787307 36 H 3.748383 6.101556 2.181022 3.367649 3.650546 37 H 2.409573 9.176743 7.628675 5.180605 5.083737 38 H 4.371182 10.867745 8.766485 7.112873 7.025178 39 H 6.721671 12.865274 10.424423 9.389951 9.291666 40 H 7.134288 11.659316 8.201119 9.013818 8.989845 41 H 4.953064 9.381367 5.927247 6.577712 6.589971 42 H 4.888590 6.214926 2.329398 3.293134 4.058865 43 H 3.913130 6.636842 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964933 6.875835 6.020316 0.000000 10 N 15.524322 14.281848 13.510654 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940915 15.439269 12 C 1.317630 2.204902 1.344114 6.787247 14.317788 13 C 3.585136 2.425478 1.438969 4.675076 12.100168 14 C 4.258154 3.348890 2.454910 3.765855 11.340365 15 C 4.257923 3.188210 2.854520 4.632706 12.028702 16 C 4.137487 3.714835 3.436533 5.573312 12.890393 17 C 4.755075 4.278881 4.389136 6.613771 13.684387 18 C 5.455489 4.463163 4.868740 6.853707 13.663331 19 C 5.522123 4.013400 4.463167 6.145712 12.893081 20 C 4.933896 3.323474 3.465961 5.035395 12.093560 21 C 5.697712 4.543496 3.748199 2.371040 9.902659 22 C 6.698343 5.793431 4.841202 1.339901 8.877942 23 C 8.460973 7.939851 6.815468 2.298286 7.751774 24 C 8.848856 7.973029 6.998017 1.333935 6.838069 25 C 10.268572 9.273357 8.358860 2.431347 5.370643 26 C 11.278239 10.444116 9.445888 3.705410 4.818492 27 C 12.592096 11.658896 10.709657 4.844331 3.498967 28 C 12.980665 11.829217 11.002583 5.044320 2.586962 29 C 12.120728 10.815108 10.091093 4.204591 3.500717 30 C 10.752890 9.498487 8.742668 2.823513 4.818594 31 C 14.382868 13.176740 12.383038 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319025 33 H 2.146349 3.226702 2.126272 6.608451 14.054743 34 H 3.985880 4.118541 3.586466 5.779727 13.116558 35 H 6.248689 5.346470 5.866331 7.783429 14.346339 36 H 6.180527 4.671345 4.143476 2.546297 9.701381 37 H 9.195218 8.844834 7.665095 3.329981 7.685829 38 H 11.138349 10.512075 9.422670 4.060439 5.615744 39 H 13.397742 12.566306 11.566950 5.803697 3.480211 40 H 12.605590 11.151696 10.537397 4.841583 3.482304 41 H 10.143548 8.745250 8.097722 2.462341 5.634735 42 H 4.201943 2.490037 2.046606 4.752539 11.943416 43 H 4.000446 3.234309 2.078055 4.620987 11.884117 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248041 3.198607 1.545853 0.000000 15 C 3.980679 3.592080 2.540642 1.556501 0.000000 16 C 4.079625 3.709682 3.553074 2.555290 1.394158 17 C 4.482112 4.662141 4.680226 3.817509 2.385234 18 C 4.844909 5.426232 5.061013 4.342827 2.786689 19 C 4.733427 5.329190 4.408454 3.852409 2.428218 20 C 4.276052 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605178 2.499600 1.471799 2.422948 22 C 6.772682 5.508239 3.569798 2.556672 3.604885 23 C 8.793832 7.197699 5.618541 4.709742 5.822217 24 C 8.972154 7.615492 5.676495 4.774009 5.742958 25 C 10.327919 9.040842 6.996540 6.141263 7.016341 26 C 11.447908 10.017806 8.108771 7.268903 8.217824 27 C 12.705773 11.337860 9.343898 8.526351 9.411786 28 C 12.950606 11.765085 9.605064 8.810099 9.565656 29 C 11.978144 10.952367 8.692639 7.912043 8.561590 30 C 10.639402 9.582387 7.353480 6.541965 7.234266 31 C 14.320063 13.172532 10.977112 10.203318 10.918226 32 H 1.077296 3.125735 4.440907 5.197781 4.724345 33 H 3.142698 1.075940 2.841387 3.310859 3.996863 34 H 4.280667 3.495658 3.790262 2.785854 2.174474 35 H 5.600321 6.361677 6.130054 5.424299 3.867827 36 H 5.840745 5.198323 2.904270 2.186420 2.665304 37 H 9.633358 7.926177 6.525946 5.653248 6.782078 38 H 11.434802 9.860171 8.145854 7.311022 8.350750 39 H 13.580058 12.127128 10.219620 9.409451 10.338402 40 H 12.354882 11.483822 9.146799 8.406739 8.935244 41 H 9.921536 9.028716 6.722752 5.934719 6.504000 42 H 3.739128 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807615 2.396053 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547500 4.675425 4.972214 4.267802 2.988246 22 C 4.490472 5.660475 6.077437 5.482464 4.278968 23 C 6.425003 7.621314 8.215978 7.780270 6.638333 24 C 6.538230 7.625954 7.990100 7.385078 6.286139 25 C 7.842064 8.841939 9.087623 8.420176 7.399996 26 C 8.953558 9.990789 10.330756 9.733734 8.704086 27 C 10.177489 11.152487 11.402501 10.760291 9.787847 28 C 10.418471 11.292325 11.372635 10.634961 9.745438 29 C 9.486962 10.295875 10.261423 9.451607 8.605313 30 C 8.164793 9.030058 9.062639 8.272142 7.356790 31 C 11.776925 12.603304 12.623038 11.864931 11.028457 32 H 4.726007 4.843611 5.036863 5.002025 4.807877 33 H 4.037819 5.143538 6.065946 6.025687 5.069605 34 H 1.079244 2.126408 3.392106 3.885351 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946843 4.854603 4.842167 3.898857 2.685429 37 H 7.280765 8.484278 9.157289 8.791676 7.663708 38 H 8.990021 10.095540 10.572996 10.066092 8.992876 39 H 11.052519 12.052002 12.362559 11.763434 10.779384 40 H 9.905852 10.617327 10.443678 9.568364 8.814509 41 H 7.506173 8.302379 8.221518 7.356872 6.481793 42 H 4.061857 5.006591 5.091709 4.186042 2.942893 43 H 4.396332 5.620233 6.098942 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377550 0.000000 23 C 3.777662 2.415232 0.000000 24 C 3.517093 2.218653 1.402318 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005943 4.716986 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745868 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773634 7.727965 6.606567 5.679133 4.211694 32 H 6.500882 7.732943 9.813660 9.941025 11.273570 33 H 4.635370 5.296004 6.678937 7.273653 8.722784 34 H 3.876849 4.596229 6.235705 6.578176 7.945094 35 H 6.007704 7.073548 9.162057 8.905077 9.943345 36 H 1.080683 2.083643 4.443441 3.855859 4.912989 37 H 4.820873 3.474499 1.077406 2.231317 2.933236 38 H 6.185413 4.828127 2.704237 2.736195 2.159334 39 H 8.133113 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769812 4.060376 2.659517 2.142376 42 H 2.685541 3.869249 6.057975 5.875238 7.070120 43 H 2.815470 3.532847 5.242876 5.441829 6.763549 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427271 13.666031 13.857766 12.839108 11.517028 33 H 9.586814 10.937130 11.481720 10.778548 9.407323 34 H 8.941298 10.219967 10.600906 9.782784 8.441390 35 H 11.182545 12.209880 12.128375 11.000775 9.855350 36 H 6.235421 7.305459 7.293828 6.206002 4.909336 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266136 9.415796 9.528867 8.517132 7.231911 43 H 7.762924 9.016786 9.382286 8.580199 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211251 0.000000 33 H 12.901339 4.154378 0.000000 34 H 11.985847 5.007187 3.573420 0.000000 35 H 13.336360 5.625358 7.022935 4.249140 0.000000 36 H 8.609978 6.650587 5.403069 4.510842 5.826378 37 H 6.580429 10.670689 7.302301 6.982986 10.088252 38 H 4.567048 12.447926 9.324251 8.848877 11.452042 39 H 2.665268 14.561051 11.660802 11.026859 13.171000 40 H 2.667109 13.162225 11.397442 10.301401 11.126080 41 H 4.583271 10.751596 8.964005 7.896526 9.000866 42 H 10.851887 4.578637 3.826868 4.526048 6.125449 43 H 10.758308 5.144903 2.779510 4.438186 7.174880 36 37 38 39 40 36 H 0.000000 37 H 5.517939 0.000000 38 H 6.586546 2.202235 0.000000 39 H 8.302559 4.645497 2.446386 0.000000 40 H 6.530066 6.312925 4.945856 4.291918 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671339 7.027075 8.432037 10.343452 8.858591 43 H 3.373229 6.062530 7.711385 9.831945 9.115264 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355080 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997963311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1646020907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000039 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2054 1760. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2473 2413. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 -0.000000127 -0.000000390 2 9 -0.000001891 0.000002465 0.000000634 3 9 0.000000779 -0.000000014 0.000000344 4 8 -0.000001452 0.000000050 -0.000000576 5 1 -0.000001667 0.000000587 -0.000000316 6 7 -0.000002432 -0.000000310 -0.000001300 7 7 -0.000000995 -0.000000515 -0.000000626 8 7 -0.000001292 -0.000000712 -0.000001029 9 7 0.000000732 -0.000000314 -0.000000018 10 7 0.000003781 -0.000000737 0.000001044 11 6 -0.000001772 -0.000000314 -0.000000858 12 6 -0.000002137 -0.000000362 -0.000000969 13 6 -0.000000748 -0.000000771 -0.000000652 14 6 -0.000000888 0.000000084 -0.000000136 15 6 -0.000000507 0.000000501 0.000000258 16 6 -0.000001263 0.000001308 0.000000195 17 6 -0.000001220 0.000001850 0.000000655 18 6 -0.000000606 0.000001654 0.000000775 19 6 0.000000242 0.000001838 0.000000840 20 6 0.000000149 0.000000419 0.000000514 21 6 -0.000000021 -0.000000234 -0.000000086 22 6 0.000000009 -0.000000128 -0.000000210 23 6 -0.000000321 -0.000000493 -0.000000557 24 6 0.000000456 -0.000000171 0.000000029 25 6 0.000001196 -0.000000365 0.000000208 26 6 0.000001017 -0.000000585 0.000000146 27 6 0.000001691 -0.000000495 0.000000340 28 6 0.000002554 -0.000000655 0.000000600 29 6 0.000002630 -0.000000512 0.000000873 30 6 0.000001989 -0.000000366 0.000000570 31 6 0.000003114 -0.000000653 0.000000897 32 1 -0.000001758 -0.000000168 -0.000000830 33 1 -0.000002497 -0.000000582 -0.000001336 34 1 -0.000001926 0.000001324 -0.000000011 35 1 -0.000000450 0.000002476 0.000001212 36 1 0.000000625 -0.000000248 0.000000165 37 1 -0.000000641 -0.000000411 -0.000000443 38 1 0.000000437 -0.000000633 -0.000000200 39 1 0.000001591 -0.000000737 0.000000205 40 1 0.000003284 -0.000000424 0.000001071 41 1 0.000002099 -0.000000288 0.000000679 42 1 -0.000000080 -0.000000986 -0.000000604 43 1 -0.000000840 -0.000001247 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003781 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000061 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 DE= 2.27D-12 DEPred=-6.71D-12 R=-3.39D-01 Trust test=-3.39D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00354 0.00520 0.00606 0.01007 Eigenvalues --- 0.01149 0.01366 0.01503 0.01616 0.01839 Eigenvalues --- 0.01877 0.01881 0.01973 0.02084 0.02119 Eigenvalues --- 0.02124 0.02166 0.02183 0.02188 0.02201 Eigenvalues --- 0.02225 0.02227 0.02247 0.02254 0.02260 Eigenvalues --- 0.02283 0.02381 0.02477 0.02498 0.02511 Eigenvalues --- 0.02633 0.03609 0.04693 0.05359 0.05479 Eigenvalues --- 0.05808 0.06205 0.06474 0.07127 0.07433 Eigenvalues --- 0.07898 0.08343 0.09138 0.11848 0.12758 Eigenvalues --- 0.14541 0.15767 0.15878 0.15960 0.15991 Eigenvalues --- 0.16004 0.16007 0.16016 0.16043 0.16101 Eigenvalues --- 0.16113 0.16504 0.19826 0.21986 0.22214 Eigenvalues --- 0.22925 0.23060 0.23222 0.23672 0.23748 Eigenvalues --- 0.23831 0.24178 0.24382 0.24907 0.25004 Eigenvalues --- 0.25114 0.25352 0.25832 0.25939 0.26382 Eigenvalues --- 0.28367 0.28874 0.32726 0.33765 0.34678 Eigenvalues --- 0.34914 0.35487 0.35539 0.35786 0.35836 Eigenvalues --- 0.35876 0.35914 0.35946 0.36093 0.36238 Eigenvalues --- 0.36338 0.36500 0.36767 0.38741 0.40366 Eigenvalues --- 0.41414 0.41494 0.42152 0.42437 0.42968 Eigenvalues --- 0.43955 0.45244 0.45662 0.46276 0.46517 Eigenvalues --- 0.46990 0.47232 0.47280 0.48834 0.49503 Eigenvalues --- 0.50935 0.52194 0.52491 0.52801 0.53275 Eigenvalues --- 0.54220 0.55147 0.56164 0.56864 0.57896 Eigenvalues --- 0.60417 0.67446 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.18266146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10044105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59995 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58004 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21951 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91912 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31143 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44238 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93090 -0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00001 -0.00001 -2.20905 D44 1.01982 -0.00000 0.00000 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D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08642 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00001 -0.00001 0.08774 D72 -3.11315 -0.00000 0.00000 -0.00001 -0.00001 -3.11316 D73 -3.06521 0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08654 0.00000 0.00000 0.00004 0.00004 -3.08649 D80 0.05610 0.00000 0.00000 0.00004 0.00004 0.05614 D81 0.06566 0.00000 0.00000 0.00004 0.00004 0.06570 D82 -3.07489 0.00000 0.00000 0.00004 0.00004 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.908437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234287 5.342314 7.762456 2 9 0 -0.198556 7.362762 1.421507 3 9 0 2.998695 10.100562 4.847682 4 8 0 2.761356 5.897940 5.089914 5 1 0 1.817849 5.707480 5.021246 6 7 0 4.873587 6.227591 1.527515 7 7 0 4.819756 8.234192 2.561554 8 7 0 4.705049 7.231185 3.459935 9 7 0 1.903798 7.715301 8.766795 10 7 0 -0.137019 9.173424 15.922662 11 6 0 4.921966 7.579982 1.423059 12 6 0 4.727326 6.046976 2.824486 13 6 0 4.442721 7.513014 4.846437 14 6 0 2.948302 7.290979 5.173659 15 6 0 2.060759 8.056274 4.149314 16 6 0 1.277396 7.345465 3.241145 17 6 0 0.552541 8.055233 2.301445 18 6 0 0.533911 9.447145 2.278525 19 6 0 1.343434 10.150894 3.152190 20 6 0 2.099723 9.442023 4.040771 21 6 0 2.594253 7.819432 6.500905 22 6 0 2.235028 7.103525 7.621652 23 6 0 1.793049 5.501511 9.374237 24 6 0 1.660233 6.846267 9.749057 25 6 0 1.277555 7.323458 11.083199 26 6 0 1.080187 6.438975 12.146545 27 6 0 0.716273 6.910697 13.393882 28 6 0 0.545617 8.283465 13.591492 29 6 0 0.742684 9.176964 12.534281 30 6 0 1.106019 8.695198 11.291787 31 6 0 0.168961 8.774643 14.878385 32 1 0 5.042458 8.095778 0.484974 33 1 0 4.637771 5.109133 3.344176 34 1 0 1.259816 6.266852 3.208675 35 1 0 -0.156491 9.934290 1.596483 36 1 0 2.603942 8.893404 6.620754 37 1 0 1.641121 4.627631 9.985837 38 1 0 1.212676 5.375380 12.012448 39 1 0 0.565164 6.224207 14.213590 40 1 0 0.609923 10.237105 12.692013 41 1 0 1.260014 9.375408 10.467597 42 1 0 4.721544 8.543473 5.030356 43 1 0 5.030323 6.848473 5.476377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085801 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434946 4.154621 4.670568 7 N 6.488219 5.219440 3.467850 4.010946 4.630961 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648362 4.716748 4.190186 4.250632 10 N 9.321452 14.613891 11.547618 11.682372 11.604963 11 C 7.240078 5.125128 4.666941 4.576388 5.107715 12 C 5.576319 5.288096 4.849025 3.003234 3.661429 13 C 4.253502 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036914 2.343036 3.624140 2.777663 2.478677 17 C 6.325412 1.348316 4.080485 4.160329 3.809234 18 C 7.057933 2.369734 3.619763 5.046016 4.812080 19 C 6.720909 3.625835 2.370046 4.883943 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665684 4.154555 2.853095 2.980788 23 C 1.678652 8.406942 6.564643 4.410237 4.357932 24 C 2.556950 8.548096 6.033688 4.880512 4.865581 25 C 3.983415 9.773881 7.039623 6.336657 6.296870 26 C 4.664210 10.840435 8.388164 7.274276 7.200634 27 C 6.039631 12.015783 9.403308 8.611847 8.530078 28 C 6.743859 12.227430 9.261406 9.103684 9.038993 29 C 6.300772 11.299161 8.063896 8.381267 8.344999 30 C 4.997099 10.044886 6.861761 7.002001 6.982324 31 C 8.165960 13.535733 10.506210 10.526637 10.454163 32 H 8.272190 5.374257 5.218175 5.589221 6.056388 33 H 5.035108 5.671469 5.464565 2.681558 3.335048 34 H 4.747766 2.553789 4.517452 2.435114 1.977298 35 H 8.051167 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181018 3.367648 3.650546 37 H 2.409573 9.176770 7.628671 5.180605 5.083746 38 H 4.371180 10.867811 8.766475 7.112872 7.025200 39 H 6.721669 12.865340 10.424415 9.389951 9.291686 40 H 7.134288 11.659322 8.201122 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589964 42 H 4.888583 6.214922 2.329400 3.293134 4.058865 43 H 3.913117 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875832 6.020310 0.000000 10 N 15.524316 14.281841 13.510644 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787241 14.317777 13 C 3.585136 2.425478 1.438969 4.675067 12.100155 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257924 3.188213 2.854520 4.632713 12.028715 16 C 4.137482 3.714834 3.436529 5.573326 12.890418 17 C 4.755070 4.278880 4.389132 6.613788 13.684422 18 C 5.455487 4.463164 4.868737 6.853724 13.663366 19 C 5.522125 4.013405 4.463167 6.145723 12.893105 20 C 4.933899 3.323480 3.465963 5.035401 12.093573 21 C 5.697713 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939845 6.815459 2.298286 7.751773 24 C 8.848850 7.973024 6.998008 1.333935 6.838069 25 C 10.268567 9.273351 8.358850 2.431347 5.370643 26 C 11.278226 10.444101 9.445868 3.705409 4.818492 27 C 12.592083 11.658882 10.709638 4.844330 3.498967 28 C 12.980658 11.829211 11.002573 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204593 3.500717 30 C 10.752891 9.498492 8.742669 2.823515 4.818594 31 C 14.382862 13.176734 12.383027 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608443 14.054729 34 H 3.985873 4.118539 3.586460 5.779741 13.116584 35 H 6.248685 5.346469 5.866327 7.783449 14.346383 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844828 7.665087 3.329981 7.685825 38 H 11.138328 10.512052 9.422641 4.060437 5.615745 39 H 13.397725 12.566286 11.566925 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745264 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752530 11.943401 43 H 4.000446 3.234308 2.078055 4.620974 11.884094 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248044 3.198607 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553071 2.555289 1.394158 17 C 4.482110 4.662135 4.680223 3.817508 2.385234 18 C 4.844910 5.426229 5.061011 4.342826 2.786690 19 C 4.733432 5.329190 4.408454 3.852409 2.428219 20 C 4.276058 4.462062 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422951 22 C 6.772681 5.508234 3.569791 2.556672 3.604891 23 C 8.793827 7.197690 5.618530 4.709741 5.822225 24 C 8.972150 7.615484 5.676484 4.774008 5.742966 25 C 10.327915 9.040832 6.996528 6.141263 7.016352 26 C 11.447896 10.017788 8.108747 7.268900 8.217840 27 C 12.705762 11.337843 9.343875 8.526349 9.411803 28 C 12.950602 11.765075 9.605051 8.810099 9.565668 29 C 11.978147 10.952366 8.692638 7.912044 8.561598 30 C 10.639406 9.582387 7.353481 6.541967 7.234271 31 C 14.320058 13.172522 10.977099 10.203318 10.918239 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495650 3.790259 2.785854 2.174474 35 H 5.600319 6.361672 6.130051 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926168 6.525935 5.653247 6.782086 38 H 11.434783 9.860144 8.145820 7.311016 8.350768 39 H 13.580042 12.127106 10.219591 9.409448 10.338421 40 H 12.354891 11.483826 9.146806 8.406742 8.935248 41 H 9.921548 9.028724 6.722765 5.934723 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149945 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490483 5.660487 6.077448 5.482472 4.278972 23 C 6.425020 7.621334 8.215996 7.780282 6.638339 24 C 6.538247 7.625975 7.990120 7.385092 6.286146 25 C 7.842084 8.841964 9.087648 8.420193 7.400005 26 C 8.953589 9.990830 10.330795 9.733760 8.704099 27 C 10.177521 11.152529 11.402543 10.760319 9.787861 28 C 10.418495 11.292356 11.372666 10.634982 9.745450 29 C 9.486975 10.295891 10.261439 9.451618 8.605320 30 C 8.164802 9.030068 9.062650 8.272150 7.356795 31 C 11.776949 12.603337 12.623071 11.864953 11.028469 32 H 4.726007 4.843611 5.036866 5.002032 4.807885 33 H 4.037811 5.143530 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854607 4.842170 3.898859 2.685430 37 H 7.280782 8.484300 9.157308 8.791689 7.663714 38 H 8.990060 10.095592 10.573044 10.066122 8.992891 39 H 11.052558 12.052054 12.362609 11.763467 10.779400 40 H 9.905857 10.617332 10.443685 9.568370 8.814513 41 H 7.506169 8.302374 8.221513 7.356869 6.481793 42 H 4.061853 5.006588 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941024 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722773 34 H 3.876854 4.596240 6.235723 6.578194 7.945115 35 H 6.007709 7.073561 9.162079 8.905101 9.943375 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185407 4.828123 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869242 6.057964 5.875225 7.070107 43 H 2.815467 3.532836 5.242858 5.441811 6.763529 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517034 33 H 9.586793 10.937110 11.481708 10.778543 9.407320 34 H 8.941332 10.220000 10.600929 9.782796 8.441399 35 H 11.182594 12.209932 12.128414 11.000795 9.855364 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266109 9.415770 9.528853 8.517132 7.231913 43 H 7.762887 9.016750 9.382264 8.580194 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901326 4.154378 0.000000 34 H 11.985871 5.007185 3.573409 0.000000 35 H 13.336402 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650591 5.403067 4.510846 5.826383 37 H 6.580425 10.670686 7.302289 6.983005 10.088276 38 H 4.567048 12.447910 9.324222 8.848919 11.452101 39 H 2.665268 14.561039 11.660776 11.026900 13.171063 40 H 2.667109 13.162235 11.397444 10.301406 11.126089 41 H 4.583271 10.751609 8.964010 7.896522 9.000861 42 H 10.851873 4.578636 3.826868 4.526045 6.125445 43 H 10.758287 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202237 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027064 8.431998 10.343418 8.858601 43 H 3.373228 6.062513 7.711333 9.831900 9.115271 41 42 43 41 H 0.000000 42 H 6.499069 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1994941013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1642998618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000045 0.000025 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2334 1816. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000937 -0.000000219 -0.000000541 2 9 -0.000001875 0.000002483 0.000000686 3 9 0.000000695 -0.000000011 0.000000284 4 8 -0.000001535 0.000000053 -0.000000584 5 1 -0.000001613 0.000000596 -0.000000292 6 7 -0.000002458 -0.000000303 -0.000001162 7 7 -0.000000986 -0.000000487 -0.000000688 8 7 -0.000001334 -0.000000616 -0.000000930 9 7 0.000000655 -0.000000285 0.000000068 10 7 0.000003722 -0.000000724 0.000001069 11 6 -0.000001783 -0.000000292 -0.000000864 12 6 -0.000002113 -0.000000516 -0.000001120 13 6 -0.000000700 -0.000000792 -0.000000757 14 6 -0.000000693 0.000000002 -0.000000261 15 6 -0.000000624 0.000000631 0.000000142 16 6 -0.000001283 0.000001299 0.000000260 17 6 -0.000001208 0.000001846 0.000000622 18 6 -0.000000481 0.000001902 0.000000908 19 6 0.000000198 0.000001399 0.000000820 20 6 0.000000141 0.000000602 0.000000434 21 6 0.000000002 -0.000000119 -0.000000143 22 6 -0.000000058 -0.000000206 -0.000000084 23 6 -0.000000351 -0.000000349 -0.000000350 24 6 0.000000539 -0.000000330 0.000000030 25 6 0.000001167 -0.000000427 0.000000214 26 6 0.000001036 -0.000000572 0.000000117 27 6 0.000001682 -0.000000652 0.000000301 28 6 0.000002501 -0.000000572 0.000000672 29 6 0.000002676 -0.000000461 0.000000794 30 6 0.000001994 -0.000000368 0.000000580 31 6 0.000003193 -0.000000656 0.000000911 32 1 -0.000001771 -0.000000162 -0.000000802 33 1 -0.000002488 -0.000000571 -0.000001337 34 1 -0.000001902 0.000001301 -0.000000008 35 1 -0.000000411 0.000002439 0.000001261 36 1 0.000000613 -0.000000196 0.000000141 37 1 -0.000000652 -0.000000392 -0.000000485 38 1 0.000000399 -0.000000595 -0.000000183 39 1 0.000001572 -0.000000734 0.000000204 40 1 0.000003288 -0.000000417 0.000001074 41 1 0.000002115 -0.000000290 0.000000683 42 1 -0.000000070 -0.000000993 -0.000000612 43 1 -0.000000863 -0.000001247 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003722 RMS 0.000001133 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 0.000000017 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 DE= -1.46D-11 DEPred=-7.91D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00359 0.00512 0.00603 0.00996 Eigenvalues --- 0.01149 0.01359 0.01501 0.01614 0.01839 Eigenvalues --- 0.01873 0.01890 0.01969 0.02087 0.02119 Eigenvalues --- 0.02123 0.02169 0.02183 0.02188 0.02206 Eigenvalues --- 0.02225 0.02228 0.02248 0.02254 0.02260 Eigenvalues --- 0.02283 0.02388 0.02478 0.02497 0.02510 Eigenvalues --- 0.02636 0.03615 0.04697 0.05370 0.05483 Eigenvalues --- 0.05830 0.06215 0.06420 0.07153 0.07386 Eigenvalues --- 0.07899 0.08343 0.09142 0.11872 0.12758 Eigenvalues --- 0.14492 0.15781 0.15865 0.15961 0.15991 Eigenvalues --- 0.16004 0.16006 0.16016 0.16043 0.16107 Eigenvalues --- 0.16118 0.16511 0.19854 0.21990 0.22245 Eigenvalues --- 0.22932 0.23061 0.23216 0.23672 0.23719 Eigenvalues --- 0.23846 0.24179 0.24397 0.24909 0.24995 Eigenvalues --- 0.25117 0.25367 0.25835 0.25942 0.26415 Eigenvalues --- 0.28393 0.28894 0.32724 0.33736 0.34695 Eigenvalues --- 0.34917 0.35490 0.35540 0.35785 0.35832 Eigenvalues --- 0.35876 0.35922 0.35947 0.36091 0.36231 Eigenvalues --- 0.36337 0.36492 0.36746 0.38379 0.40394 Eigenvalues --- 0.41447 0.41520 0.42149 0.42449 0.42966 Eigenvalues --- 0.43969 0.45244 0.45606 0.46263 0.46516 Eigenvalues --- 0.47004 0.47234 0.47280 0.48788 0.49507 Eigenvalues --- 0.50781 0.52221 0.52497 0.52812 0.53224 Eigenvalues --- 0.54160 0.55125 0.56181 0.56865 0.57913 Eigenvalues --- 0.60434 0.67434 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.79344800D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12412667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 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0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 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0.00000 1.01981 D45 0.10233 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 -0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 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D81 0.06570 -0.00000 0.00000 -0.00004 -0.00004 0.06566 D82 -3.07485 -0.00000 0.00000 -0.00004 -0.00004 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.115831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342314 7.762459 2 9 0 -0.198565 7.362745 1.421522 3 9 0 2.998689 10.100562 4.847679 4 8 0 2.761371 5.897940 5.089917 5 1 0 1.817864 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527509 7 7 0 4.819748 8.234200 2.561547 8 7 0 4.705050 7.231194 3.459929 9 7 0 1.903805 7.715300 8.766796 10 7 0 -0.137036 9.173427 15.922655 11 6 0 4.921956 7.579991 1.423053 12 6 0 4.727332 6.046984 2.824481 13 6 0 4.442727 7.513022 4.846432 14 6 0 2.948310 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345456 3.241154 17 6 0 0.552533 8.055220 2.301456 18 6 0 0.533896 9.447132 2.278534 19 6 0 1.343420 10.150886 3.152195 20 6 0 2.099717 9.442019 4.040773 21 6 0 2.594262 7.819432 6.500906 22 6 0 2.235039 7.103524 7.621654 23 6 0 1.793062 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080145 6.438972 12.146534 27 6 0 0.716227 6.910696 13.393869 28 6 0 0.545611 8.283467 13.591489 29 6 0 0.742722 9.176968 12.534288 30 6 0 1.106060 8.695202 11.291795 31 6 0 0.168949 8.774646 14.878380 32 1 0 5.042440 8.095787 0.484967 33 1 0 4.637785 5.109141 3.344172 34 1 0 1.259820 6.266843 3.208685 35 1 0 -0.156512 9.934273 1.596496 36 1 0 2.603948 8.893405 6.620754 37 1 0 1.641138 4.627630 9.985839 38 1 0 1.212600 5.375374 12.012430 39 1 0 0.565082 6.224203 14.213569 40 1 0 0.609992 10.237113 12.692026 41 1 0 1.260089 9.375414 10.467613 42 1 0 4.721546 8.543482 5.030349 43 1 0 5.030334 6.848484 5.476370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796602 4.445667 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670567 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308881 5.312048 3.615356 2.865714 3.618741 9 N 2.597881 7.648353 4.716748 4.190186 4.250629 10 N 9.321453 14.613871 11.547616 11.682371 11.604958 11 C 7.240079 5.125128 4.666938 4.576387 5.107713 12 C 5.576322 5.288098 4.849024 3.003234 3.661429 13 C 4.253506 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036909 2.343036 3.624140 2.777662 2.478676 17 C 6.325406 1.348316 4.080485 4.160329 3.809233 18 C 7.057928 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814515 2.846098 2.389759 2.693053 22 C 1.766830 6.665678 4.154556 2.853096 2.980786 23 C 1.678652 8.406930 6.564644 4.410237 4.357928 24 C 2.556950 8.548085 6.033688 4.880513 4.865577 25 C 3.983416 9.773867 7.039623 6.336657 6.296867 26 C 4.664210 10.840403 8.388166 7.274276 7.200623 27 C 6.039632 12.015752 9.403310 8.611847 8.530069 28 C 6.743860 12.227413 9.261405 9.103684 9.038989 29 C 6.300773 11.299159 8.063893 8.381267 8.345001 30 C 4.997099 10.044889 6.861757 7.002002 6.982327 31 C 8.165961 13.535714 10.506209 10.526637 10.454159 32 H 8.272191 5.374256 5.218171 5.589220 6.056386 33 H 5.035112 5.671472 5.464564 2.681560 3.335050 34 H 4.747761 2.553789 4.517452 2.435113 1.977297 35 H 8.051160 2.577817 4.533557 6.083585 5.787307 36 H 3.748382 6.101558 2.181019 3.367648 3.650546 37 H 2.409573 9.176758 7.628671 5.180605 5.083742 38 H 4.371182 10.867767 8.766480 7.112873 7.025184 39 H 6.721670 12.865299 10.424418 9.389950 9.291672 40 H 7.134289 11.659332 8.201116 9.013818 8.989847 41 H 4.953064 9.381379 5.927244 6.577712 6.589973 42 H 4.888586 6.214923 2.329399 3.293134 4.058866 43 H 3.913123 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020313 0.000000 10 N 15.524318 14.281843 13.510648 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317782 13 C 3.585136 2.425478 1.438969 4.675071 12.100160 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632710 12.028708 16 C 4.137483 3.714834 3.436530 5.573320 12.890406 17 C 4.755070 4.278879 4.389132 6.613781 13.684405 18 C 5.455487 4.463163 4.868737 6.853716 13.663348 19 C 5.522124 4.013403 4.463167 6.145718 12.893093 20 C 4.933897 3.323477 3.465962 5.035398 12.093566 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939848 6.815463 2.298285 7.751774 24 C 8.848852 7.973026 6.998012 1.333935 6.838069 25 C 10.268569 9.273354 8.358854 2.431347 5.370643 26 C 11.278234 10.444111 9.445881 3.705410 4.818492 27 C 12.592091 11.658891 10.709650 4.844331 3.498967 28 C 12.980661 11.829213 11.002578 5.044320 2.586962 29 C 12.120726 10.815105 10.091089 4.204591 3.500717 30 C 10.752888 9.498485 8.742664 2.823513 4.818594 31 C 14.382864 13.176736 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608447 14.054736 34 H 3.985874 4.118539 3.586461 5.779735 13.116572 35 H 6.248685 5.346469 5.866328 7.783440 14.346362 36 H 6.180527 4.671346 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665090 3.329981 7.685829 38 H 11.138342 10.512069 9.422662 4.060439 5.615744 39 H 13.397736 12.566299 11.566942 5.803697 3.480211 40 H 12.605589 11.151695 10.537394 4.841583 3.482304 41 H 10.143547 8.745251 8.097720 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752534 11.943407 43 H 4.000446 3.234308 2.078055 4.620980 11.884105 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662137 4.680224 3.817508 2.385234 18 C 4.844908 5.426230 5.061012 4.342826 2.786690 19 C 4.733429 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604888 23 C 8.793828 7.197694 5.618534 4.709741 5.822221 24 C 8.972151 7.615488 5.676489 4.774008 5.742962 25 C 10.327917 9.040837 6.996533 6.141263 7.016347 26 C 11.447904 10.017799 8.108762 7.268902 8.217830 27 C 12.705769 11.337853 9.343890 8.526350 9.411793 28 C 12.950603 11.765079 9.605056 8.810098 9.565662 29 C 11.978142 10.952363 8.692634 7.912042 8.561596 30 C 10.639401 9.582383 7.353475 6.541965 7.234271 31 C 14.320059 13.172526 10.977105 10.203318 10.918232 32 H 1.077297 3.125735 4.440907 5.197782 4.724347 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361674 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926172 6.525940 5.653247 6.782082 38 H 11.434797 9.860162 8.145844 7.311020 8.350756 39 H 13.580053 12.127120 10.219610 9.409450 10.338408 40 H 12.354882 11.483819 9.146796 8.406739 8.935249 41 H 9.921537 9.028714 6.722749 5.934719 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547502 4.675428 4.972216 4.267804 2.988247 22 C 4.490478 5.660482 6.077443 5.482469 4.278970 23 C 6.425012 7.621325 8.215987 7.780277 6.638336 24 C 6.538239 7.625965 7.990111 7.385085 6.286142 25 C 7.842075 8.841953 9.087636 8.420185 7.400000 26 C 8.953570 9.990805 10.330771 9.733744 8.704090 27 C 10.177502 11.152504 11.402518 10.760302 9.787852 28 C 10.418484 11.292341 11.372651 10.634971 9.745443 29 C 9.486973 10.295889 10.261437 9.451615 8.605318 30 C 8.164802 9.030070 9.062651 8.272150 7.356794 31 C 11.776938 12.603321 12.623055 11.864941 11.028462 32 H 4.726005 4.843610 5.036863 5.002028 4.807881 33 H 4.037814 5.143533 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280774 8.484290 9.157300 8.791683 7.663710 38 H 8.990034 10.095557 10.573012 10.066102 8.992881 39 H 11.052534 12.052021 12.362577 11.763446 10.779389 40 H 9.905862 10.617339 10.443691 9.568372 8.814513 41 H 7.506180 8.302389 8.221527 7.356878 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.296000 6.678931 7.273647 8.722778 34 H 3.876852 4.596236 6.235714 6.578186 7.945106 35 H 6.007707 7.073555 9.162069 8.905090 9.943361 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869245 6.057969 5.875231 7.070113 43 H 2.815469 3.532841 5.242866 5.441819 6.763538 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427268 13.666028 13.857764 12.839107 11.517028 33 H 9.586806 10.937122 11.481713 10.778543 9.407319 34 H 8.941312 10.219981 10.600919 9.782796 8.441400 35 H 11.182565 12.209902 12.128396 11.000792 9.855365 36 H 6.235420 7.305458 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266127 9.415787 9.528859 8.517126 7.231906 43 H 7.762911 9.016772 9.382274 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985860 5.007184 3.573413 0.000000 35 H 13.336382 5.625356 7.022931 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302294 6.982997 10.088265 38 H 4.567047 12.447921 9.324242 8.848891 11.452062 39 H 2.665268 14.561047 11.660792 11.026874 13.171023 40 H 2.667109 13.162226 11.397438 10.301411 11.126097 41 H 4.583271 10.751598 8.964002 7.896534 9.000878 42 H 10.851879 4.578636 3.826868 4.526046 6.125447 43 H 10.758296 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027069 8.432026 10.343441 8.858586 43 H 3.373228 6.062520 7.711370 9.831930 9.115258 41 42 43 41 H 0.000000 42 H 6.499048 0.000000 43 H 6.746305 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997164638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645222218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000037 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2522 1317. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000948 -0.000000214 -0.000000517 2 9 -0.000001857 0.000002510 0.000000710 3 9 0.000000696 -0.000000042 0.000000253 4 8 -0.000001453 0.000000035 -0.000000548 5 1 -0.000001655 0.000000615 -0.000000307 6 7 -0.000002443 -0.000000306 -0.000001217 7 7 -0.000001031 -0.000000477 -0.000000701 8 7 -0.000001274 -0.000000654 -0.000000925 9 7 0.000000682 -0.000000246 0.000000097 10 7 0.000003751 -0.000000727 0.000001073 11 6 -0.000001754 -0.000000305 -0.000000859 12 6 -0.000002152 -0.000000482 -0.000001103 13 6 -0.000000716 -0.000000788 -0.000000702 14 6 -0.000000756 -0.000000039 -0.000000260 15 6 -0.000000623 0.000000684 0.000000126 16 6 -0.000001336 0.000001298 0.000000169 17 6 -0.000001198 0.000001917 0.000000632 18 6 -0.000000456 0.000001859 0.000000922 19 6 0.000000192 0.000001226 0.000000812 20 6 0.000000142 0.000000720 0.000000484 21 6 0.000000021 -0.000000176 -0.000000181 22 6 -0.000000035 -0.000000204 -0.000000105 23 6 -0.000000369 -0.000000367 -0.000000345 24 6 0.000000449 -0.000000344 0.000000050 25 6 0.000001205 -0.000000419 0.000000209 26 6 0.000001035 -0.000000556 0.000000091 27 6 0.000001708 -0.000000608 0.000000304 28 6 0.000002523 -0.000000606 0.000000631 29 6 0.000002637 -0.000000467 0.000000814 30 6 0.000001999 -0.000000395 0.000000572 31 6 0.000003144 -0.000000643 0.000000922 32 1 -0.000001763 -0.000000168 -0.000000810 33 1 -0.000002492 -0.000000572 -0.000001332 34 1 -0.000001911 0.000001303 -0.000000010 35 1 -0.000000415 0.000002443 0.000001253 36 1 0.000000622 -0.000000148 0.000000163 37 1 -0.000000637 -0.000000391 -0.000000472 38 1 0.000000428 -0.000000611 -0.000000192 39 1 0.000001583 -0.000000736 0.000000217 40 1 0.000003281 -0.000000417 0.000001076 41 1 0.000002099 -0.000000283 0.000000674 42 1 -0.000000079 -0.000000965 -0.000000596 43 1 -0.000000846 -0.000001256 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003751 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000019 Search for a local minimum. Step number 33 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 33 DE= 1.91D-11 DEPred=-4.12D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00109 0.00355 0.00522 0.00608 0.00998 Eigenvalues --- 0.01153 0.01361 0.01503 0.01615 0.01839 Eigenvalues --- 0.01878 0.01887 0.01969 0.02085 0.02119 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02201 Eigenvalues --- 0.02225 0.02227 0.02248 0.02254 0.02260 Eigenvalues --- 0.02284 0.02384 0.02478 0.02498 0.02510 Eigenvalues --- 0.02640 0.03618 0.04695 0.05370 0.05484 Eigenvalues --- 0.05822 0.06209 0.06465 0.07170 0.07418 Eigenvalues --- 0.07898 0.08343 0.09137 0.11864 0.12756 Eigenvalues --- 0.14501 0.15780 0.15878 0.15960 0.15991 Eigenvalues --- 0.16005 0.16006 0.16017 0.16045 0.16107 Eigenvalues --- 0.16115 0.16516 0.19825 0.21982 0.22216 Eigenvalues --- 0.22927 0.23046 0.23229 0.23674 0.23738 Eigenvalues --- 0.23861 0.24185 0.24405 0.24908 0.25012 Eigenvalues --- 0.25116 0.25370 0.25835 0.25949 0.26411 Eigenvalues --- 0.28371 0.28896 0.32701 0.33774 0.34703 Eigenvalues --- 0.34922 0.35491 0.35576 0.35788 0.35832 Eigenvalues --- 0.35876 0.35926 0.35949 0.36097 0.36238 Eigenvalues --- 0.36339 0.36498 0.36745 0.38669 0.40415 Eigenvalues --- 0.41446 0.41521 0.42138 0.42403 0.42967 Eigenvalues --- 0.43971 0.45238 0.45649 0.46276 0.46523 Eigenvalues --- 0.46978 0.47228 0.47282 0.48775 0.49482 Eigenvalues --- 0.50718 0.52223 0.52490 0.52824 0.53305 Eigenvalues --- 0.54170 0.55152 0.56231 0.56890 0.57963 Eigenvalues --- 0.60433 0.67416 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.07051786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08521090D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00004 0.00004 -3.08649 D80 0.05611 0.00000 0.00000 0.00004 0.00004 0.05614 D81 0.06566 0.00000 0.00000 0.00004 0.00004 0.06570 D82 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-0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.846416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234288 5.342314 7.762456 2 9 0 -0.198558 7.362762 1.421509 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761357 5.897940 5.089915 5 1 0 1.817850 5.707480 5.021246 6 7 0 4.873586 6.227591 1.527514 7 7 0 4.819755 8.234191 2.561553 8 7 0 4.705049 7.231185 3.459934 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137022 9.173424 15.922661 11 6 0 4.921965 7.579982 1.423058 12 6 0 4.727325 6.046976 2.824485 13 6 0 4.442722 7.513014 4.846437 14 6 0 2.948303 7.290979 5.173659 15 6 0 2.060760 8.056274 4.149314 16 6 0 1.277396 7.345465 3.241147 17 6 0 0.552540 8.055234 2.301447 18 6 0 0.533910 9.447145 2.278527 19 6 0 1.343434 10.150894 3.152191 20 6 0 2.099724 9.442023 4.040771 21 6 0 2.594255 7.819431 6.500905 22 6 0 2.235029 7.103524 7.621653 23 6 0 1.793050 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083199 26 6 0 1.080186 6.438975 12.146545 27 6 0 0.716272 6.910698 13.393881 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742683 9.176964 12.534281 30 6 0 1.106018 8.695198 11.291787 31 6 0 0.168959 8.774643 14.878384 32 1 0 5.042456 8.095779 0.484973 33 1 0 4.637771 5.109132 3.344175 34 1 0 1.259816 6.266852 3.208677 35 1 0 -0.156492 9.934290 1.596486 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641121 4.627631 9.985837 38 1 0 1.212676 5.375380 12.012448 39 1 0 0.565163 6.224207 14.213590 40 1 0 0.609922 10.237105 12.692012 41 1 0 1.260014 9.375408 10.467596 42 1 0 4.721546 8.543473 5.030355 43 1 0 5.030324 6.848472 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670568 7 N 6.488219 5.219440 3.467849 4.010946 4.630961 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648360 4.716748 4.190186 4.250632 10 N 9.321452 14.613887 11.547618 11.682371 11.604962 11 C 7.240078 5.125128 4.666940 4.576388 5.107715 12 C 5.576319 5.288096 4.849025 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046017 4.812080 19 C 6.720909 3.625835 2.370046 4.883944 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665683 4.154555 2.853095 2.980787 23 C 1.678652 8.406940 6.564644 4.410237 4.357931 24 C 2.556950 8.548094 6.033688 4.880512 4.865580 25 C 3.983415 9.773878 7.039624 6.336657 6.296870 26 C 4.664210 10.840432 8.388164 7.274276 7.200633 27 C 6.039631 12.015780 9.403309 8.611847 8.530078 28 C 6.743859 12.227427 9.261407 9.103683 9.038993 29 C 6.300772 11.299157 8.063897 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535729 10.506211 10.526637 10.454162 32 H 8.272190 5.374256 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181019 3.367648 3.650546 37 H 2.409573 9.176768 7.628671 5.180605 5.083746 38 H 4.371180 10.867808 8.766475 7.112872 7.025200 39 H 6.721669 12.865337 10.424416 9.389950 9.291685 40 H 7.134288 11.659319 8.201122 9.013818 8.989841 41 H 4.953064 9.381357 5.927251 6.577711 6.589963 42 H 4.888583 6.214922 2.329400 3.293134 4.058866 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028714 16 C 4.137482 3.714834 3.436529 5.573325 12.890416 17 C 4.755070 4.278880 4.389132 6.613787 13.684419 18 C 5.455487 4.463164 4.868737 6.853722 13.663363 19 C 5.522124 4.013404 4.463167 6.145723 12.893103 20 C 4.933898 3.323479 3.465962 5.035400 12.093572 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848850 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278226 10.444101 9.445869 3.705409 4.818492 27 C 12.592083 11.658882 10.709639 4.844330 3.498967 28 C 12.980659 11.829211 11.002574 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500717 30 C 10.752892 9.498492 8.742670 2.823515 4.818594 31 C 14.382862 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054730 34 H 3.985873 4.118539 3.586461 5.779740 13.116582 35 H 6.248685 5.346469 5.866328 7.783447 14.346379 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844828 7.665087 3.329981 7.685825 38 H 11.138329 10.512052 9.422642 4.060437 5.615745 39 H 13.397725 12.566286 11.566926 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745265 8.097734 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752530 11.943402 43 H 4.000446 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426229 5.061011 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276057 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422951 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618530 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016351 26 C 11.447896 10.017788 8.108748 7.268900 8.217839 27 C 12.705762 11.337843 9.343876 8.526349 9.411802 28 C 12.950602 11.765076 9.605052 8.810099 9.565667 29 C 11.978147 10.952366 8.692639 7.912044 8.561597 30 C 10.639406 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495650 3.790260 2.785854 2.174474 35 H 5.600318 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525936 5.653247 6.782086 38 H 11.434783 9.860145 8.145821 7.311016 8.350767 39 H 13.580042 12.127106 10.219592 9.409448 10.338420 40 H 12.354891 11.483827 9.146808 8.406742 8.935247 41 H 9.921548 9.028724 6.722766 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490482 5.660486 6.077447 5.482472 4.278971 23 C 6.425018 7.621333 8.215995 7.780281 6.638339 24 C 6.538245 7.625973 7.990118 7.385091 6.286145 25 C 7.842083 8.841962 9.087646 8.420191 7.400004 26 C 8.953588 9.990828 10.330793 9.733758 8.704098 27 C 10.177519 11.152527 11.402541 10.760317 9.787861 28 C 10.418493 11.292353 11.372663 10.634981 9.745449 29 C 9.486973 10.295888 10.261436 9.451617 8.605319 30 C 8.164800 9.030066 9.062648 8.272149 7.356794 31 C 11.776947 12.603334 12.623069 11.864952 11.028468 32 H 4.726007 4.843611 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280781 8.484298 9.157307 8.791688 7.663713 38 H 8.990058 10.095590 10.573042 10.066121 8.992890 39 H 11.052556 12.052052 12.362607 11.763466 10.779400 40 H 9.905855 10.617330 10.443682 9.568368 8.814513 41 H 7.506167 8.302371 8.221510 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876854 4.596239 6.235721 6.578193 7.945113 35 H 6.007709 7.073560 9.162077 8.905099 9.943373 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185407 4.828123 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057964 5.875226 7.070108 43 H 2.815467 3.532837 5.242859 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517034 33 H 9.586794 10.937111 11.481709 10.778544 9.407321 34 H 8.941330 10.219998 10.600927 9.782794 8.441397 35 H 11.182591 12.209929 12.128411 11.000792 9.855361 36 H 6.235417 7.305456 7.293828 6.206005 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266110 9.415771 9.528854 8.517133 7.231915 43 H 7.762888 9.016752 9.382266 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901327 4.154378 0.000000 34 H 11.985869 5.007184 3.573410 0.000000 35 H 13.336399 5.625357 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580425 10.670686 7.302290 6.983004 10.088274 38 H 4.567048 12.447910 9.324223 8.848917 11.452098 39 H 2.665268 14.561039 11.660777 11.026898 13.171060 40 H 2.667109 13.162235 11.397445 10.301404 11.126086 41 H 4.583271 10.751608 8.964011 7.896520 9.000858 42 H 10.851874 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103252 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431999 10.343419 8.858602 43 H 3.373228 6.062514 7.711335 9.831901 9.115273 41 42 43 41 H 0.000000 42 H 6.499070 0.000000 43 H 6.746327 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995442937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643500532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000037 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3338 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3436 1157. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 -0.000000228 -0.000000503 2 9 -0.000001871 0.000002489 0.000000695 3 9 0.000000725 -0.000000009 0.000000306 4 8 -0.000001507 0.000000065 -0.000000592 5 1 -0.000001638 0.000000594 -0.000000297 6 7 -0.000002458 -0.000000290 -0.000001167 7 7 -0.000000989 -0.000000482 -0.000000693 8 7 -0.000001337 -0.000000626 -0.000000921 9 7 0.000000658 -0.000000274 0.000000099 10 7 0.000003731 -0.000000725 0.000001065 11 6 -0.000001774 -0.000000315 -0.000000865 12 6 -0.000002108 -0.000000504 -0.000001137 13 6 -0.000000712 -0.000000791 -0.000000741 14 6 -0.000000706 -0.000000004 -0.000000330 15 6 -0.000000602 0.000000605 0.000000169 16 6 -0.000001281 0.000001289 0.000000242 17 6 -0.000001214 0.000001885 0.000000616 18 6 -0.000000475 0.000001895 0.000000921 19 6 0.000000189 0.000001344 0.000000803 20 6 0.000000110 0.000000629 0.000000430 21 6 -0.000000007 -0.000000116 -0.000000099 22 6 -0.000000058 -0.000000206 -0.000000100 23 6 -0.000000346 -0.000000347 -0.000000374 24 6 0.000000538 -0.000000337 0.000000013 25 6 0.000001165 -0.000000424 0.000000207 26 6 0.000001038 -0.000000561 0.000000102 27 6 0.000001679 -0.000000645 0.000000307 28 6 0.000002508 -0.000000587 0.000000663 29 6 0.000002675 -0.000000455 0.000000796 30 6 0.000001994 -0.000000385 0.000000571 31 6 0.000003178 -0.000000652 0.000000925 32 1 -0.000001770 -0.000000162 -0.000000803 33 1 -0.000002490 -0.000000572 -0.000001333 34 1 -0.000001899 0.000001301 0.000000000 35 1 -0.000000410 0.000002434 0.000001255 36 1 0.000000611 -0.000000180 0.000000147 37 1 -0.000000647 -0.000000388 -0.000000491 38 1 0.000000402 -0.000000597 -0.000000178 39 1 0.000001572 -0.000000731 0.000000209 40 1 0.000003287 -0.000000415 0.000001077 41 1 0.000002115 -0.000000288 0.000000686 42 1 -0.000000074 -0.000000983 -0.000000609 43 1 -0.000000857 -0.000001253 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000014 Search for a local minimum. Step number 34 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 34 DE= -2.55D-11 DEPred=-3.85D-12 R= 6.62D+00 Trust test= 6.62D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00359 0.00514 0.00605 0.00993 Eigenvalues --- 0.01150 0.01357 0.01502 0.01615 0.01839 Eigenvalues --- 0.01874 0.01889 0.01968 0.02087 0.02120 Eigenvalues --- 0.02123 0.02167 0.02183 0.02188 0.02205 Eigenvalues --- 0.02225 0.02228 0.02249 0.02254 0.02261 Eigenvalues --- 0.02284 0.02389 0.02479 0.02497 0.02509 Eigenvalues --- 0.02642 0.03618 0.04700 0.05379 0.05486 Eigenvalues --- 0.05830 0.06215 0.06432 0.07188 0.07394 Eigenvalues --- 0.07898 0.08343 0.09138 0.11858 0.12753 Eigenvalues --- 0.14452 0.15784 0.15870 0.15960 0.15991 Eigenvalues --- 0.16004 0.16006 0.16018 0.16045 0.16106 Eigenvalues --- 0.16120 0.16523 0.19840 0.21981 0.22227 Eigenvalues --- 0.22931 0.23043 0.23240 0.23671 0.23719 Eigenvalues --- 0.23855 0.24187 0.24397 0.24913 0.25000 Eigenvalues --- 0.25108 0.25383 0.25840 0.25968 0.26424 Eigenvalues --- 0.28403 0.28913 0.32718 0.33745 0.34718 Eigenvalues --- 0.34923 0.35492 0.35545 0.35784 0.35830 Eigenvalues --- 0.35876 0.35925 0.35949 0.36097 0.36235 Eigenvalues --- 0.36338 0.36487 0.36725 0.38451 0.40419 Eigenvalues --- 0.41447 0.41506 0.42144 0.42448 0.42967 Eigenvalues --- 0.43981 0.45224 0.45608 0.46270 0.46522 Eigenvalues --- 0.46984 0.47221 0.47283 0.48701 0.49467 Eigenvalues --- 0.50666 0.52233 0.52491 0.52830 0.53328 Eigenvalues --- 0.54118 0.55107 0.56120 0.56890 0.57964 Eigenvalues --- 0.60443 0.67367 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.12686790D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11184275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 -0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00004 -0.00004 0.06566 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.201963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342314 7.762459 2 9 0 -0.198563 7.362746 1.421519 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761369 5.897940 5.089916 5 1 0 1.817862 5.707476 5.021251 6 7 0 4.873586 6.227598 1.527510 7 7 0 4.819749 8.234200 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921958 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824482 13 6 0 4.442726 7.513021 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149317 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055221 2.301454 18 6 0 0.533898 9.447133 2.278533 19 6 0 1.343421 10.150887 3.152194 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235037 7.103524 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080149 6.438973 12.146536 27 6 0 0.716232 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742719 9.176968 12.534288 30 6 0 1.106056 8.695201 11.291795 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042443 8.095787 0.484968 33 1 0 4.637784 5.109140 3.344172 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156509 9.934274 1.596493 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212608 5.375374 12.012432 39 1 0 0.565091 6.224203 14.213572 40 1 0 0.609985 10.237112 12.692025 41 1 0 1.260082 9.375413 10.467611 42 1 0 4.721545 8.543482 5.030351 43 1 0 5.030332 6.848483 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085795 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613875 11.547616 11.682371 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288098 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325407 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665679 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548087 6.033688 4.880513 4.865578 25 C 3.983416 9.773869 7.039623 6.336657 6.296867 26 C 4.664210 10.840408 8.388166 7.274276 7.200624 27 C 6.039632 12.015756 9.403310 8.611847 8.530070 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861757 7.002002 6.982327 31 C 8.165961 13.535718 10.506209 10.526637 10.454159 32 H 8.272191 5.374256 5.218171 5.589220 6.056386 33 H 5.035112 5.671472 5.464564 2.681559 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867773 8.766479 7.112873 7.025186 39 H 6.721670 12.865304 10.424418 9.389950 9.291674 40 H 7.134289 11.659333 8.201116 9.013818 8.989847 41 H 4.953064 9.381379 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281843 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632710 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890408 17 C 4.755070 4.278879 4.389132 6.613782 13.684408 18 C 5.455487 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592090 11.658890 10.709648 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779736 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138341 10.512067 9.422659 4.060439 5.615745 39 H 13.397735 12.566298 11.566940 5.803697 3.480211 40 H 12.605589 11.151696 10.537394 4.841583 3.482304 41 H 10.143548 8.745252 8.097721 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618534 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447903 10.017798 8.108760 7.268902 8.217832 27 C 12.705768 11.337852 9.343888 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561596 30 C 10.639401 9.582383 7.353475 6.541965 7.234271 31 C 14.320059 13.172525 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434795 9.860160 8.145841 7.311020 8.350757 39 H 13.580051 12.127119 10.219608 9.409450 10.338410 40 H 12.354882 11.483820 9.146796 8.406739 8.935249 41 H 9.921537 9.028715 6.722750 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425013 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953573 9.990809 10.330775 9.733746 8.704091 27 C 10.177505 11.152508 11.402522 10.760304 9.787854 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486974 10.295891 10.261438 9.451616 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356795 31 C 11.776940 12.603324 12.623058 11.864943 11.028463 32 H 4.726006 4.843610 5.036863 5.002029 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157301 8.791685 7.663711 38 H 8.990038 10.095562 10.573016 10.066105 8.992882 39 H 11.052537 12.052026 12.362581 11.763449 10.779391 40 H 9.905862 10.617340 10.443691 9.568372 8.814513 41 H 7.506180 8.302388 8.221527 7.356877 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057968 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857764 12.839108 11.517029 33 H 9.586804 10.937121 11.481713 10.778542 9.407318 34 H 8.941315 10.219984 10.600921 9.782797 8.441401 35 H 11.182569 12.209906 12.128399 11.000794 9.855366 36 H 6.235420 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266124 9.415784 9.528857 8.517126 7.231906 43 H 7.762908 9.016769 9.382272 8.580190 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985862 5.007184 3.573412 0.000000 35 H 13.336386 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447920 9.324239 8.848895 11.452067 39 H 2.665268 14.561046 11.660790 11.026878 13.171029 40 H 2.667109 13.162226 11.397439 10.301412 11.126098 41 H 4.583271 10.751599 8.964003 7.896533 9.000877 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027068 8.432023 10.343438 8.858587 43 H 3.373228 6.062519 7.711365 9.831926 9.115258 41 42 43 41 H 0.000000 42 H 6.499050 0.000000 43 H 6.746306 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996765176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644822760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000033 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1218 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3025 2927. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000214 -0.000000518 2 9 -0.000001864 0.000002501 0.000000702 3 9 0.000000698 -0.000000028 0.000000261 4 8 -0.000001466 0.000000052 -0.000000547 5 1 -0.000001646 0.000000612 -0.000000306 6 7 -0.000002446 -0.000000300 -0.000001196 7 7 -0.000001036 -0.000000478 -0.000000701 8 7 -0.000001279 -0.000000652 -0.000000912 9 7 0.000000668 -0.000000249 0.000000111 10 7 0.000003743 -0.000000725 0.000001076 11 6 -0.000001750 -0.000000309 -0.000000867 12 6 -0.000002152 -0.000000486 -0.000001118 13 6 -0.000000705 -0.000000789 -0.000000710 14 6 -0.000000739 -0.000000065 -0.000000281 15 6 -0.000000620 0.000000688 0.000000136 16 6 -0.000001334 0.000001282 0.000000182 17 6 -0.000001200 0.000001906 0.000000627 18 6 -0.000000452 0.000001890 0.000000925 19 6 0.000000200 0.000001221 0.000000824 20 6 0.000000131 0.000000725 0.000000453 21 6 0.000000017 -0.000000163 -0.000000149 22 6 -0.000000026 -0.000000212 -0.000000118 23 6 -0.000000366 -0.000000349 -0.000000340 24 6 0.000000461 -0.000000351 0.000000028 25 6 0.000001203 -0.000000425 0.000000215 26 6 0.000001037 -0.000000553 0.000000089 27 6 0.000001706 -0.000000613 0.000000306 28 6 0.000002518 -0.000000599 0.000000640 29 6 0.000002640 -0.000000466 0.000000811 30 6 0.000001999 -0.000000393 0.000000578 31 6 0.000003157 -0.000000649 0.000000911 32 1 -0.000001764 -0.000000164 -0.000000809 33 1 -0.000002492 -0.000000572 -0.000001330 34 1 -0.000001907 0.000001305 -0.000000008 35 1 -0.000000418 0.000002441 0.000001251 36 1 0.000000622 -0.000000157 0.000000157 37 1 -0.000000638 -0.000000391 -0.000000474 38 1 0.000000425 -0.000000610 -0.000000191 39 1 0.000001581 -0.000000734 0.000000214 40 1 0.000003281 -0.000000420 0.000001075 41 1 0.000002099 -0.000000284 0.000000676 42 1 -0.000000077 -0.000000970 -0.000000599 43 1 -0.000000852 -0.000001254 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 DE= 3.64D-12 DEPred=-3.20D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00523 0.00609 0.00994 Eigenvalues --- 0.01153 0.01358 0.01503 0.01615 0.01839 Eigenvalues --- 0.01878 0.01890 0.01968 0.02085 0.02119 Eigenvalues --- 0.02124 0.02163 0.02183 0.02188 0.02201 Eigenvalues --- 0.02225 0.02228 0.02249 0.02254 0.02261 Eigenvalues --- 0.02285 0.02386 0.02479 0.02498 0.02509 Eigenvalues --- 0.02646 0.03620 0.04698 0.05377 0.05488 Eigenvalues --- 0.05826 0.06214 0.06466 0.07198 0.07426 Eigenvalues --- 0.07897 0.08343 0.09134 0.11852 0.12751 Eigenvalues --- 0.14459 0.15782 0.15879 0.15960 0.15992 Eigenvalues --- 0.16004 0.16006 0.16019 0.16046 0.16105 Eigenvalues --- 0.16119 0.16532 0.19814 0.21974 0.22206 Eigenvalues --- 0.22925 0.23034 0.23241 0.23676 0.23733 Eigenvalues --- 0.23870 0.24193 0.24415 0.24910 0.25012 Eigenvalues --- 0.25107 0.25387 0.25842 0.25977 0.26423 Eigenvalues --- 0.28383 0.28921 0.32719 0.33780 0.34720 Eigenvalues --- 0.34926 0.35492 0.35574 0.35786 0.35830 Eigenvalues --- 0.35876 0.35927 0.35950 0.36102 0.36242 Eigenvalues --- 0.36339 0.36493 0.36724 0.38672 0.40432 Eigenvalues --- 0.41453 0.41514 0.42138 0.42417 0.42968 Eigenvalues --- 0.43971 0.45231 0.45644 0.46278 0.46530 Eigenvalues --- 0.46974 0.47214 0.47286 0.48680 0.49432 Eigenvalues --- 0.50653 0.52237 0.52489 0.52842 0.53372 Eigenvalues --- 0.54120 0.55115 0.56122 0.56913 0.57994 Eigenvalues --- 0.60445 0.67343 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.23063579D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08033267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06566 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-2.781182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234289 5.342314 7.762456 2 9 0 -0.198559 7.362762 1.421511 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761358 5.897940 5.089915 5 1 0 1.817851 5.707480 5.021247 6 7 0 4.873585 6.227591 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231185 3.459933 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137024 9.173424 15.922661 11 6 0 4.921964 7.579983 1.423058 12 6 0 4.727326 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055233 2.301449 18 6 0 0.533910 9.447145 2.278528 19 6 0 1.343434 10.150894 3.152191 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235030 7.103524 7.621653 23 6 0 1.793050 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080185 6.438975 12.146545 27 6 0 0.716270 6.910698 13.393881 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742685 9.176964 12.534281 30 6 0 1.106020 8.695198 11.291787 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042454 8.095779 0.484973 33 1 0 4.637772 5.109133 3.344174 34 1 0 1.259816 6.266852 3.208678 35 1 0 -0.156493 9.934290 1.596487 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985837 38 1 0 1.212673 5.375380 12.012447 39 1 0 0.565159 6.224207 14.213589 40 1 0 0.609924 10.237106 12.692012 41 1 0 1.260017 9.375409 10.467597 42 1 0 4.721546 8.543473 5.030355 43 1 0 5.030325 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312047 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613885 11.547618 11.682371 11.604962 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288096 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046017 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406939 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865580 25 C 3.983415 9.773877 7.039624 6.336657 6.296869 26 C 4.664210 10.840430 8.388164 7.274276 7.200632 27 C 6.039631 12.015778 9.403309 8.611847 8.530077 28 C 6.743859 12.227425 9.261407 9.103683 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535727 10.506211 10.526637 10.454162 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176767 7.628671 5.180605 5.083745 38 H 4.371180 10.867806 8.766475 7.112872 7.025199 39 H 6.721669 12.865335 10.424416 9.389950 9.291684 40 H 7.134288 11.659318 8.201122 9.013818 8.989841 41 H 4.953064 9.381357 5.927251 6.577711 6.589963 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028714 16 C 4.137482 3.714834 3.436529 5.573324 12.890415 17 C 4.755070 4.278880 4.389132 6.613786 13.684417 18 C 5.455487 4.463164 4.868737 6.853721 13.663361 19 C 5.522124 4.013404 4.463167 6.145722 12.893102 20 C 4.933898 3.323479 3.465962 5.035400 12.093572 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709639 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500717 30 C 10.752891 9.498492 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779740 13.116581 35 H 6.248685 5.346469 5.866328 7.783446 14.346377 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138329 10.512053 9.422643 4.060437 5.615745 39 H 13.397726 12.566287 11.566927 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745264 8.097734 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000446 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426229 5.061011 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016350 26 C 11.447897 10.017789 8.108749 7.268900 8.217838 27 C 12.705763 11.337844 9.343877 8.526349 9.411801 28 C 12.950602 11.765076 9.605052 8.810099 9.565667 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639406 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525937 5.653247 6.782085 38 H 11.434784 9.860146 8.145822 7.311016 8.350766 39 H 13.580043 12.127107 10.219593 9.409448 10.338419 40 H 12.354891 11.483827 9.146807 8.406742 8.935247 41 H 9.921547 9.028724 6.722766 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972217 4.267805 2.988247 22 C 4.490481 5.660486 6.077446 5.482471 4.278971 23 C 6.425018 7.621332 8.215994 7.780281 6.638339 24 C 6.538245 7.625972 7.990117 7.385090 6.286145 25 C 7.842082 8.841961 9.087645 8.420191 7.400004 26 C 8.953586 9.990826 10.330792 9.733757 8.704098 27 C 10.177518 11.152525 11.402539 10.760316 9.787860 28 C 10.418492 11.292352 11.372662 10.634980 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776946 12.603332 12.623067 11.864951 11.028468 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898859 2.685429 37 H 7.280780 8.484297 9.157306 8.791688 7.663713 38 H 8.990057 10.095588 10.573040 10.066120 8.992890 39 H 11.052555 12.052050 12.362604 11.763465 10.779399 40 H 9.905854 10.617329 10.443681 9.568367 8.814512 41 H 7.506167 8.302371 8.221510 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876854 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943371 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828123 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517033 33 H 9.586795 10.937112 11.481709 10.778545 9.407321 34 H 8.941329 10.219997 10.600926 9.782794 8.441397 35 H 11.182589 12.209927 12.128409 11.000791 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266111 9.415772 9.528854 8.517133 7.231915 43 H 7.762890 9.016753 9.382267 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336397 5.625357 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580425 10.670686 7.302291 6.983003 10.088273 38 H 4.567048 12.447910 9.324224 8.848916 11.452096 39 H 2.665268 14.561039 11.660778 11.026896 13.171057 40 H 2.667109 13.162235 11.397445 10.301403 11.126085 41 H 4.583271 10.751608 8.964011 7.896520 9.000857 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758289 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432000 10.343420 8.858602 43 H 3.373228 6.062515 7.711336 9.831903 9.115273 41 42 43 41 H 0.000000 42 H 6.499070 0.000000 43 H 6.746327 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995656790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643714384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000031 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2335 1503. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 -0.000000229 -0.000000496 2 9 -0.000001868 0.000002491 0.000000699 3 9 0.000000734 -0.000000003 0.000000308 4 8 -0.000001503 0.000000071 -0.000000587 5 1 -0.000001639 0.000000594 -0.000000298 6 7 -0.000002458 -0.000000288 -0.000001167 7 7 -0.000000996 -0.000000485 -0.000000695 8 7 -0.000001327 -0.000000627 -0.000000914 9 7 0.000000663 -0.000000274 0.000000107 10 7 0.000003733 -0.000000725 0.000001067 11 6 -0.000001770 -0.000000317 -0.000000870 12 6 -0.000002112 -0.000000503 -0.000001144 13 6 -0.000000713 -0.000000791 -0.000000741 14 6 -0.000000710 -0.000000010 -0.000000339 15 6 -0.000000601 0.000000602 0.000000168 16 6 -0.000001282 0.000001294 0.000000238 17 6 -0.000001214 0.000001894 0.000000617 18 6 -0.000000474 0.000001889 0.000000920 19 6 0.000000187 0.000001337 0.000000798 20 6 0.000000096 0.000000627 0.000000432 21 6 -0.000000011 -0.000000122 -0.000000086 22 6 -0.000000059 -0.000000201 -0.000000110 23 6 -0.000000348 -0.000000346 -0.000000370 24 6 0.000000530 -0.000000339 0.000000002 25 6 0.000001167 -0.000000426 0.000000209 26 6 0.000001038 -0.000000560 0.000000098 27 6 0.000001679 -0.000000643 0.000000308 28 6 0.000002507 -0.000000588 0.000000667 29 6 0.000002672 -0.000000454 0.000000797 30 6 0.000001995 -0.000000388 0.000000570 31 6 0.000003177 -0.000000653 0.000000920 32 1 -0.000001769 -0.000000161 -0.000000803 33 1 -0.000002489 -0.000000571 -0.000001332 34 1 -0.000001898 0.000001302 0.000000001 35 1 -0.000000408 0.000002432 0.000001256 36 1 0.000000613 -0.000000179 0.000000147 37 1 -0.000000643 -0.000000386 -0.000000493 38 1 0.000000405 -0.000000596 -0.000000178 39 1 0.000001574 -0.000000731 0.000000209 40 1 0.000003288 -0.000000416 0.000001078 41 1 0.000002115 -0.000000287 0.000000685 42 1 -0.000000075 -0.000000982 -0.000000608 43 1 -0.000000857 -0.000001253 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 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 36 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 36 DE= 7.73D-12 DEPred=-2.78D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00359 0.00515 0.00607 0.00989 Eigenvalues --- 0.01150 0.01355 0.01502 0.01615 0.01839 Eigenvalues --- 0.01875 0.01889 0.01967 0.02088 0.02120 Eigenvalues --- 0.02124 0.02165 0.02183 0.02188 0.02206 Eigenvalues --- 0.02225 0.02229 0.02250 0.02254 0.02261 Eigenvalues --- 0.02284 0.02391 0.02480 0.02498 0.02509 Eigenvalues --- 0.02649 0.03620 0.04702 0.05385 0.05489 Eigenvalues --- 0.05831 0.06219 0.06439 0.07210 0.07404 Eigenvalues --- 0.07898 0.08343 0.09134 0.11849 0.12749 Eigenvalues --- 0.14422 0.15784 0.15869 0.15961 0.15992 Eigenvalues --- 0.16004 0.16006 0.16018 0.16046 0.16104 Eigenvalues --- 0.16122 0.16540 0.19831 0.21973 0.22213 Eigenvalues --- 0.22932 0.23033 0.23250 0.23672 0.23721 Eigenvalues --- 0.23856 0.24195 0.24406 0.24916 0.25003 Eigenvalues --- 0.25097 0.25398 0.25845 0.25992 0.26436 Eigenvalues --- 0.28405 0.28935 0.32745 0.33754 0.34724 Eigenvalues --- 0.34925 0.35491 0.35547 0.35782 0.35827 Eigenvalues --- 0.35876 0.35924 0.35950 0.36102 0.36241 Eigenvalues --- 0.36336 0.36480 0.36707 0.38498 0.40434 Eigenvalues --- 0.41453 0.41507 0.42143 0.42468 0.42968 Eigenvalues --- 0.43979 0.45206 0.45611 0.46273 0.46527 Eigenvalues --- 0.46979 0.47207 0.47287 0.48600 0.49417 Eigenvalues --- 0.50634 0.52251 0.52489 0.52837 0.53383 Eigenvalues --- 0.54060 0.55064 0.56038 0.56912 0.57984 Eigenvalues --- 0.60451 0.67303 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.29691001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10802952D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-2.637636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362747 1.421518 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819749 8.234199 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533898 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080151 6.438973 12.146536 27 6 0 0.716234 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742717 9.176968 12.534287 30 6 0 1.106054 8.695201 11.291794 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042444 8.095787 0.484968 33 1 0 4.637783 5.109140 3.344172 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156508 9.934275 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212611 5.375375 12.012433 39 1 0 0.565094 6.224203 14.213572 40 1 0 0.609983 10.237112 12.692025 41 1 0 1.260079 9.375413 10.467611 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840409 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403309 8.611847 8.530070 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861757 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374256 5.218171 5.589220 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867775 8.766479 7.112873 7.025187 39 H 6.721670 12.865306 10.424418 9.389951 9.291675 40 H 7.134288 11.659332 8.201116 9.013818 8.989847 41 H 4.953064 9.381378 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512066 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745252 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108760 7.268902 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978143 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434795 9.860160 8.145840 7.311019 8.350758 39 H 13.580051 12.127118 10.219607 9.409450 10.338410 40 H 12.354883 11.483820 9.146796 8.406739 8.935249 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087639 8.420186 7.400001 26 C 8.953574 9.990810 10.330776 9.733746 8.704092 27 C 10.177506 11.152509 11.402523 10.760305 9.787854 28 C 10.418486 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295891 10.261438 9.451616 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990039 10.095563 10.573017 10.066105 8.992882 39 H 11.052538 12.052027 12.362582 11.763450 10.779391 40 H 9.905862 10.617340 10.443691 9.568372 8.814513 41 H 7.506180 8.302388 8.221526 7.356877 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185410 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778542 9.407318 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182570 12.209907 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266124 9.415783 9.528857 8.517126 7.231906 43 H 7.762907 9.016768 9.382272 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447920 9.324239 8.848896 11.452068 39 H 2.665268 14.561046 11.660790 11.026879 13.171030 40 H 2.667109 13.162227 11.397439 10.301412 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432021 10.343437 8.858587 43 H 3.373228 6.062518 7.711364 9.831925 9.115259 41 42 43 41 H 0.000000 42 H 6.499050 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996611686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644669273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000030 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1156 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2426 2203. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000213 -0.000000523 2 9 -0.000001866 0.000002499 0.000000700 3 9 0.000000696 -0.000000026 0.000000263 4 8 -0.000001475 0.000000057 -0.000000548 5 1 -0.000001641 0.000000611 -0.000000307 6 7 -0.000002447 -0.000000300 -0.000001188 7 7 -0.000001037 -0.000000479 -0.000000701 8 7 -0.000001282 -0.000000650 -0.000000908 9 7 0.000000662 -0.000000249 0.000000109 10 7 0.000003741 -0.000000724 0.000001078 11 6 -0.000001749 -0.000000307 -0.000000868 12 6 -0.000002152 -0.000000489 -0.000001123 13 6 -0.000000703 -0.000000788 -0.000000713 14 6 -0.000000735 -0.000000070 -0.000000284 15 6 -0.000000622 0.000000693 0.000000135 16 6 -0.000001330 0.000001281 0.000000191 17 6 -0.000001201 0.000001899 0.000000626 18 6 -0.000000453 0.000001900 0.000000926 19 6 0.000000205 0.000001219 0.000000832 20 6 0.000000129 0.000000722 0.000000442 21 6 0.000000015 -0.000000161 -0.000000138 22 6 -0.000000021 -0.000000211 -0.000000125 23 6 -0.000000365 -0.000000347 -0.000000337 24 6 0.000000468 -0.000000350 0.000000025 25 6 0.000001201 -0.000000426 0.000000219 26 6 0.000001037 -0.000000553 0.000000090 27 6 0.000001705 -0.000000615 0.000000308 28 6 0.000002516 -0.000000596 0.000000644 29 6 0.000002642 -0.000000465 0.000000810 30 6 0.000001998 -0.000000390 0.000000580 31 6 0.000003162 -0.000000652 0.000000905 32 1 -0.000001765 -0.000000164 -0.000000808 33 1 -0.000002492 -0.000000571 -0.000001330 34 1 -0.000001906 0.000001306 -0.000000007 35 1 -0.000000418 0.000002440 0.000001250 36 1 0.000000623 -0.000000162 0.000000155 37 1 -0.000000639 -0.000000393 -0.000000474 38 1 0.000000424 -0.000000610 -0.000000191 39 1 0.000001581 -0.000000734 0.000000213 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002099 -0.000000285 0.000000676 42 1 -0.000000077 -0.000000973 -0.000000600 43 1 -0.000000854 -0.000001253 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000013 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 37 DE= 1.00D-11 DEPred=-2.64D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00523 0.00610 0.00990 Eigenvalues --- 0.01153 0.01356 0.01503 0.01615 0.01839 Eigenvalues --- 0.01878 0.01891 0.01967 0.02086 0.02120 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02203 Eigenvalues --- 0.02225 0.02228 0.02250 0.02254 0.02261 Eigenvalues --- 0.02285 0.02388 0.02480 0.02499 0.02509 Eigenvalues --- 0.02652 0.03621 0.04700 0.05383 0.05491 Eigenvalues --- 0.05827 0.06219 0.06467 0.07217 0.07431 Eigenvalues --- 0.07899 0.08343 0.09131 0.11843 0.12747 Eigenvalues --- 0.14427 0.15784 0.15878 0.15961 0.15992 Eigenvalues --- 0.16004 0.16006 0.16019 0.16047 0.16103 Eigenvalues --- 0.16121 0.16546 0.19813 0.21966 0.22194 Eigenvalues --- 0.22925 0.23026 0.23248 0.23678 0.23733 Eigenvalues --- 0.23871 0.24199 0.24423 0.24912 0.25012 Eigenvalues --- 0.25097 0.25402 0.25846 0.26002 0.26436 Eigenvalues --- 0.28384 0.28945 0.32749 0.33788 0.34722 Eigenvalues --- 0.34927 0.35491 0.35574 0.35784 0.35827 Eigenvalues --- 0.35876 0.35926 0.35950 0.36106 0.36247 Eigenvalues --- 0.36338 0.36486 0.36706 0.38673 0.40446 Eigenvalues --- 0.41460 0.41517 0.42137 0.42448 0.42969 Eigenvalues --- 0.43966 0.45222 0.45647 0.46280 0.46534 Eigenvalues --- 0.46971 0.47202 0.47290 0.48574 0.49391 Eigenvalues --- 0.50626 0.52252 0.52488 0.52850 0.53401 Eigenvalues --- 0.54062 0.55067 0.56041 0.56933 0.58011 Eigenvalues --- 0.60454 0.67285 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.63155739D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07937303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 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1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.307827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198559 7.362761 1.421511 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817851 5.707479 5.021247 6 7 0 4.873585 6.227591 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231185 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173424 15.922660 11 6 0 4.921964 7.579983 1.423057 12 6 0 4.727326 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055233 2.301449 18 6 0 0.533909 9.447144 2.278528 19 6 0 1.343433 10.150894 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080183 6.438975 12.146544 27 6 0 0.716269 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742686 9.176964 12.534281 30 6 0 1.106021 8.695199 11.291787 31 6 0 0.168958 8.774644 14.878384 32 1 0 5.042454 8.095779 0.484972 33 1 0 4.637772 5.109133 3.344174 34 1 0 1.259816 6.266852 3.208678 35 1 0 -0.156494 9.934289 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985837 38 1 0 1.212671 5.375380 12.012447 39 1 0 0.565156 6.224207 14.213588 40 1 0 0.609927 10.237106 12.692013 41 1 0 1.260020 9.375409 10.467597 42 1 0 4.721546 8.543473 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547618 11.682371 11.604961 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046017 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865580 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840429 8.388164 7.274276 7.200632 27 C 6.039631 12.015777 9.403309 8.611847 8.530077 28 C 6.743859 12.227424 9.261407 9.103683 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535727 10.506211 10.526637 10.454162 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176767 7.628671 5.180605 5.083745 38 H 4.371180 10.867804 8.766475 7.112872 7.025198 39 H 6.721669 12.865333 10.424416 9.389950 9.291684 40 H 7.134288 11.659318 8.201122 9.013818 8.989841 41 H 4.953064 9.381358 5.927251 6.577711 6.589963 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613786 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013404 4.463167 6.145722 12.893102 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500717 30 C 10.752891 9.498491 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346376 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138330 10.512053 9.422644 4.060437 5.615745 39 H 13.397726 12.566288 11.566928 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745264 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017789 8.108749 7.268900 8.217838 27 C 12.705763 11.337844 9.343878 8.526349 9.411801 28 C 12.950602 11.765076 9.605053 8.810099 9.565667 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639405 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434784 9.860147 8.145823 7.311016 8.350766 39 H 13.580043 12.127108 10.219593 9.409448 10.338418 40 H 12.354890 11.483827 9.146807 8.406742 8.935247 41 H 9.921547 9.028724 6.722765 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621332 8.215993 7.780281 6.638338 24 C 6.538244 7.625972 7.990117 7.385090 6.286145 25 C 7.842081 8.841961 9.087644 8.420190 7.400004 26 C 8.953586 9.990825 10.330791 9.733757 8.704097 27 C 10.177517 11.152524 11.402538 10.760316 9.787860 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776946 12.603332 12.623066 11.864950 11.028467 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898858 2.685429 37 H 7.280780 8.484297 9.157306 8.791687 7.663713 38 H 8.990056 10.095586 10.573039 10.066119 8.992889 39 H 11.052554 12.052048 12.362603 11.763464 10.779399 40 H 9.905854 10.617329 10.443681 9.568367 8.814512 41 H 7.506167 8.302372 8.221511 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828123 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666024 13.857764 12.839112 11.517033 33 H 9.586795 10.937112 11.481709 10.778545 9.407321 34 H 8.941328 10.219996 10.600926 9.782794 8.441397 35 H 11.182588 12.209926 12.128408 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266111 9.415772 9.528855 8.517133 7.231914 43 H 7.762891 9.016754 9.382267 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336396 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983003 10.088272 38 H 4.567048 12.447911 9.324225 8.848915 11.452094 39 H 2.665268 14.561039 11.660779 11.026895 13.171056 40 H 2.667109 13.162234 11.397444 10.301403 11.126085 41 H 4.583271 10.751608 8.964011 7.896521 9.000858 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432001 10.343421 8.858601 43 H 3.373228 6.062515 7.711338 9.831904 9.115272 41 42 43 41 H 0.000000 42 H 6.499069 0.000000 43 H 6.746326 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995753671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643811264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000028 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 763 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2712 1645. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000230 -0.000000495 2 9 -0.000001868 0.000002492 0.000000700 3 9 0.000000738 0.000000001 0.000000308 4 8 -0.000001502 0.000000073 -0.000000583 5 1 -0.000001637 0.000000595 -0.000000299 6 7 -0.000002458 -0.000000289 -0.000001167 7 7 -0.000001000 -0.000000490 -0.000000696 8 7 -0.000001321 -0.000000627 -0.000000908 9 7 0.000000666 -0.000000274 0.000000109 10 7 0.000003733 -0.000000725 0.000001069 11 6 -0.000001767 -0.000000315 -0.000000874 12 6 -0.000002115 -0.000000503 -0.000001146 13 6 -0.000000712 -0.000000792 -0.000000742 14 6 -0.000000711 -0.000000012 -0.000000339 15 6 -0.000000603 0.000000604 0.000000164 16 6 -0.000001282 0.000001297 0.000000237 17 6 -0.000001213 0.000001898 0.000000617 18 6 -0.000000472 0.000001886 0.000000921 19 6 0.000000186 0.000001335 0.000000795 20 6 0.000000089 0.000000624 0.000000433 21 6 -0.000000012 -0.000000125 -0.000000082 22 6 -0.000000061 -0.000000199 -0.000000112 23 6 -0.000000348 -0.000000347 -0.000000367 24 6 0.000000524 -0.000000339 -0.000000002 25 6 0.000001168 -0.000000427 0.000000211 26 6 0.000001038 -0.000000561 0.000000098 27 6 0.000001679 -0.000000640 0.000000309 28 6 0.000002505 -0.000000587 0.000000669 29 6 0.000002670 -0.000000455 0.000000798 30 6 0.000001996 -0.000000386 0.000000571 31 6 0.000003179 -0.000000655 0.000000913 32 1 -0.000001768 -0.000000161 -0.000000803 33 1 -0.000002488 -0.000000570 -0.000001332 34 1 -0.000001898 0.000001303 -0.000000000 35 1 -0.000000407 0.000002431 0.000001256 36 1 0.000000614 -0.000000179 0.000000146 37 1 -0.000000641 -0.000000385 -0.000000492 38 1 0.000000406 -0.000000597 -0.000000178 39 1 0.000001574 -0.000000731 0.000000208 40 1 0.000003288 -0.000000416 0.000001077 41 1 0.000002115 -0.000000287 0.000000684 42 1 -0.000000076 -0.000000983 -0.000000607 43 1 -0.000000857 -0.000001252 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 38 DE= -1.50D-11 DEPred=-2.31D-12 R= 6.50D+00 Trust test= 6.50D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00516 0.00608 0.00986 Eigenvalues --- 0.01151 0.01352 0.01503 0.01615 0.01839 Eigenvalues --- 0.01875 0.01889 0.01966 0.02088 0.02120 Eigenvalues --- 0.02124 0.02162 0.02183 0.02188 0.02207 Eigenvalues --- 0.02225 0.02229 0.02251 0.02255 0.02262 Eigenvalues --- 0.02285 0.02393 0.02480 0.02498 0.02509 Eigenvalues --- 0.02655 0.03621 0.04704 0.05390 0.05491 Eigenvalues --- 0.05831 0.06224 0.06444 0.07225 0.07410 Eigenvalues --- 0.07899 0.08343 0.09132 0.11841 0.12745 Eigenvalues --- 0.14392 0.15784 0.15868 0.15962 0.15992 Eigenvalues --- 0.16004 0.16007 0.16019 0.16047 0.16102 Eigenvalues --- 0.16125 0.16554 0.19825 0.21965 0.22200 Eigenvalues --- 0.22932 0.23026 0.23261 0.23673 0.23723 Eigenvalues --- 0.23858 0.24202 0.24414 0.24917 0.25005 Eigenvalues --- 0.25087 0.25413 0.25849 0.26017 0.26451 Eigenvalues --- 0.28404 0.28958 0.32771 0.33757 0.34726 Eigenvalues --- 0.34926 0.35491 0.35552 0.35779 0.35825 Eigenvalues --- 0.35876 0.35924 0.35950 0.36106 0.36246 Eigenvalues --- 0.36335 0.36472 0.36691 0.38516 0.40450 Eigenvalues --- 0.41453 0.41508 0.42140 0.42496 0.42969 Eigenvalues --- 0.43968 0.45195 0.45621 0.46275 0.46531 Eigenvalues --- 0.46976 0.47196 0.47291 0.48496 0.49386 Eigenvalues --- 0.50609 0.52264 0.52488 0.52843 0.53415 Eigenvalues --- 0.54002 0.55024 0.55989 0.56931 0.57996 Eigenvalues --- 0.60460 0.67253 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.86266301D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10708063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.310485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362747 1.421518 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080151 6.438973 12.146536 27 6 0 0.716234 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742717 9.176968 12.534287 30 6 0 1.106054 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095787 0.484969 33 1 0 4.637783 5.109140 3.344172 34 1 0 1.259820 6.266845 3.208683 35 1 0 -0.156508 9.934275 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212612 5.375375 12.012433 39 1 0 0.565096 6.224204 14.213573 40 1 0 0.609982 10.237112 12.692024 41 1 0 1.260077 9.375413 10.467611 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010945 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403309 8.611847 8.530070 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589220 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867776 8.766479 7.112873 7.025187 39 H 6.721670 12.865307 10.424418 9.389951 9.291675 40 H 7.134288 11.659332 8.201116 9.013818 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444109 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512066 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745252 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268902 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952363 8.692634 7.912043 8.561597 30 C 10.639401 9.582384 7.353475 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434795 9.860159 8.145840 7.311019 8.350758 39 H 13.580051 12.127118 10.219607 9.409450 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953574 9.990810 10.330776 9.733747 8.704092 27 C 10.177506 11.152509 11.402523 10.760305 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295891 10.261438 9.451616 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990039 10.095564 10.573018 10.066106 8.992882 39 H 11.052539 12.052027 12.362583 11.763450 10.779391 40 H 9.905862 10.617339 10.443691 9.568372 8.814513 41 H 7.506179 8.302387 8.221526 7.356877 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778543 9.407319 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182570 12.209908 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762906 9.016768 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561046 11.660790 11.026879 13.171031 40 H 2.667109 13.162227 11.397439 10.301412 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432021 10.343437 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996548106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644605695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000028 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3041 2917. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000212 -0.000000527 2 9 -0.000001867 0.000002498 0.000000699 3 9 0.000000693 -0.000000025 0.000000263 4 8 -0.000001479 0.000000058 -0.000000550 5 1 -0.000001638 0.000000611 -0.000000307 6 7 -0.000002448 -0.000000302 -0.000001185 7 7 -0.000001037 -0.000000480 -0.000000701 8 7 -0.000001284 -0.000000648 -0.000000909 9 7 0.000000660 -0.000000249 0.000000106 10 7 0.000003740 -0.000000724 0.000001078 11 6 -0.000001749 -0.000000306 -0.000000868 12 6 -0.000002151 -0.000000491 -0.000001124 13 6 -0.000000701 -0.000000787 -0.000000715 14 6 -0.000000734 -0.000000069 -0.000000282 15 6 -0.000000624 0.000000696 0.000000132 16 6 -0.000001327 0.000001281 0.000000197 17 6 -0.000001202 0.000001894 0.000000625 18 6 -0.000000454 0.000001905 0.000000926 19 6 0.000000208 0.000001220 0.000000837 20 6 0.000000131 0.000000718 0.000000439 21 6 0.000000014 -0.000000160 -0.000000133 22 6 -0.000000019 -0.000000209 -0.000000129 23 6 -0.000000364 -0.000000348 -0.000000336 24 6 0.000000471 -0.000000348 0.000000025 25 6 0.000001199 -0.000000426 0.000000220 26 6 0.000001037 -0.000000554 0.000000091 27 6 0.000001705 -0.000000617 0.000000308 28 6 0.000002515 -0.000000594 0.000000645 29 6 0.000002643 -0.000000465 0.000000808 30 6 0.000001998 -0.000000389 0.000000581 31 6 0.000003163 -0.000000652 0.000000905 32 1 -0.000001765 -0.000000163 -0.000000808 33 1 -0.000002492 -0.000000571 -0.000001331 34 1 -0.000001905 0.000001305 -0.000000007 35 1 -0.000000418 0.000002440 0.000001249 36 1 0.000000623 -0.000000165 0.000000155 37 1 -0.000000639 -0.000000394 -0.000000473 38 1 0.000000423 -0.000000609 -0.000000190 39 1 0.000001581 -0.000000733 0.000000213 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002099 -0.000000285 0.000000676 42 1 -0.000000077 -0.000000975 -0.000000601 43 1 -0.000000855 -0.000001252 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003740 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000012 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 39 DE= 1.64D-11 DEPred=-2.31D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00611 0.00986 Eigenvalues --- 0.01154 0.01353 0.01503 0.01615 0.01840 Eigenvalues --- 0.01878 0.01892 0.01966 0.02086 0.02120 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02204 Eigenvalues --- 0.02225 0.02228 0.02251 0.02255 0.02261 Eigenvalues --- 0.02286 0.02390 0.02480 0.02499 0.02509 Eigenvalues --- 0.02658 0.03622 0.04701 0.05387 0.05493 Eigenvalues --- 0.05828 0.06225 0.06470 0.07230 0.07435 Eigenvalues --- 0.07899 0.08343 0.09128 0.11838 0.12743 Eigenvalues --- 0.14398 0.15784 0.15877 0.15961 0.15992 Eigenvalues --- 0.16004 0.16007 0.16020 0.16047 0.16101 Eigenvalues --- 0.16125 0.16561 0.19808 0.21958 0.22186 Eigenvalues --- 0.22925 0.23020 0.23258 0.23678 0.23734 Eigenvalues --- 0.23873 0.24205 0.24431 0.24914 0.25012 Eigenvalues --- 0.25090 0.25416 0.25850 0.26028 0.26451 Eigenvalues --- 0.28385 0.28969 0.32773 0.33791 0.34722 Eigenvalues --- 0.34928 0.35491 0.35578 0.35781 0.35825 Eigenvalues --- 0.35876 0.35925 0.35950 0.36110 0.36251 Eigenvalues --- 0.36337 0.36478 0.36691 0.38666 0.40460 Eigenvalues --- 0.41463 0.41512 0.42136 0.42477 0.42970 Eigenvalues --- 0.43955 0.45214 0.45653 0.46282 0.46536 Eigenvalues --- 0.46968 0.47192 0.47294 0.48468 0.49367 Eigenvalues --- 0.50608 0.52265 0.52486 0.52857 0.53422 Eigenvalues --- 0.54009 0.55025 0.56003 0.56950 0.58026 Eigenvalues --- 0.60464 0.67240 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.34919793D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07961258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 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1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.057564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198559 7.362761 1.421512 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579983 1.423057 12 6 0 4.727326 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055232 2.301449 18 6 0 0.533908 9.447144 2.278528 19 6 0 1.343433 10.150894 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080182 6.438975 12.146544 27 6 0 0.716267 6.910697 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742687 9.176964 12.534281 30 6 0 1.106023 8.695199 11.291787 31 6 0 0.168957 8.774644 14.878384 32 1 0 5.042454 8.095780 0.484972 33 1 0 4.637773 5.109133 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934289 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212668 5.375379 12.012446 39 1 0 0.565154 6.224207 14.213587 40 1 0 0.609929 10.237106 12.692013 41 1 0 1.260022 9.375409 10.467598 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547618 11.682371 11.604961 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046017 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840428 8.388164 7.274276 7.200632 27 C 6.039631 12.015776 9.403309 8.611847 8.530076 28 C 6.743859 12.227424 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867803 8.766476 7.112872 7.025198 39 H 6.721669 12.865332 10.424416 9.389950 9.291684 40 H 7.134288 11.659319 8.201122 9.013818 8.989842 41 H 4.953064 9.381358 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013404 4.463167 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204593 3.500717 30 C 10.752891 9.498491 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346376 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138330 10.512054 9.422644 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605595 11.151705 10.537404 4.841585 3.482304 41 H 10.143555 8.745263 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541967 7.234270 31 C 14.320059 13.172523 10.977102 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434785 9.860147 8.145824 7.311016 8.350766 39 H 13.580043 12.127108 10.219594 9.409448 10.338418 40 H 12.354890 11.483826 9.146807 8.406742 8.935247 41 H 9.921546 9.028723 6.722765 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625972 7.990117 7.385090 6.286145 25 C 7.842081 8.841960 9.087644 8.420190 7.400004 26 C 8.953585 9.990825 10.330790 9.733756 8.704097 27 C 10.177517 11.152523 11.402537 10.760315 9.787859 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623066 11.864950 11.028467 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990055 10.095585 10.573038 10.066119 8.992889 39 H 11.052553 12.052047 12.362602 11.763463 10.779398 40 H 9.905855 10.617329 10.443681 9.568367 8.814512 41 H 7.506168 8.302372 8.221511 7.356868 6.481792 42 H 4.061854 5.006588 5.091707 4.186041 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937112 11.481709 10.778544 9.407321 34 H 8.941327 10.219996 10.600925 9.782794 8.441397 35 H 11.182587 12.209925 12.128408 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231914 43 H 7.762891 9.016754 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983003 10.088272 38 H 4.567048 12.447911 9.324225 8.848914 11.452093 39 H 2.665268 14.561040 11.660779 11.026894 13.171054 40 H 2.667109 13.162234 11.397444 10.301404 11.126085 41 H 4.583271 10.751607 8.964010 7.896521 9.000858 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432002 10.343422 8.858601 43 H 3.373228 6.062515 7.711339 9.831905 9.115272 41 42 43 41 H 0.000000 42 H 6.499068 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995799919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643857512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2854 2707. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2762. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000231 -0.000000496 2 9 -0.000001868 0.000002492 0.000000700 3 9 0.000000739 0.000000002 0.000000307 4 8 -0.000001502 0.000000074 -0.000000581 5 1 -0.000001636 0.000000595 -0.000000299 6 7 -0.000002458 -0.000000290 -0.000001167 7 7 -0.000001003 -0.000000493 -0.000000697 8 7 -0.000001318 -0.000000626 -0.000000905 9 7 0.000000668 -0.000000274 0.000000108 10 7 0.000003732 -0.000000724 0.000001070 11 6 -0.000001765 -0.000000312 -0.000000876 12 6 -0.000002117 -0.000000502 -0.000001147 13 6 -0.000000711 -0.000000793 -0.000000743 14 6 -0.000000711 -0.000000013 -0.000000337 15 6 -0.000000605 0.000000608 0.000000161 16 6 -0.000001282 0.000001298 0.000000238 17 6 -0.000001213 0.000001899 0.000000617 18 6 -0.000000471 0.000001886 0.000000921 19 6 0.000000186 0.000001333 0.000000795 20 6 0.000000086 0.000000623 0.000000435 21 6 -0.000000013 -0.000000127 -0.000000081 22 6 -0.000000062 -0.000000197 -0.000000113 23 6 -0.000000348 -0.000000347 -0.000000366 24 6 0.000000521 -0.000000339 -0.000000003 25 6 0.000001169 -0.000000428 0.000000212 26 6 0.000001037 -0.000000561 0.000000099 27 6 0.000001680 -0.000000637 0.000000310 28 6 0.000002505 -0.000000587 0.000000671 29 6 0.000002669 -0.000000456 0.000000800 30 6 0.000001996 -0.000000385 0.000000572 31 6 0.000003181 -0.000000657 0.000000909 32 1 -0.000001768 -0.000000162 -0.000000803 33 1 -0.000002488 -0.000000570 -0.000001332 34 1 -0.000001898 0.000001303 -0.000000001 35 1 -0.000000406 0.000002431 0.000001256 36 1 0.000000615 -0.000000180 0.000000146 37 1 -0.000000641 -0.000000386 -0.000000491 38 1 0.000000407 -0.000000597 -0.000000179 39 1 0.000001575 -0.000000731 0.000000208 40 1 0.000003288 -0.000000417 0.000001077 41 1 0.000002115 -0.000000287 0.000000683 42 1 -0.000000076 -0.000000984 -0.000000606 43 1 -0.000000857 -0.000001252 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000012 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 40 DE= -1.50D-11 DEPred=-2.06D-12 R= 7.29D+00 Trust test= 7.29D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00517 0.00609 0.00982 Eigenvalues --- 0.01151 0.01350 0.01503 0.01615 0.01840 Eigenvalues --- 0.01875 0.01890 0.01965 0.02088 0.02120 Eigenvalues --- 0.02124 0.02160 0.02183 0.02188 0.02208 Eigenvalues --- 0.02225 0.02229 0.02252 0.02255 0.02263 Eigenvalues --- 0.02285 0.02394 0.02481 0.02499 0.02509 Eigenvalues --- 0.02661 0.03622 0.04704 0.05394 0.05493 Eigenvalues --- 0.05831 0.06230 0.06447 0.07236 0.07415 Eigenvalues --- 0.07900 0.08343 0.09129 0.11836 0.12742 Eigenvalues --- 0.14367 0.15783 0.15867 0.15962 0.15992 Eigenvalues --- 0.16004 0.16007 0.16019 0.16047 0.16100 Eigenvalues --- 0.16128 0.16568 0.19820 0.21958 0.22190 Eigenvalues --- 0.22933 0.23020 0.23271 0.23673 0.23726 Eigenvalues --- 0.23861 0.24208 0.24421 0.24918 0.25006 Eigenvalues --- 0.25078 0.25426 0.25852 0.26041 0.26465 Eigenvalues --- 0.28404 0.28982 0.32792 0.33757 0.34726 Eigenvalues --- 0.34927 0.35490 0.35556 0.35776 0.35824 Eigenvalues --- 0.35876 0.35923 0.35950 0.36109 0.36249 Eigenvalues --- 0.36334 0.36464 0.36679 0.38520 0.40462 Eigenvalues --- 0.41449 0.41509 0.42138 0.42522 0.42969 Eigenvalues --- 0.43958 0.45185 0.45629 0.46277 0.46530 Eigenvalues --- 0.46973 0.47186 0.47295 0.48395 0.49365 Eigenvalues --- 0.50600 0.52277 0.52487 0.52849 0.53437 Eigenvalues --- 0.53951 0.54989 0.55969 0.56946 0.58009 Eigenvalues --- 0.60469 0.67214 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.56819296D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10656617D-03 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 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 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0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 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0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-2.082704D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362747 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716235 6.910696 13.393871 28 6 0 0.545613 8.283466 13.591489 29 6 0 0.742716 9.176968 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095787 0.484969 33 1 0 4.637783 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156508 9.934275 1.596493 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212613 5.375375 12.012433 39 1 0 0.565096 6.224204 14.213573 40 1 0 0.609981 10.237111 12.692024 41 1 0 1.260077 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589220 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867776 8.766479 7.112873 7.025187 39 H 6.721670 12.865307 10.424417 9.389951 9.291675 40 H 7.134288 11.659332 8.201116 9.013819 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663352 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444109 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138340 10.512066 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268902 8.217832 27 C 12.705767 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952363 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434794 9.860159 8.145840 7.311019 8.350758 39 H 13.580051 12.127118 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953574 9.990810 10.330776 9.733747 8.704092 27 C 10.177506 11.152509 11.402523 10.760305 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990039 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779391 40 H 9.905862 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302387 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778543 9.407319 34 H 8.941316 10.219985 10.600922 9.782797 8.441401 35 H 11.182570 12.209908 12.128400 11.000794 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762906 9.016768 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561046 11.660790 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432021 10.343436 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996523419 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644581009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000026 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 429. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2896 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000212 -0.000000528 2 9 -0.000001868 0.000002497 0.000000698 3 9 0.000000692 -0.000000025 0.000000264 4 8 -0.000001482 0.000000059 -0.000000551 5 1 -0.000001637 0.000000610 -0.000000307 6 7 -0.000002448 -0.000000302 -0.000001183 7 7 -0.000001037 -0.000000481 -0.000000700 8 7 -0.000001285 -0.000000646 -0.000000909 9 7 0.000000659 -0.000000251 0.000000105 10 7 0.000003739 -0.000000724 0.000001078 11 6 -0.000001749 -0.000000305 -0.000000868 12 6 -0.000002150 -0.000000492 -0.000001125 13 6 -0.000000700 -0.000000787 -0.000000717 14 6 -0.000000733 -0.000000068 -0.000000283 15 6 -0.000000625 0.000000695 0.000000130 16 6 -0.000001324 0.000001281 0.000000200 17 6 -0.000001202 0.000001892 0.000000624 18 6 -0.000000454 0.000001907 0.000000926 19 6 0.000000209 0.000001223 0.000000838 20 6 0.000000131 0.000000715 0.000000437 21 6 0.000000013 -0.000000160 -0.000000130 22 6 -0.000000019 -0.000000208 -0.000000130 23 6 -0.000000364 -0.000000348 -0.000000335 24 6 0.000000474 -0.000000348 0.000000024 25 6 0.000001198 -0.000000426 0.000000221 26 6 0.000001037 -0.000000555 0.000000091 27 6 0.000001704 -0.000000620 0.000000308 28 6 0.000002515 -0.000000593 0.000000646 29 6 0.000002644 -0.000000464 0.000000807 30 6 0.000001998 -0.000000389 0.000000581 31 6 0.000003164 -0.000000652 0.000000906 32 1 -0.000001765 -0.000000163 -0.000000808 33 1 -0.000002492 -0.000000571 -0.000001331 34 1 -0.000001905 0.000001305 -0.000000006 35 1 -0.000000418 0.000002439 0.000001249 36 1 0.000000622 -0.000000166 0.000000154 37 1 -0.000000639 -0.000000394 -0.000000474 38 1 0.000000423 -0.000000609 -0.000000190 39 1 0.000001581 -0.000000733 0.000000213 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002100 -0.000000286 0.000000676 42 1 -0.000000077 -0.000000976 -0.000000601 43 1 -0.000000855 -0.000001252 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000011 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 41 DE= -1.14D-11 DEPred=-2.08D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00612 0.00983 Eigenvalues --- 0.01154 0.01351 0.01503 0.01615 0.01840 Eigenvalues --- 0.01878 0.01893 0.01965 0.02086 0.02120 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02205 Eigenvalues --- 0.02225 0.02228 0.02251 0.02255 0.02262 Eigenvalues --- 0.02286 0.02392 0.02481 0.02499 0.02509 Eigenvalues --- 0.02664 0.03623 0.04701 0.05391 0.05495 Eigenvalues --- 0.05828 0.06231 0.06471 0.07239 0.07439 Eigenvalues --- 0.07900 0.08343 0.09126 0.11833 0.12740 Eigenvalues --- 0.14373 0.15783 0.15875 0.15962 0.15992 Eigenvalues --- 0.16004 0.16007 0.16020 0.16047 0.16100 Eigenvalues --- 0.16127 0.16575 0.19804 0.21950 0.22177 Eigenvalues --- 0.22925 0.23014 0.23268 0.23678 0.23735 Eigenvalues --- 0.23876 0.24210 0.24438 0.24914 0.25011 Eigenvalues --- 0.25083 0.25429 0.25853 0.26052 0.26465 Eigenvalues --- 0.28386 0.28992 0.32794 0.33792 0.34723 Eigenvalues --- 0.34929 0.35491 0.35581 0.35778 0.35824 Eigenvalues --- 0.35876 0.35925 0.35950 0.36113 0.36254 Eigenvalues --- 0.36336 0.36470 0.36679 0.38658 0.40472 Eigenvalues --- 0.41462 0.41511 0.42136 0.42502 0.42970 Eigenvalues --- 0.43946 0.45205 0.45658 0.46284 0.46533 Eigenvalues --- 0.46964 0.47184 0.47298 0.48368 0.49352 Eigenvalues --- 0.50602 0.52277 0.52485 0.52863 0.53437 Eigenvalues --- 0.53965 0.54991 0.55986 0.56964 0.58038 Eigenvalues --- 0.60472 0.67204 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.15128612D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07996260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 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2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.881970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198559 7.362760 1.421512 3 9 0 2.998697 10.100561 4.847681 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579983 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552538 8.055232 2.301449 18 6 0 0.533908 9.447144 2.278529 19 6 0 1.343433 10.150893 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080181 6.438975 12.146544 27 6 0 0.716266 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742688 9.176965 12.534281 30 6 0 1.106023 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095780 0.484972 33 1 0 4.637773 5.109133 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934288 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212667 5.375379 12.012446 39 1 0 0.565152 6.224207 14.213587 40 1 0 0.609930 10.237106 12.692013 41 1 0 1.260023 9.375409 10.467598 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840427 8.388165 7.274276 7.200632 27 C 6.039631 12.015775 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867802 8.766476 7.112872 7.025197 39 H 6.721669 12.865331 10.424416 9.389950 9.291683 40 H 7.134288 11.659319 8.201121 9.013818 8.989842 41 H 4.953064 9.381359 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013404 4.463167 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445871 3.705409 4.818492 27 C 12.592084 11.658884 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512054 9.422645 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745263 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978147 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172523 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434785 9.860147 8.145824 7.311016 8.350765 39 H 13.580044 12.127108 10.219594 9.409448 10.338418 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953585 9.990824 10.330790 9.733756 8.704097 27 C 10.177516 11.152523 11.402536 10.760315 9.787859 28 C 10.418491 11.292350 11.372660 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623066 11.864949 11.028467 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990055 10.095585 10.573038 10.066118 8.992889 39 H 11.052553 12.052047 12.362602 11.763463 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506168 8.302372 8.221511 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186041 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481709 10.778544 9.407321 34 H 8.941327 10.219995 10.600925 9.782794 8.441397 35 H 11.182587 12.209924 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231914 43 H 7.762892 9.016755 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983002 10.088271 38 H 4.567048 12.447911 9.324226 8.848913 11.452093 39 H 2.665268 14.561040 11.660779 11.026894 13.171054 40 H 2.667109 13.162234 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896521 9.000859 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027066 8.432002 10.343422 8.858600 43 H 3.373228 6.062515 7.711339 9.831906 9.115271 41 42 43 41 H 0.000000 42 H 6.499068 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995823900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643881493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000026 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2957 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000231 -0.000000497 2 9 -0.000001869 0.000002492 0.000000701 3 9 0.000000738 0.000000003 0.000000306 4 8 -0.000001502 0.000000075 -0.000000579 5 1 -0.000001635 0.000000595 -0.000000299 6 7 -0.000002457 -0.000000290 -0.000001167 7 7 -0.000001005 -0.000000495 -0.000000697 8 7 -0.000001317 -0.000000625 -0.000000902 9 7 0.000000668 -0.000000273 0.000000108 10 7 0.000003732 -0.000000724 0.000001071 11 6 -0.000001764 -0.000000311 -0.000000877 12 6 -0.000002118 -0.000000502 -0.000001149 13 6 -0.000000710 -0.000000793 -0.000000744 14 6 -0.000000711 -0.000000014 -0.000000336 15 6 -0.000000607 0.000000612 0.000000159 16 6 -0.000001282 0.000001298 0.000000238 17 6 -0.000001214 0.000001899 0.000000616 18 6 -0.000000469 0.000001887 0.000000921 19 6 0.000000187 0.000001329 0.000000796 20 6 0.000000084 0.000000623 0.000000435 21 6 -0.000000012 -0.000000128 -0.000000081 22 6 -0.000000061 -0.000000197 -0.000000114 23 6 -0.000000349 -0.000000347 -0.000000364 24 6 0.000000519 -0.000000339 -0.000000004 25 6 0.000001169 -0.000000428 0.000000214 26 6 0.000001037 -0.000000561 0.000000099 27 6 0.000001680 -0.000000636 0.000000311 28 6 0.000002504 -0.000000586 0.000000671 29 6 0.000002668 -0.000000457 0.000000801 30 6 0.000001996 -0.000000385 0.000000572 31 6 0.000003182 -0.000000658 0.000000906 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001332 34 1 -0.000001898 0.000001303 -0.000000001 35 1 -0.000000406 0.000002431 0.000001256 36 1 0.000000615 -0.000000180 0.000000146 37 1 -0.000000641 -0.000000387 -0.000000491 38 1 0.000000407 -0.000000597 -0.000000179 39 1 0.000001575 -0.000000731 0.000000208 40 1 0.000003288 -0.000000417 0.000001077 41 1 0.000002114 -0.000000287 0.000000683 42 1 -0.000000076 -0.000000984 -0.000000606 43 1 -0.000000857 -0.000001252 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000011 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 42 DE= 2.41D-11 DEPred=-1.88D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00111 0.00358 0.00517 0.00610 0.00980 Eigenvalues --- 0.01152 0.01348 0.01503 0.01615 0.01840 Eigenvalues --- 0.01875 0.01890 0.01964 0.02088 0.02120 Eigenvalues --- 0.02124 0.02158 0.02183 0.02188 0.02208 Eigenvalues --- 0.02225 0.02229 0.02252 0.02255 0.02263 Eigenvalues --- 0.02286 0.02396 0.02481 0.02499 0.02509 Eigenvalues --- 0.02666 0.03622 0.04705 0.05396 0.05494 Eigenvalues --- 0.05831 0.06236 0.06450 0.07244 0.07420 Eigenvalues --- 0.07901 0.08343 0.09127 0.11831 0.12739 Eigenvalues --- 0.14345 0.15782 0.15866 0.15963 0.15992 Eigenvalues --- 0.16004 0.16007 0.16020 0.16047 0.16099 Eigenvalues --- 0.16131 0.16582 0.19816 0.21950 0.22182 Eigenvalues --- 0.22933 0.23014 0.23281 0.23672 0.23728 Eigenvalues --- 0.23864 0.24213 0.24428 0.24919 0.25006 Eigenvalues --- 0.25072 0.25438 0.25855 0.26064 0.26480 Eigenvalues --- 0.28404 0.29005 0.32811 0.33756 0.34727 Eigenvalues --- 0.34928 0.35489 0.35560 0.35772 0.35823 Eigenvalues --- 0.35876 0.35923 0.35950 0.36112 0.36253 Eigenvalues --- 0.36333 0.36456 0.36670 0.38518 0.40474 Eigenvalues --- 0.41442 0.41513 0.42138 0.42546 0.42970 Eigenvalues --- 0.43948 0.45175 0.45637 0.46279 0.46525 Eigenvalues --- 0.46969 0.47179 0.47299 0.48304 0.49354 Eigenvalues --- 0.50597 0.52288 0.52486 0.52855 0.53453 Eigenvalues --- 0.53911 0.54961 0.55963 0.56960 0.58019 Eigenvalues --- 0.60477 0.67183 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.32919877D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10595179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.900546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716235 6.910696 13.393871 28 6 0 0.545613 8.283466 13.591489 29 6 0 0.742716 9.176968 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156508 9.934276 1.596493 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212614 5.375375 12.012434 39 1 0 0.565097 6.224204 14.213573 40 1 0 0.609980 10.237111 12.692024 41 1 0 1.260076 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867776 8.766479 7.112873 7.025188 39 H 6.721670 12.865307 10.424417 9.389951 9.291675 40 H 7.134288 11.659332 8.201116 9.013819 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663352 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952363 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145840 7.311019 8.350758 39 H 13.580051 12.127118 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028715 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330776 9.733747 8.704092 27 C 10.177507 11.152510 11.402523 10.760305 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990039 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779391 40 H 9.905862 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302387 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182571 12.209908 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762906 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561046 11.660789 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751599 8.964004 7.896533 9.000875 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996511036 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644568626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000025 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2015 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3046 2901. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000212 -0.000000528 2 9 -0.000001868 0.000002496 0.000000698 3 9 0.000000692 -0.000000024 0.000000265 4 8 -0.000001484 0.000000060 -0.000000551 5 1 -0.000001636 0.000000610 -0.000000307 6 7 -0.000002448 -0.000000302 -0.000001181 7 7 -0.000001037 -0.000000481 -0.000000700 8 7 -0.000001286 -0.000000645 -0.000000908 9 7 0.000000659 -0.000000252 0.000000105 10 7 0.000003738 -0.000000724 0.000001078 11 6 -0.000001749 -0.000000304 -0.000000868 12 6 -0.000002150 -0.000000493 -0.000001126 13 6 -0.000000700 -0.000000787 -0.000000718 14 6 -0.000000733 -0.000000067 -0.000000284 15 6 -0.000000625 0.000000694 0.000000130 16 6 -0.000001323 0.000001281 0.000000203 17 6 -0.000001202 0.000001891 0.000000624 18 6 -0.000000455 0.000001908 0.000000926 19 6 0.000000210 0.000001226 0.000000838 20 6 0.000000131 0.000000713 0.000000436 21 6 0.000000013 -0.000000159 -0.000000128 22 6 -0.000000019 -0.000000207 -0.000000131 23 6 -0.000000364 -0.000000347 -0.000000335 24 6 0.000000475 -0.000000348 0.000000022 25 6 0.000001197 -0.000000427 0.000000221 26 6 0.000001037 -0.000000555 0.000000091 27 6 0.000001704 -0.000000621 0.000000308 28 6 0.000002514 -0.000000593 0.000000646 29 6 0.000002645 -0.000000463 0.000000806 30 6 0.000001998 -0.000000388 0.000000581 31 6 0.000003165 -0.000000653 0.000000905 32 1 -0.000001765 -0.000000163 -0.000000808 33 1 -0.000002492 -0.000000570 -0.000001331 34 1 -0.000001905 0.000001305 -0.000000006 35 1 -0.000000418 0.000002439 0.000001249 36 1 0.000000622 -0.000000167 0.000000154 37 1 -0.000000639 -0.000000394 -0.000000474 38 1 0.000000422 -0.000000608 -0.000000190 39 1 0.000001581 -0.000000733 0.000000213 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002100 -0.000000286 0.000000677 42 1 -0.000000077 -0.000000977 -0.000000602 43 1 -0.000000856 -0.000001252 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000011 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 43 DE= -2.96D-11 DEPred=-1.90D-12 R= 1.56D+01 Trust test= 1.56D+01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00613 0.00981 Eigenvalues --- 0.01155 0.01349 0.01503 0.01615 0.01840 Eigenvalues --- 0.01878 0.01893 0.01964 0.02086 0.02120 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02206 Eigenvalues --- 0.02225 0.02228 0.02252 0.02255 0.02263 Eigenvalues --- 0.02287 0.02393 0.02481 0.02499 0.02509 Eigenvalues --- 0.02669 0.03623 0.04702 0.05393 0.05497 Eigenvalues --- 0.05827 0.06237 0.06472 0.07245 0.07443 Eigenvalues --- 0.07901 0.08343 0.09124 0.11828 0.12738 Eigenvalues --- 0.14352 0.15782 0.15874 0.15963 0.15992 Eigenvalues --- 0.16004 0.16007 0.16021 0.16046 0.16099 Eigenvalues --- 0.16130 0.16590 0.19801 0.21943 0.22170 Eigenvalues --- 0.22926 0.23010 0.23278 0.23677 0.23736 Eigenvalues --- 0.23878 0.24215 0.24444 0.24915 0.25010 Eigenvalues --- 0.25079 0.25441 0.25855 0.26076 0.26480 Eigenvalues --- 0.28386 0.29016 0.32812 0.33791 0.34724 Eigenvalues --- 0.34930 0.35490 0.35585 0.35774 0.35824 Eigenvalues --- 0.35877 0.35924 0.35950 0.36116 0.36258 Eigenvalues --- 0.36336 0.36463 0.36670 0.38649 0.40483 Eigenvalues --- 0.41456 0.41512 0.42136 0.42526 0.42971 Eigenvalues --- 0.43936 0.45194 0.45664 0.46285 0.46526 Eigenvalues --- 0.46961 0.47178 0.47301 0.48281 0.49344 Eigenvalues --- 0.50601 0.52288 0.52485 0.52869 0.53448 Eigenvalues --- 0.53930 0.54964 0.55982 0.56977 0.58047 Eigenvalues --- 0.60480 0.67176 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.98093722D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08019528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 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1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 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2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.735899D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055232 2.301450 18 6 0 0.533908 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080180 6.438975 12.146543 27 6 0 0.716265 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742689 9.176965 12.534282 30 6 0 1.106024 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156496 9.934288 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212665 5.375379 12.012446 39 1 0 0.565151 6.224207 14.213587 40 1 0 0.609931 10.237106 12.692014 41 1 0 1.260025 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840427 8.388165 7.274276 7.200631 27 C 6.039631 12.015775 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867801 8.766476 7.112872 7.025197 39 H 6.721670 12.865330 10.424416 9.389950 9.291683 40 H 7.134288 11.659319 8.201121 9.013818 8.989842 41 H 4.953064 9.381359 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436530 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868737 6.853721 13.663359 19 C 5.522124 4.013404 4.463167 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512054 9.422645 4.060437 5.615745 39 H 13.397727 12.566288 11.566929 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745263 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217837 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434785 9.860148 8.145824 7.311016 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338418 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953585 9.990824 10.330789 9.733756 8.704097 27 C 10.177516 11.152523 11.402536 10.760314 9.787859 28 C 10.418491 11.292350 11.372660 10.634978 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990054 10.095584 10.573037 10.066118 8.992889 39 H 11.052552 12.052046 12.362601 11.763462 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506168 8.302373 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945111 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941327 10.219995 10.600925 9.782794 8.441397 35 H 11.182586 12.209924 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231913 43 H 7.762892 9.016755 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324226 8.848913 11.452092 39 H 2.665268 14.561040 11.660780 11.026894 13.171053 40 H 2.667109 13.162234 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896522 9.000859 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343422 8.858600 43 H 3.373228 6.062516 7.711340 9.831906 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746324 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995836675 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643894268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000025 0.000014 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2796 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000232 -0.000000498 2 9 -0.000001869 0.000002492 0.000000701 3 9 0.000000738 0.000000003 0.000000305 4 8 -0.000001502 0.000000075 -0.000000578 5 1 -0.000001634 0.000000596 -0.000000299 6 7 -0.000002458 -0.000000291 -0.000001166 7 7 -0.000001007 -0.000000496 -0.000000697 8 7 -0.000001315 -0.000000625 -0.000000900 9 7 0.000000668 -0.000000273 0.000000108 10 7 0.000003732 -0.000000724 0.000001071 11 6 -0.000001763 -0.000000310 -0.000000878 12 6 -0.000002119 -0.000000502 -0.000001150 13 6 -0.000000709 -0.000000793 -0.000000745 14 6 -0.000000711 -0.000000015 -0.000000334 15 6 -0.000000608 0.000000615 0.000000157 16 6 -0.000001283 0.000001297 0.000000238 17 6 -0.000001214 0.000001899 0.000000616 18 6 -0.000000468 0.000001888 0.000000921 19 6 0.000000189 0.000001326 0.000000797 20 6 0.000000084 0.000000625 0.000000436 21 6 -0.000000012 -0.000000129 -0.000000081 22 6 -0.000000061 -0.000000196 -0.000000114 23 6 -0.000000349 -0.000000346 -0.000000363 24 6 0.000000518 -0.000000340 -0.000000004 25 6 0.000001170 -0.000000428 0.000000214 26 6 0.000001038 -0.000000561 0.000000098 27 6 0.000001680 -0.000000635 0.000000311 28 6 0.000002504 -0.000000585 0.000000672 29 6 0.000002667 -0.000000457 0.000000801 30 6 0.000001996 -0.000000385 0.000000573 31 6 0.000003182 -0.000000658 0.000000905 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001332 34 1 -0.000001898 0.000001304 -0.000000001 35 1 -0.000000406 0.000002431 0.000001256 36 1 0.000000615 -0.000000180 0.000000146 37 1 -0.000000640 -0.000000387 -0.000000490 38 1 0.000000407 -0.000000598 -0.000000179 39 1 0.000001575 -0.000000731 0.000000208 40 1 0.000003288 -0.000000417 0.000001077 41 1 0.000002114 -0.000000287 0.000000683 42 1 -0.000000076 -0.000000984 -0.000000606 43 1 -0.000000857 -0.000001252 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000049 RMS 0.000000011 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 44 DE= 1.86D-11 DEPred=-1.74D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00517 0.00611 0.00977 Eigenvalues --- 0.01152 0.01347 0.01503 0.01616 0.01840 Eigenvalues --- 0.01875 0.01891 0.01963 0.02088 0.02120 Eigenvalues --- 0.02124 0.02157 0.02183 0.02188 0.02209 Eigenvalues --- 0.02225 0.02229 0.02253 0.02255 0.02264 Eigenvalues --- 0.02286 0.02397 0.02482 0.02499 0.02509 Eigenvalues --- 0.02671 0.03623 0.04706 0.05398 0.05495 Eigenvalues --- 0.05830 0.06242 0.06452 0.07249 0.07424 Eigenvalues --- 0.07901 0.08343 0.09125 0.11826 0.12737 Eigenvalues --- 0.14326 0.15780 0.15865 0.15963 0.15993 Eigenvalues --- 0.16004 0.16007 0.16020 0.16046 0.16099 Eigenvalues --- 0.16133 0.16596 0.19813 0.21943 0.22174 Eigenvalues --- 0.22933 0.23010 0.23291 0.23671 0.23730 Eigenvalues --- 0.23867 0.24217 0.24435 0.24919 0.25006 Eigenvalues --- 0.25066 0.25450 0.25857 0.26086 0.26495 Eigenvalues --- 0.28404 0.29029 0.32828 0.33755 0.34729 Eigenvalues --- 0.34929 0.35489 0.35564 0.35768 0.35823 Eigenvalues --- 0.35876 0.35922 0.35950 0.36114 0.36257 Eigenvalues --- 0.36332 0.36449 0.36663 0.38514 0.40485 Eigenvalues --- 0.41434 0.41518 0.42138 0.42567 0.42970 Eigenvalues --- 0.43938 0.45165 0.45645 0.46282 0.46516 Eigenvalues --- 0.46965 0.47173 0.47302 0.48226 0.49348 Eigenvalues --- 0.50598 0.52298 0.52485 0.52861 0.53463 Eigenvalues --- 0.53880 0.54939 0.55966 0.56972 0.58028 Eigenvalues --- 0.60485 0.67159 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.12518602D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10521179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06569 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.745665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374239 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080153 6.438973 12.146536 27 6 0 0.716236 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591489 29 6 0 0.742715 9.176968 12.534287 30 6 0 1.106052 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156508 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212614 5.375375 12.012434 39 1 0 0.565098 6.224204 14.213573 40 1 0 0.609979 10.237111 12.692024 41 1 0 1.260075 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030331 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389951 9.291675 40 H 7.134288 11.659331 8.201116 9.013819 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663352 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127118 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330776 9.733747 8.704092 27 C 10.177507 11.152510 11.402523 10.760305 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779391 40 H 9.905862 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302387 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182571 12.209908 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415782 9.528857 8.517126 7.231906 43 H 7.762906 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561045 11.660789 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000875 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711362 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996503033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644560623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000024 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2865 2672. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000212 -0.000000527 2 9 -0.000001868 0.000002496 0.000000698 3 9 0.000000693 -0.000000023 0.000000265 4 8 -0.000001485 0.000000061 -0.000000552 5 1 -0.000001635 0.000000610 -0.000000307 6 7 -0.000002449 -0.000000302 -0.000001180 7 7 -0.000001037 -0.000000482 -0.000000700 8 7 -0.000001286 -0.000000645 -0.000000908 9 7 0.000000658 -0.000000253 0.000000105 10 7 0.000003738 -0.000000724 0.000001078 11 6 -0.000001749 -0.000000304 -0.000000869 12 6 -0.000002150 -0.000000493 -0.000001127 13 6 -0.000000699 -0.000000787 -0.000000719 14 6 -0.000000732 -0.000000067 -0.000000285 15 6 -0.000000626 0.000000693 0.000000129 16 6 -0.000001322 0.000001282 0.000000204 17 6 -0.000001202 0.000001891 0.000000624 18 6 -0.000000455 0.000001908 0.000000926 19 6 0.000000209 0.000001228 0.000000838 20 6 0.000000131 0.000000711 0.000000435 21 6 0.000000012 -0.000000158 -0.000000125 22 6 -0.000000020 -0.000000207 -0.000000131 23 6 -0.000000363 -0.000000347 -0.000000335 24 6 0.000000476 -0.000000348 0.000000021 25 6 0.000001197 -0.000000427 0.000000222 26 6 0.000001037 -0.000000555 0.000000091 27 6 0.000001703 -0.000000622 0.000000308 28 6 0.000002514 -0.000000592 0.000000647 29 6 0.000002645 -0.000000463 0.000000805 30 6 0.000001998 -0.000000388 0.000000581 31 6 0.000003166 -0.000000653 0.000000905 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000570 -0.000001331 34 1 -0.000001904 0.000001305 -0.000000006 35 1 -0.000000417 0.000002439 0.000001249 36 1 0.000000622 -0.000000167 0.000000153 37 1 -0.000000639 -0.000000394 -0.000000475 38 1 0.000000422 -0.000000607 -0.000000189 39 1 0.000001580 -0.000000733 0.000000213 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002100 -0.000000286 0.000000677 42 1 -0.000000077 -0.000000977 -0.000000602 43 1 -0.000000856 -0.000001252 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001133 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 0.000000010 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 45 DE= -2.00D-11 DEPred=-1.75D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00613 0.00978 Eigenvalues --- 0.01155 0.01347 0.01503 0.01616 0.01840 Eigenvalues --- 0.01877 0.01893 0.01963 0.02086 0.02120 Eigenvalues --- 0.02124 0.02154 0.02183 0.02188 0.02206 Eigenvalues --- 0.02225 0.02229 0.02252 0.02255 0.02263 Eigenvalues --- 0.02287 0.02395 0.02482 0.02500 0.02509 Eigenvalues --- 0.02674 0.03623 0.04703 0.05395 0.05498 Eigenvalues --- 0.05827 0.06244 0.06473 0.07250 0.07447 Eigenvalues --- 0.07901 0.08343 0.09122 0.11824 0.12735 Eigenvalues --- 0.14333 0.15780 0.15873 0.15963 0.15993 Eigenvalues --- 0.16004 0.16007 0.16021 0.16046 0.16099 Eigenvalues --- 0.16133 0.16604 0.19798 0.21936 0.22164 Eigenvalues --- 0.22926 0.23006 0.23288 0.23676 0.23738 Eigenvalues --- 0.23880 0.24219 0.24450 0.24915 0.25008 Eigenvalues --- 0.25076 0.25451 0.25857 0.26098 0.26495 Eigenvalues --- 0.28388 0.29039 0.32829 0.33791 0.34726 Eigenvalues --- 0.34931 0.35490 0.35588 0.35770 0.35824 Eigenvalues --- 0.35877 0.35924 0.35950 0.36118 0.36261 Eigenvalues --- 0.36336 0.36456 0.36663 0.38640 0.40494 Eigenvalues --- 0.41448 0.41516 0.42137 0.42547 0.42971 Eigenvalues --- 0.43927 0.45183 0.45670 0.46287 0.46517 Eigenvalues --- 0.46957 0.47173 0.47305 0.48208 0.49341 Eigenvalues --- 0.50604 0.52297 0.52485 0.52874 0.53455 Eigenvalues --- 0.53904 0.54942 0.55986 0.56988 0.58056 Eigenvalues --- 0.60487 0.67155 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.82910267D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08031323D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 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1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 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2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.606709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533908 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080180 6.438975 12.146543 27 6 0 0.716265 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742689 9.176965 12.534282 30 6 0 1.106025 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344174 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156496 9.934288 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985837 38 1 0 1.212664 5.375379 12.012445 39 1 0 0.565149 6.224206 14.213586 40 1 0 0.609933 10.237107 12.692014 41 1 0 1.260026 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840426 8.388165 7.274276 7.200631 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535725 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867801 8.766476 7.112872 7.025197 39 H 6.721670 12.865330 10.424416 9.389950 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868737 6.853720 13.663359 19 C 5.522124 4.013404 4.463167 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512055 9.422645 4.060437 5.615745 39 H 13.397727 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745262 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217837 27 C 12.705763 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311016 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953584 9.990824 10.330789 9.733755 8.704097 27 C 10.177516 11.152522 11.402536 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990054 10.095584 10.573037 10.066118 8.992888 39 H 11.052552 12.052046 12.362601 11.763462 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506169 8.302373 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945111 35 H 6.007708 7.073558 9.162075 8.905097 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941327 10.219995 10.600925 9.782794 8.441397 35 H 11.182586 12.209923 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762892 9.016755 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324226 8.848913 11.452091 39 H 2.665268 14.561040 11.660780 11.026893 13.171053 40 H 2.667109 13.162233 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896522 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343423 8.858600 43 H 3.373228 6.062516 7.711340 9.831906 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746324 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995843434 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643901028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000232 -0.000000499 2 9 -0.000001868 0.000002492 0.000000701 3 9 0.000000737 0.000000003 0.000000304 4 8 -0.000001503 0.000000075 -0.000000577 5 1 -0.000001634 0.000000596 -0.000000299 6 7 -0.000002458 -0.000000292 -0.000001165 7 7 -0.000001008 -0.000000497 -0.000000698 8 7 -0.000001314 -0.000000625 -0.000000899 9 7 0.000000668 -0.000000272 0.000000108 10 7 0.000003732 -0.000000724 0.000001072 11 6 -0.000001762 -0.000000309 -0.000000878 12 6 -0.000002120 -0.000000502 -0.000001151 13 6 -0.000000708 -0.000000793 -0.000000745 14 6 -0.000000711 -0.000000017 -0.000000334 15 6 -0.000000608 0.000000618 0.000000156 16 6 -0.000001283 0.000001297 0.000000237 17 6 -0.000001215 0.000001899 0.000000615 18 6 -0.000000468 0.000001889 0.000000922 19 6 0.000000190 0.000001323 0.000000798 20 6 0.000000083 0.000000626 0.000000435 21 6 -0.000000012 -0.000000130 -0.000000081 22 6 -0.000000060 -0.000000196 -0.000000115 23 6 -0.000000349 -0.000000345 -0.000000362 24 6 0.000000517 -0.000000340 -0.000000004 25 6 0.000001170 -0.000000429 0.000000215 26 6 0.000001038 -0.000000561 0.000000097 27 6 0.000001681 -0.000000635 0.000000311 28 6 0.000002504 -0.000000585 0.000000672 29 6 0.000002667 -0.000000458 0.000000801 30 6 0.000001997 -0.000000385 0.000000573 31 6 0.000003182 -0.000000659 0.000000904 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001331 34 1 -0.000001898 0.000001304 -0.000000001 35 1 -0.000000407 0.000002431 0.000001256 36 1 0.000000616 -0.000000180 0.000000145 37 1 -0.000000640 -0.000000387 -0.000000490 38 1 0.000000408 -0.000000598 -0.000000179 39 1 0.000001575 -0.000000730 0.000000208 40 1 0.000003288 -0.000000418 0.000001076 41 1 0.000002114 -0.000000287 0.000000682 42 1 -0.000000076 -0.000000984 -0.000000606 43 1 -0.000000857 -0.000001252 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 46 DE= 2.86D-11 DEPred=-1.61D-12 R=-1.78D+01 Trust test=-1.78D+01 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00518 0.00612 0.00974 Eigenvalues --- 0.01153 0.01345 0.01503 0.01616 0.01840 Eigenvalues --- 0.01874 0.01891 0.01962 0.02088 0.02120 Eigenvalues --- 0.02124 0.02155 0.02183 0.02188 0.02209 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02265 Eigenvalues --- 0.02287 0.02399 0.02482 0.02499 0.02509 Eigenvalues --- 0.02677 0.03623 0.04706 0.05400 0.05497 Eigenvalues --- 0.05830 0.06248 0.06453 0.07253 0.07429 Eigenvalues --- 0.07902 0.08343 0.09123 0.11822 0.12734 Eigenvalues --- 0.14309 0.15777 0.15864 0.15964 0.15993 Eigenvalues --- 0.16004 0.16007 0.16021 0.16046 0.16099 Eigenvalues --- 0.16135 0.16610 0.19810 0.21936 0.22168 Eigenvalues --- 0.22934 0.23006 0.23300 0.23669 0.23732 Eigenvalues --- 0.23869 0.24221 0.24442 0.24919 0.25005 Eigenvalues --- 0.25063 0.25460 0.25859 0.26108 0.26510 Eigenvalues --- 0.28405 0.29052 0.32844 0.33754 0.34731 Eigenvalues --- 0.34930 0.35488 0.35567 0.35764 0.35823 Eigenvalues --- 0.35877 0.35922 0.35950 0.36116 0.36261 Eigenvalues --- 0.36332 0.36443 0.36657 0.38509 0.40495 Eigenvalues --- 0.41426 0.41523 0.42139 0.42587 0.42971 Eigenvalues --- 0.43929 0.45155 0.45653 0.46284 0.46505 Eigenvalues --- 0.46962 0.47169 0.47306 0.48161 0.49345 Eigenvalues --- 0.50603 0.52307 0.52485 0.52867 0.53468 Eigenvalues --- 0.53859 0.54922 0.55974 0.56983 0.58036 Eigenvalues --- 0.60492 0.67141 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.94897681D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10442016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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-3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.610769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080153 6.438973 12.146537 27 6 0 0.716236 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742715 9.176967 12.534287 30 6 0 1.106052 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156508 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212615 5.375375 12.012434 39 1 0 0.565099 6.224204 14.213574 40 1 0 0.609979 10.237111 12.692024 41 1 0 1.260074 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840411 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389951 9.291675 40 H 7.134288 11.659331 8.201116 9.013819 8.989847 41 H 4.953064 9.381376 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406740 8.935249 41 H 9.921538 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330776 9.733747 8.704092 27 C 10.177507 11.152510 11.402523 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779392 40 H 9.905862 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302386 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182571 12.209908 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528857 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848898 11.452070 39 H 2.665268 14.561045 11.660789 11.026880 13.171032 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000875 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711362 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996496729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644554320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000023 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2485. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3046 2901. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000212 -0.000000527 2 9 -0.000001869 0.000002496 0.000000699 3 9 0.000000693 -0.000000022 0.000000266 4 8 -0.000001486 0.000000061 -0.000000552 5 1 -0.000001634 0.000000610 -0.000000306 6 7 -0.000002449 -0.000000301 -0.000001179 7 7 -0.000001037 -0.000000483 -0.000000701 8 7 -0.000001286 -0.000000644 -0.000000906 9 7 0.000000658 -0.000000253 0.000000106 10 7 0.000003738 -0.000000723 0.000001079 11 6 -0.000001749 -0.000000304 -0.000000870 12 6 -0.000002150 -0.000000494 -0.000001128 13 6 -0.000000699 -0.000000787 -0.000000720 14 6 -0.000000731 -0.000000066 -0.000000287 15 6 -0.000000626 0.000000691 0.000000129 16 6 -0.000001321 0.000001282 0.000000206 17 6 -0.000001202 0.000001891 0.000000624 18 6 -0.000000456 0.000001908 0.000000926 19 6 0.000000209 0.000001229 0.000000838 20 6 0.000000129 0.000000709 0.000000434 21 6 0.000000011 -0.000000158 -0.000000123 22 6 -0.000000020 -0.000000207 -0.000000132 23 6 -0.000000363 -0.000000346 -0.000000334 24 6 0.000000477 -0.000000348 0.000000019 25 6 0.000001196 -0.000000427 0.000000222 26 6 0.000001037 -0.000000556 0.000000092 27 6 0.000001703 -0.000000623 0.000000308 28 6 0.000002513 -0.000000591 0.000000648 29 6 0.000002646 -0.000000463 0.000000805 30 6 0.000001998 -0.000000388 0.000000581 31 6 0.000003167 -0.000000653 0.000000904 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000570 -0.000001331 34 1 -0.000001904 0.000001306 -0.000000006 35 1 -0.000000417 0.000002439 0.000001250 36 1 0.000000622 -0.000000168 0.000000153 37 1 -0.000000639 -0.000000393 -0.000000475 38 1 0.000000422 -0.000000607 -0.000000189 39 1 0.000001580 -0.000000733 0.000000212 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002100 -0.000000286 0.000000677 42 1 -0.000000077 -0.000000978 -0.000000602 43 1 -0.000000857 -0.000001251 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000010 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 47 DE= -2.09D-11 DEPred=-1.61D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00614 0.00976 Eigenvalues --- 0.01156 0.01346 0.01503 0.01616 0.01840 Eigenvalues --- 0.01877 0.01893 0.01962 0.02086 0.02119 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02207 Eigenvalues --- 0.02225 0.02229 0.02253 0.02255 0.02264 Eigenvalues --- 0.02288 0.02396 0.02482 0.02500 0.02509 Eigenvalues --- 0.02679 0.03624 0.04703 0.05397 0.05499 Eigenvalues --- 0.05827 0.06250 0.06473 0.07254 0.07450 Eigenvalues --- 0.07901 0.08343 0.09120 0.11820 0.12733 Eigenvalues --- 0.14316 0.15778 0.15872 0.15964 0.15993 Eigenvalues --- 0.16004 0.16007 0.16022 0.16045 0.16099 Eigenvalues --- 0.16135 0.16617 0.19797 0.21929 0.22159 Eigenvalues --- 0.22927 0.23002 0.23297 0.23674 0.23739 Eigenvalues --- 0.23883 0.24222 0.24455 0.24915 0.25006 Eigenvalues --- 0.25074 0.25461 0.25859 0.26118 0.26511 Eigenvalues --- 0.28390 0.29062 0.32844 0.33791 0.34728 Eigenvalues --- 0.34932 0.35490 0.35591 0.35766 0.35824 Eigenvalues --- 0.35877 0.35923 0.35951 0.36120 0.36266 Eigenvalues --- 0.36336 0.36450 0.36657 0.38630 0.40503 Eigenvalues --- 0.41439 0.41521 0.42138 0.42568 0.42972 Eigenvalues --- 0.43918 0.45172 0.45676 0.46289 0.46505 Eigenvalues --- 0.46955 0.47170 0.47309 0.48147 0.49341 Eigenvalues --- 0.50609 0.52306 0.52484 0.52879 0.53458 Eigenvalues --- 0.53887 0.54924 0.55994 0.56998 0.58064 Eigenvalues --- 0.60494 0.67139 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.69331875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08036747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 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1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.490765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099723 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080179 6.438975 12.146543 27 6 0 0.716264 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742690 9.176965 12.534282 30 6 0 1.106025 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156496 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212663 5.375379 12.012445 39 1 0 0.565148 6.224206 14.213586 40 1 0 0.609934 10.237107 12.692014 41 1 0 1.260027 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030327 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840426 8.388165 7.274276 7.200631 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300773 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867800 8.766476 7.112872 7.025197 39 H 6.721670 12.865329 10.424416 9.389950 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589964 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868737 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116579 35 H 6.248685 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512055 9.422645 4.060437 5.615745 39 H 13.397727 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151704 10.537403 4.841585 3.482304 41 H 10.143555 8.745262 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217837 27 C 12.705763 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311016 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028722 6.722763 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330789 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843612 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990054 10.095583 10.573036 10.066117 8.992888 39 H 11.052552 12.052046 12.362600 11.763462 10.779398 40 H 9.905855 10.617330 10.443682 9.568368 8.814512 41 H 7.506169 8.302373 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162075 8.905097 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941326 10.219995 10.600925 9.782794 8.441397 35 H 11.182585 12.209923 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324226 8.848912 11.452091 39 H 2.665268 14.561040 11.660780 11.026893 13.171052 40 H 2.667109 13.162233 11.397444 10.301404 11.126086 41 H 4.583271 10.751606 8.964010 7.896522 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343423 8.858599 43 H 3.373228 6.062516 7.711341 9.831907 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746324 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995846972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643904566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2896 1246. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2125 387. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000232 -0.000000500 2 9 -0.000001868 0.000002493 0.000000701 3 9 0.000000737 0.000000003 0.000000304 4 8 -0.000001503 0.000000075 -0.000000576 5 1 -0.000001633 0.000000596 -0.000000299 6 7 -0.000002458 -0.000000292 -0.000001165 7 7 -0.000001009 -0.000000497 -0.000000698 8 7 -0.000001313 -0.000000625 -0.000000897 9 7 0.000000667 -0.000000272 0.000000109 10 7 0.000003731 -0.000000724 0.000001072 11 6 -0.000001761 -0.000000308 -0.000000878 12 6 -0.000002121 -0.000000502 -0.000001152 13 6 -0.000000708 -0.000000793 -0.000000746 14 6 -0.000000711 -0.000000018 -0.000000333 15 6 -0.000000609 0.000000620 0.000000155 16 6 -0.000001284 0.000001296 0.000000237 17 6 -0.000001216 0.000001898 0.000000615 18 6 -0.000000467 0.000001890 0.000000922 19 6 0.000000190 0.000001321 0.000000799 20 6 0.000000084 0.000000627 0.000000435 21 6 -0.000000012 -0.000000131 -0.000000080 22 6 -0.000000059 -0.000000195 -0.000000115 23 6 -0.000000349 -0.000000344 -0.000000361 24 6 0.000000516 -0.000000341 -0.000000004 25 6 0.000001171 -0.000000429 0.000000216 26 6 0.000001038 -0.000000560 0.000000097 27 6 0.000001681 -0.000000635 0.000000311 28 6 0.000002504 -0.000000585 0.000000672 29 6 0.000002666 -0.000000458 0.000000801 30 6 0.000001997 -0.000000385 0.000000573 31 6 0.000003183 -0.000000659 0.000000903 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001331 34 1 -0.000001898 0.000001304 -0.000000001 35 1 -0.000000407 0.000002431 0.000001255 36 1 0.000000616 -0.000000180 0.000000145 37 1 -0.000000640 -0.000000388 -0.000000490 38 1 0.000000408 -0.000000598 -0.000000179 39 1 0.000001575 -0.000000730 0.000000208 40 1 0.000003288 -0.000000418 0.000001076 41 1 0.000002113 -0.000000287 0.000000682 42 1 -0.000000076 -0.000000984 -0.000000605 43 1 -0.000000858 -0.000001252 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000010 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 48 DE= 2.14D-11 DEPred=-1.49D-12 R=-1.43D+01 Trust test=-1.43D+01 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00518 0.00612 0.00972 Eigenvalues --- 0.01153 0.01344 0.01503 0.01616 0.01840 Eigenvalues --- 0.01874 0.01892 0.01962 0.02087 0.02120 Eigenvalues --- 0.02124 0.02154 0.02183 0.02188 0.02210 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02266 Eigenvalues --- 0.02287 0.02400 0.02482 0.02500 0.02509 Eigenvalues --- 0.02681 0.03624 0.04706 0.05402 0.05498 Eigenvalues --- 0.05830 0.06254 0.06453 0.07256 0.07433 Eigenvalues --- 0.07902 0.08343 0.09122 0.11818 0.12732 Eigenvalues --- 0.14294 0.15775 0.15863 0.15964 0.15993 Eigenvalues --- 0.16004 0.16007 0.16021 0.16046 0.16099 Eigenvalues --- 0.16137 0.16623 0.19809 0.21930 0.22162 Eigenvalues --- 0.22934 0.23003 0.23309 0.23668 0.23734 Eigenvalues --- 0.23872 0.24224 0.24448 0.24919 0.25004 Eigenvalues --- 0.25061 0.25469 0.25861 0.26128 0.26527 Eigenvalues --- 0.28407 0.29074 0.32858 0.33754 0.34732 Eigenvalues --- 0.34931 0.35487 0.35570 0.35760 0.35824 Eigenvalues --- 0.35877 0.35922 0.35951 0.36117 0.36266 Eigenvalues --- 0.36332 0.36438 0.36652 0.38504 0.40504 Eigenvalues --- 0.41418 0.41529 0.42140 0.42606 0.42972 Eigenvalues --- 0.43920 0.45145 0.45660 0.46286 0.46492 Eigenvalues --- 0.46961 0.47167 0.47310 0.48108 0.49345 Eigenvalues --- 0.50609 0.52315 0.52485 0.52872 0.53470 Eigenvalues --- 0.53846 0.54907 0.55986 0.56994 0.58045 Eigenvalues --- 0.60498 0.67127 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.79570587D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10363445D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.491890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080153 6.438973 12.146537 27 6 0 0.716237 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742714 9.176967 12.534287 30 6 0 1.106051 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042446 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212616 5.375375 12.012434 39 1 0 0.565100 6.224204 14.213574 40 1 0 0.609978 10.237111 12.692023 41 1 0 1.260073 9.375413 10.467610 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296868 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389951 9.291675 40 H 7.134288 11.659331 8.201117 9.013819 8.989847 41 H 4.953064 9.381376 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483821 9.146797 8.406740 8.935249 41 H 9.921539 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052539 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617339 10.443690 9.568371 8.814513 41 H 7.506179 8.302386 8.221524 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182571 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528856 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848898 11.452070 39 H 2.665268 14.561045 11.660789 11.026880 13.171032 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787353 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432020 10.343435 8.858588 43 H 3.373228 6.062518 7.711362 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996491433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644549024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000022 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2398 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3370 2669. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000212 -0.000000526 2 9 -0.000001869 0.000002496 0.000000699 3 9 0.000000694 -0.000000021 0.000000266 4 8 -0.000001487 0.000000062 -0.000000552 5 1 -0.000001634 0.000000609 -0.000000306 6 7 -0.000002449 -0.000000301 -0.000001178 7 7 -0.000001036 -0.000000484 -0.000000701 8 7 -0.000001286 -0.000000643 -0.000000905 9 7 0.000000658 -0.000000254 0.000000106 10 7 0.000003737 -0.000000723 0.000001079 11 6 -0.000001749 -0.000000304 -0.000000871 12 6 -0.000002150 -0.000000495 -0.000001129 13 6 -0.000000698 -0.000000787 -0.000000720 14 6 -0.000000730 -0.000000066 -0.000000289 15 6 -0.000000627 0.000000690 0.000000129 16 6 -0.000001320 0.000001282 0.000000207 17 6 -0.000001201 0.000001891 0.000000624 18 6 -0.000000456 0.000001909 0.000000926 19 6 0.000000209 0.000001230 0.000000837 20 6 0.000000128 0.000000708 0.000000434 21 6 0.000000010 -0.000000157 -0.000000121 22 6 -0.000000021 -0.000000206 -0.000000132 23 6 -0.000000363 -0.000000346 -0.000000334 24 6 0.000000478 -0.000000348 0.000000018 25 6 0.000001195 -0.000000428 0.000000222 26 6 0.000001037 -0.000000556 0.000000092 27 6 0.000001702 -0.000000624 0.000000309 28 6 0.000002513 -0.000000591 0.000000649 29 6 0.000002646 -0.000000462 0.000000805 30 6 0.000001998 -0.000000387 0.000000581 31 6 0.000003168 -0.000000654 0.000000903 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000570 -0.000001331 34 1 -0.000001904 0.000001306 -0.000000006 35 1 -0.000000416 0.000002438 0.000001250 36 1 0.000000622 -0.000000168 0.000000153 37 1 -0.000000639 -0.000000393 -0.000000475 38 1 0.000000421 -0.000000607 -0.000000189 39 1 0.000001580 -0.000000733 0.000000212 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002101 -0.000000286 0.000000677 42 1 -0.000000077 -0.000000979 -0.000000602 43 1 -0.000000857 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000009 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 49 DE= 8.19D-12 DEPred=-1.49D-12 R=-5.49D+00 Trust test=-5.49D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00614 0.00973 Eigenvalues --- 0.01156 0.01344 0.01503 0.01616 0.01840 Eigenvalues --- 0.01877 0.01893 0.01961 0.02085 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02208 Eigenvalues --- 0.02225 0.02229 0.02253 0.02256 0.02265 Eigenvalues --- 0.02288 0.02398 0.02482 0.02500 0.02509 Eigenvalues --- 0.02684 0.03624 0.04704 0.05398 0.05499 Eigenvalues --- 0.05827 0.06256 0.06473 0.07256 0.07454 Eigenvalues --- 0.07902 0.08343 0.09119 0.11816 0.12731 Eigenvalues --- 0.14301 0.15776 0.15871 0.15964 0.15993 Eigenvalues --- 0.16004 0.16007 0.16022 0.16045 0.16099 Eigenvalues --- 0.16137 0.16631 0.19796 0.21922 0.22154 Eigenvalues --- 0.22927 0.23000 0.23306 0.23673 0.23741 Eigenvalues --- 0.23885 0.24226 0.24460 0.24915 0.25004 Eigenvalues --- 0.25073 0.25470 0.25861 0.26138 0.26528 Eigenvalues --- 0.28392 0.29084 0.32858 0.33791 0.34730 Eigenvalues --- 0.34933 0.35489 0.35593 0.35762 0.35824 Eigenvalues --- 0.35877 0.35923 0.35951 0.36121 0.36270 Eigenvalues --- 0.36336 0.36445 0.36653 0.38621 0.40512 Eigenvalues --- 0.41430 0.41527 0.42139 0.42587 0.42972 Eigenvalues --- 0.43909 0.45161 0.45682 0.46291 0.46491 Eigenvalues --- 0.46954 0.47168 0.47313 0.48098 0.49343 Eigenvalues --- 0.50615 0.52314 0.52484 0.52884 0.53457 Eigenvalues --- 0.53877 0.54909 0.56005 0.57009 0.58074 Eigenvalues --- 0.60501 0.67128 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.57207991D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08039691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.386407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080179 6.438975 12.146543 27 6 0 0.716264 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742690 9.176965 12.534282 30 6 0 1.106026 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212662 5.375379 12.012445 39 1 0 0.565147 6.224206 14.213586 40 1 0 0.609934 10.237107 12.692014 41 1 0 1.260028 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030327 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840426 8.388165 7.274276 7.200631 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300773 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506211 10.526637 10.454161 32 H 8.272190 5.374258 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867800 8.766476 7.112872 7.025197 39 H 6.721670 12.865329 10.424416 9.389950 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116579 35 H 6.248685 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512055 9.422646 4.060437 5.615745 39 H 13.397727 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151704 10.537403 4.841585 3.482304 41 H 10.143555 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742964 25 C 10.327915 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017790 8.108751 7.268900 8.217837 27 C 12.705763 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311017 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028722 6.722763 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095583 10.573036 10.066117 8.992888 39 H 11.052552 12.052045 12.362600 11.763461 10.779397 40 H 9.905855 10.617330 10.443682 9.568368 8.814512 41 H 7.506169 8.302374 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162075 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941326 10.219995 10.600925 9.782794 8.441397 35 H 11.182585 12.209923 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561040 11.660780 11.026893 13.171052 40 H 2.667109 13.162233 11.397444 10.301404 11.126086 41 H 4.583271 10.751606 8.964010 7.896522 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343423 8.858599 43 H 3.373228 6.062516 7.711341 9.831907 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995848879 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643906474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2357 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000000233 -0.000000500 2 9 -0.000001868 0.000002493 0.000000701 3 9 0.000000736 0.000000003 0.000000303 4 8 -0.000001503 0.000000075 -0.000000576 5 1 -0.000001633 0.000000597 -0.000000299 6 7 -0.000002458 -0.000000293 -0.000001164 7 7 -0.000001011 -0.000000497 -0.000000699 8 7 -0.000001311 -0.000000625 -0.000000897 9 7 0.000000667 -0.000000272 0.000000109 10 7 0.000003731 -0.000000724 0.000001073 11 6 -0.000001761 -0.000000308 -0.000000878 12 6 -0.000002122 -0.000000502 -0.000001154 13 6 -0.000000708 -0.000000793 -0.000000746 14 6 -0.000000711 -0.000000020 -0.000000332 15 6 -0.000000609 0.000000622 0.000000154 16 6 -0.000001284 0.000001296 0.000000237 17 6 -0.000001216 0.000001898 0.000000614 18 6 -0.000000467 0.000001890 0.000000922 19 6 0.000000191 0.000001319 0.000000801 20 6 0.000000084 0.000000629 0.000000434 21 6 -0.000000012 -0.000000132 -0.000000080 22 6 -0.000000058 -0.000000195 -0.000000116 23 6 -0.000000350 -0.000000344 -0.000000360 24 6 0.000000516 -0.000000341 -0.000000005 25 6 0.000001171 -0.000000429 0.000000216 26 6 0.000001038 -0.000000560 0.000000096 27 6 0.000001682 -0.000000635 0.000000311 28 6 0.000002503 -0.000000585 0.000000672 29 6 0.000002666 -0.000000458 0.000000801 30 6 0.000001997 -0.000000385 0.000000573 31 6 0.000003183 -0.000000659 0.000000903 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001331 34 1 -0.000001898 0.000001304 -0.000000001 35 1 -0.000000407 0.000002431 0.000001255 36 1 0.000000616 -0.000000180 0.000000145 37 1 -0.000000640 -0.000000388 -0.000000490 38 1 0.000000408 -0.000000598 -0.000000180 39 1 0.000001575 -0.000000730 0.000000208 40 1 0.000003287 -0.000000418 0.000001076 41 1 0.000002113 -0.000000287 0.000000682 42 1 -0.000000076 -0.000000983 -0.000000605 43 1 -0.000000858 -0.000001252 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 50 DE= -3.46D-11 DEPred=-1.39D-12 R= 2.49D+01 Trust test= 2.49D+01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00518 0.00613 0.00970 Eigenvalues --- 0.01154 0.01342 0.01503 0.01616 0.01840 Eigenvalues --- 0.01874 0.01892 0.01961 0.02087 0.02120 Eigenvalues --- 0.02124 0.02153 0.02183 0.02188 0.02210 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02266 Eigenvalues --- 0.02288 0.02401 0.02483 0.02500 0.02509 Eigenvalues --- 0.02686 0.03624 0.04707 0.05403 0.05498 Eigenvalues --- 0.05830 0.06260 0.06454 0.07259 0.07437 Eigenvalues --- 0.07902 0.08343 0.09120 0.11815 0.12730 Eigenvalues --- 0.14281 0.15773 0.15863 0.15965 0.15993 Eigenvalues --- 0.16004 0.16007 0.16022 0.16045 0.16099 Eigenvalues --- 0.16139 0.16637 0.19808 0.21923 0.22158 Eigenvalues --- 0.22934 0.23000 0.23317 0.23666 0.23736 Eigenvalues --- 0.23875 0.24227 0.24453 0.24918 0.25002 Eigenvalues --- 0.25059 0.25478 0.25862 0.26147 0.26544 Eigenvalues --- 0.28409 0.29096 0.32871 0.33755 0.34734 Eigenvalues --- 0.34933 0.35486 0.35572 0.35756 0.35824 Eigenvalues --- 0.35877 0.35921 0.35951 0.36119 0.36271 Eigenvalues --- 0.36332 0.36434 0.36649 0.38499 0.40513 Eigenvalues --- 0.41410 0.41534 0.42141 0.42624 0.42973 Eigenvalues --- 0.43910 0.45135 0.45668 0.46289 0.46478 Eigenvalues --- 0.46960 0.47166 0.47313 0.48065 0.49348 Eigenvalues --- 0.50615 0.52323 0.52485 0.52878 0.53467 Eigenvalues --- 0.53839 0.54894 0.56000 0.57004 0.58054 Eigenvalues --- 0.60505 0.67118 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.66134651D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10288667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 -0.00000 0.00000 -0.00002 -0.00002 0.06567 D82 -3.07486 -0.00000 0.00000 -0.00002 -0.00002 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.386173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423055 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080154 6.438973 12.146537 27 6 0 0.716237 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742714 9.176967 12.534287 30 6 0 1.106051 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042446 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212617 5.375375 12.012434 39 1 0 0.565100 6.224204 14.213574 40 1 0 0.609977 10.237111 12.692023 41 1 0 1.260073 9.375413 10.467609 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296868 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867778 8.766479 7.112873 7.025188 39 H 6.721670 12.865309 10.424417 9.389951 9.291676 40 H 7.134288 11.659331 8.201117 9.013819 8.989846 41 H 4.953064 9.381376 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714835 3.436530 5.573321 12.890410 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138339 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860158 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219605 9.409449 10.338411 40 H 12.354883 11.483821 9.146797 8.406740 8.935249 41 H 9.921539 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052540 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617338 10.443689 9.568371 8.814513 41 H 7.506178 8.302386 8.221524 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182571 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528856 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580190 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985864 5.007185 3.573411 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848898 11.452070 39 H 2.665268 14.561045 11.660789 11.026881 13.171032 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432019 10.343435 8.858589 43 H 3.373228 6.062518 7.711361 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996486782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644544373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000022 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3201 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2289 1559. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000213 -0.000000526 2 9 -0.000001869 0.000002495 0.000000699 3 9 0.000000694 -0.000000021 0.000000267 4 8 -0.000001488 0.000000063 -0.000000552 5 1 -0.000001633 0.000000609 -0.000000306 6 7 -0.000002449 -0.000000301 -0.000001177 7 7 -0.000001036 -0.000000485 -0.000000701 8 7 -0.000001286 -0.000000643 -0.000000904 9 7 0.000000658 -0.000000254 0.000000106 10 7 0.000003737 -0.000000723 0.000001079 11 6 -0.000001749 -0.000000304 -0.000000872 12 6 -0.000002150 -0.000000495 -0.000001129 13 6 -0.000000698 -0.000000788 -0.000000721 14 6 -0.000000729 -0.000000065 -0.000000290 15 6 -0.000000627 0.000000689 0.000000129 16 6 -0.000001319 0.000001282 0.000000208 17 6 -0.000001201 0.000001891 0.000000623 18 6 -0.000000456 0.000001909 0.000000926 19 6 0.000000209 0.000001232 0.000000837 20 6 0.000000127 0.000000706 0.000000434 21 6 0.000000010 -0.000000157 -0.000000119 22 6 -0.000000022 -0.000000206 -0.000000132 23 6 -0.000000362 -0.000000346 -0.000000334 24 6 0.000000479 -0.000000349 0.000000017 25 6 0.000001195 -0.000000428 0.000000222 26 6 0.000001037 -0.000000556 0.000000092 27 6 0.000001702 -0.000000624 0.000000309 28 6 0.000002512 -0.000000590 0.000000650 29 6 0.000002646 -0.000000462 0.000000805 30 6 0.000001997 -0.000000387 0.000000581 31 6 0.000003168 -0.000000654 0.000000902 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000569 -0.000001331 34 1 -0.000001904 0.000001306 -0.000000006 35 1 -0.000000416 0.000002438 0.000001250 36 1 0.000000622 -0.000000169 0.000000153 37 1 -0.000000639 -0.000000393 -0.000000476 38 1 0.000000421 -0.000000606 -0.000000189 39 1 0.000001580 -0.000000732 0.000000212 40 1 0.000003282 -0.000000421 0.000001075 41 1 0.000002101 -0.000000286 0.000000677 42 1 -0.000000077 -0.000000979 -0.000000603 43 1 -0.000000857 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000033 RMS 0.000000009 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 51 DE= 3.64D-12 DEPred=-1.39D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00614 0.00971 Eigenvalues --- 0.01156 0.01343 0.01503 0.01616 0.01840 Eigenvalues --- 0.01877 0.01893 0.01961 0.02085 0.02119 Eigenvalues --- 0.02124 0.02151 0.02183 0.02188 0.02208 Eigenvalues --- 0.02225 0.02229 0.02253 0.02256 0.02265 Eigenvalues --- 0.02289 0.02399 0.02483 0.02500 0.02509 Eigenvalues --- 0.02688 0.03625 0.04704 0.05400 0.05500 Eigenvalues --- 0.05826 0.06262 0.06473 0.07259 0.07458 Eigenvalues --- 0.07902 0.08343 0.09117 0.11813 0.12729 Eigenvalues --- 0.14287 0.15774 0.15870 0.15965 0.15993 Eigenvalues --- 0.16004 0.16007 0.16023 0.16044 0.16099 Eigenvalues --- 0.16139 0.16644 0.19795 0.21916 0.22150 Eigenvalues --- 0.22928 0.22997 0.23315 0.23671 0.23743 Eigenvalues --- 0.23887 0.24229 0.24465 0.24915 0.25002 Eigenvalues --- 0.25072 0.25478 0.25862 0.26156 0.26545 Eigenvalues --- 0.28395 0.29106 0.32871 0.33791 0.34732 Eigenvalues --- 0.34935 0.35489 0.35595 0.35759 0.35825 Eigenvalues --- 0.35877 0.35923 0.35951 0.36123 0.36275 Eigenvalues --- 0.36337 0.36441 0.36649 0.38612 0.40521 Eigenvalues --- 0.41421 0.41532 0.42141 0.42606 0.42973 Eigenvalues --- 0.43900 0.45151 0.45689 0.46293 0.46477 Eigenvalues --- 0.46954 0.47168 0.47316 0.48058 0.49346 Eigenvalues --- 0.50621 0.52321 0.52484 0.52888 0.53454 Eigenvalues --- 0.53872 0.54896 0.56019 0.57019 0.58083 Eigenvalues --- 0.60507 0.67120 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.46372562D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08042271D-03 Skip linear search -- no minimum in search direction. 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 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 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1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.292349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234292 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421513 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227593 1.527513 7 7 0 4.819754 8.234193 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241149 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343431 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080178 6.438975 12.146543 27 6 0 0.716263 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742691 9.176965 12.534282 30 6 0 1.106026 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212661 5.375379 12.012445 39 1 0 0.565147 6.224206 14.213586 40 1 0 0.609935 10.237107 12.692014 41 1 0 1.260029 9.375409 10.467599 42 1 0 4.721546 8.543475 5.030354 43 1 0 5.030327 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039631 12.015773 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506211 10.526637 10.454161 32 H 8.272190 5.374258 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867800 8.766476 7.112872 7.025197 39 H 6.721670 12.865329 10.424416 9.389950 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381361 5.927250 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116579 35 H 6.248685 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512055 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742964 25 C 10.327915 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483826 9.146805 8.406742 8.935247 41 H 9.921545 9.028722 6.722763 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077445 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177515 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062648 8.272148 7.356794 31 C 11.776945 12.603330 12.623065 11.864949 11.028467 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095583 10.573035 10.066117 8.992888 39 H 11.052551 12.052045 12.362600 11.763461 10.779397 40 H 9.905856 10.617330 10.443682 9.568368 8.814512 41 H 7.506169 8.302374 8.221513 7.356869 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162075 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532838 5.242861 5.441814 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586797 10.937113 11.481710 10.778544 9.407321 34 H 8.941326 10.219994 10.600925 9.782794 8.441397 35 H 11.182585 12.209922 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561040 11.660780 11.026893 13.171051 40 H 2.667109 13.162233 11.397444 10.301405 11.126086 41 H 4.583271 10.751606 8.964009 7.896523 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302555 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343423 8.858599 43 H 3.373228 6.062516 7.711342 9.831907 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995850017 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643907613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000021 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2003 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2144 1811. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000000233 -0.000000501 2 9 -0.000001868 0.000002493 0.000000701 3 9 0.000000736 0.000000003 0.000000303 4 8 -0.000001503 0.000000075 -0.000000575 5 1 -0.000001633 0.000000597 -0.000000299 6 7 -0.000002458 -0.000000294 -0.000001163 7 7 -0.000001012 -0.000000497 -0.000000699 8 7 -0.000001311 -0.000000625 -0.000000896 9 7 0.000000666 -0.000000272 0.000000109 10 7 0.000003731 -0.000000723 0.000001073 11 6 -0.000001760 -0.000000307 -0.000000877 12 6 -0.000002123 -0.000000503 -0.000001155 13 6 -0.000000707 -0.000000793 -0.000000747 14 6 -0.000000711 -0.000000021 -0.000000331 15 6 -0.000000609 0.000000624 0.000000154 16 6 -0.000001285 0.000001296 0.000000237 17 6 -0.000001216 0.000001897 0.000000614 18 6 -0.000000466 0.000001891 0.000000922 19 6 0.000000192 0.000001318 0.000000802 20 6 0.000000084 0.000000629 0.000000433 21 6 -0.000000012 -0.000000132 -0.000000080 22 6 -0.000000057 -0.000000195 -0.000000116 23 6 -0.000000350 -0.000000343 -0.000000360 24 6 0.000000515 -0.000000341 -0.000000005 25 6 0.000001172 -0.000000429 0.000000217 26 6 0.000001038 -0.000000560 0.000000096 27 6 0.000001682 -0.000000635 0.000000311 28 6 0.000002503 -0.000000585 0.000000672 29 6 0.000002665 -0.000000458 0.000000801 30 6 0.000001997 -0.000000385 0.000000574 31 6 0.000003183 -0.000000659 0.000000902 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001331 34 1 -0.000001898 0.000001304 -0.000000001 35 1 -0.000000407 0.000002431 0.000001255 36 1 0.000000616 -0.000000180 0.000000145 37 1 -0.000000640 -0.000000388 -0.000000490 38 1 0.000000408 -0.000000598 -0.000000180 39 1 0.000001575 -0.000000730 0.000000208 40 1 0.000003287 -0.000000418 0.000001076 41 1 0.000002113 -0.000000287 0.000000682 42 1 -0.000000076 -0.000000983 -0.000000605 43 1 -0.000000858 -0.000001252 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 52 DE= 1.46D-11 DEPred=-1.29D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00518 0.00613 0.00968 Eigenvalues --- 0.01154 0.01341 0.01503 0.01616 0.01840 Eigenvalues --- 0.01874 0.01892 0.01960 0.02087 0.02120 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02210 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02267 Eigenvalues --- 0.02288 0.02403 0.02483 0.02500 0.02509 Eigenvalues --- 0.02690 0.03624 0.04708 0.05404 0.05499 Eigenvalues --- 0.05830 0.06266 0.06454 0.07261 0.07441 Eigenvalues --- 0.07903 0.08343 0.09119 0.11811 0.12729 Eigenvalues --- 0.14269 0.15771 0.15862 0.15966 0.15993 Eigenvalues --- 0.16004 0.16007 0.16022 0.16045 0.16099 Eigenvalues --- 0.16141 0.16650 0.19807 0.21918 0.22154 Eigenvalues --- 0.22934 0.22997 0.23326 0.23665 0.23738 Eigenvalues --- 0.23878 0.24229 0.24458 0.24918 0.25001 Eigenvalues --- 0.25059 0.25485 0.25864 0.26164 0.26561 Eigenvalues --- 0.28412 0.29118 0.32883 0.33756 0.34736 Eigenvalues --- 0.34934 0.35485 0.35573 0.35753 0.35825 Eigenvalues --- 0.35877 0.35921 0.35951 0.36120 0.36276 Eigenvalues --- 0.36333 0.36431 0.36646 0.38493 0.40521 Eigenvalues --- 0.41403 0.41539 0.42143 0.42642 0.42973 Eigenvalues --- 0.43901 0.45126 0.45675 0.46291 0.46464 Eigenvalues --- 0.46961 0.47165 0.47317 0.48031 0.49351 Eigenvalues --- 0.50623 0.52330 0.52485 0.52883 0.53463 Eigenvalues --- 0.53838 0.54882 0.56015 0.57014 0.58064 Eigenvalues --- 0.60512 0.67111 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.54253508D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10218756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.291510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362749 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423055 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345458 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080154 6.438973 12.146537 27 6 0 0.716238 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742714 9.176967 12.534287 30 6 0 1.106051 8.695201 11.291793 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042446 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259819 6.266845 3.208682 35 1 0 -0.156507 9.934277 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212617 5.375375 12.012434 39 1 0 0.565101 6.224204 14.213574 40 1 0 0.609977 10.237111 12.692023 41 1 0 1.260072 9.375413 10.467609 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773871 7.039623 6.336657 6.296868 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015760 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526638 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867778 8.766479 7.112873 7.025188 39 H 6.721670 12.865309 10.424417 9.389951 9.291676 40 H 7.134288 11.659331 8.201117 9.013819 8.989846 41 H 4.953064 9.381375 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714835 3.436530 5.573321 12.890410 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893096 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138339 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017796 8.108758 7.268901 8.217833 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860158 8.145838 7.311019 8.350758 39 H 13.580050 12.127117 10.219605 9.409449 10.338411 40 H 12.354883 11.483821 9.146798 8.406740 8.935249 41 H 9.921539 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095566 10.573019 10.066107 8.992883 39 H 11.052540 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617338 10.443689 9.568371 8.814513 41 H 7.506178 8.302386 8.221524 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182572 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528856 8.517127 7.231907 43 H 7.762905 9.016766 9.382271 8.580191 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985864 5.007185 3.573411 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324237 8.848898 11.452071 39 H 2.665268 14.561045 11.660789 11.026881 13.171033 40 H 2.667109 13.162227 11.397440 10.301411 11.126095 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432019 10.343435 8.858589 43 H 3.373228 6.062518 7.711361 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996482543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644540134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000021 -0.000012 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1712 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000213 -0.000000526 2 9 -0.000001869 0.000002495 0.000000699 3 9 0.000000695 -0.000000020 0.000000267 4 8 -0.000001488 0.000000063 -0.000000553 5 1 -0.000001633 0.000000609 -0.000000306 6 7 -0.000002449 -0.000000300 -0.000001177 7 7 -0.000001036 -0.000000486 -0.000000701 8 7 -0.000001286 -0.000000642 -0.000000903 9 7 0.000000658 -0.000000255 0.000000107 10 7 0.000003737 -0.000000723 0.000001079 11 6 -0.000001749 -0.000000304 -0.000000873 12 6 -0.000002150 -0.000000495 -0.000001130 13 6 -0.000000697 -0.000000788 -0.000000722 14 6 -0.000000729 -0.000000065 -0.000000291 15 6 -0.000000628 0.000000688 0.000000128 16 6 -0.000001318 0.000001283 0.000000209 17 6 -0.000001201 0.000001891 0.000000623 18 6 -0.000000456 0.000001910 0.000000926 19 6 0.000000209 0.000001232 0.000000836 20 6 0.000000125 0.000000705 0.000000433 21 6 0.000000009 -0.000000156 -0.000000118 22 6 -0.000000022 -0.000000206 -0.000000133 23 6 -0.000000362 -0.000000345 -0.000000333 24 6 0.000000479 -0.000000349 0.000000016 25 6 0.000001194 -0.000000428 0.000000222 26 6 0.000001037 -0.000000556 0.000000093 27 6 0.000001702 -0.000000625 0.000000309 28 6 0.000002512 -0.000000590 0.000000651 29 6 0.000002647 -0.000000462 0.000000804 30 6 0.000001997 -0.000000387 0.000000581 31 6 0.000003169 -0.000000654 0.000000902 32 1 -0.000001766 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000569 -0.000001331 34 1 -0.000001903 0.000001306 -0.000000006 35 1 -0.000000415 0.000002438 0.000001250 36 1 0.000000622 -0.000000169 0.000000152 37 1 -0.000000639 -0.000000393 -0.000000476 38 1 0.000000421 -0.000000606 -0.000000188 39 1 0.000001580 -0.000000732 0.000000212 40 1 0.000003282 -0.000000422 0.000001075 41 1 0.000002101 -0.000000286 0.000000677 42 1 -0.000000077 -0.000000980 -0.000000603 43 1 -0.000000858 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000009 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 DE= -4.37D-11 DEPred=-1.29D-12 R= 3.38D+01 Trust test= 3.38D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00615 0.00969 Eigenvalues --- 0.01157 0.01342 0.01503 0.01617 0.01840 Eigenvalues --- 0.01876 0.01894 0.01960 0.02085 0.02119 Eigenvalues --- 0.02125 0.02150 0.02183 0.02188 0.02209 Eigenvalues --- 0.02225 0.02229 0.02253 0.02256 0.02266 Eigenvalues --- 0.02289 0.02400 0.02483 0.02500 0.02509 Eigenvalues --- 0.02692 0.03625 0.04705 0.05401 0.05501 Eigenvalues --- 0.05826 0.06268 0.06472 0.07261 0.07461 Eigenvalues --- 0.07903 0.08343 0.09116 0.11810 0.12728 Eigenvalues --- 0.14275 0.15773 0.15868 0.15965 0.15993 Eigenvalues --- 0.16004 0.16007 0.16023 0.16044 0.16099 Eigenvalues --- 0.16141 0.16656 0.19795 0.21911 0.22147 Eigenvalues --- 0.22928 0.22995 0.23323 0.23670 0.23744 Eigenvalues --- 0.23889 0.24231 0.24469 0.24915 0.25000 Eigenvalues --- 0.25072 0.25486 0.25864 0.26173 0.26563 Eigenvalues --- 0.28399 0.29127 0.32883 0.33792 0.34734 Eigenvalues --- 0.34936 0.35488 0.35596 0.35755 0.35826 Eigenvalues --- 0.35877 0.35922 0.35951 0.36124 0.36280 Eigenvalues --- 0.36337 0.36438 0.36647 0.38603 0.40529 Eigenvalues --- 0.41413 0.41537 0.42143 0.42624 0.42974 Eigenvalues --- 0.43891 0.45141 0.45696 0.46295 0.46463 Eigenvalues --- 0.46956 0.47168 0.47320 0.48026 0.49350 Eigenvalues --- 0.50629 0.52328 0.52484 0.52892 0.53450 Eigenvalues --- 0.53872 0.54884 0.56033 0.57028 0.58093 Eigenvalues --- 0.60514 0.67115 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.36653790D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08045292D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.207366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234292 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421513 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227593 1.527513 7 7 0 4.819754 8.234193 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727327 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056272 4.149315 16 6 0 1.277396 7.345463 3.241149 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343431 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080178 6.438975 12.146543 27 6 0 0.716263 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742691 9.176965 12.534282 30 6 0 1.106027 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259816 6.266850 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212661 5.375379 12.012444 39 1 0 0.565146 6.224206 14.213585 40 1 0 0.609936 10.237107 12.692015 41 1 0 1.260029 9.375409 10.467600 42 1 0 4.721546 8.543475 5.030354 43 1 0 5.030327 6.848474 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613882 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665681 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039631 12.015773 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344998 30 C 4.997099 10.044884 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272190 5.374258 5.218172 5.589221 6.056387 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867799 8.766476 7.112872 7.025196 39 H 6.721670 12.865328 10.424416 9.389951 9.291682 40 H 7.134288 11.659321 8.201121 9.013818 8.989842 41 H 4.953064 9.381361 5.927250 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116579 35 H 6.248686 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512055 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566930 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197692 5.618531 4.709741 5.822223 24 C 8.972150 7.615485 5.676486 4.774008 5.742964 25 C 10.327915 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411799 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350764 39 H 13.580044 12.127110 10.219596 9.409448 10.338417 40 H 12.354889 11.483825 9.146805 8.406742 8.935247 41 H 9.921545 9.028722 6.722763 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077445 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841959 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177515 11.152521 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372659 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062648 8.272148 7.356794 31 C 11.776945 12.603330 12.623065 11.864949 11.028466 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095582 10.573035 10.066117 8.992888 39 H 11.052551 12.052045 12.362599 11.763461 10.779397 40 H 9.905856 10.617331 10.443682 9.568368 8.814512 41 H 7.506169 8.302374 8.221513 7.356869 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235719 6.578191 7.945111 35 H 6.007708 7.073558 9.162075 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532838 5.242861 5.441814 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586797 10.937114 11.481710 10.778544 9.407321 34 H 8.941326 10.219994 10.600925 9.782794 8.441397 35 H 11.182585 12.209922 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561041 11.660781 11.026892 13.171051 40 H 2.667109 13.162233 11.397443 10.301405 11.126087 41 H 4.583271 10.751606 8.964009 7.896523 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302555 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343424 8.858599 43 H 3.373228 6.062516 7.711342 9.831908 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995850856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643908452 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3062. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3140 517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3062. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000000233 -0.000000502 2 9 -0.000001868 0.000002493 0.000000701 3 9 0.000000735 0.000000003 0.000000303 4 8 -0.000001503 0.000000075 -0.000000575 5 1 -0.000001632 0.000000597 -0.000000300 6 7 -0.000002458 -0.000000294 -0.000001162 7 7 -0.000001013 -0.000000496 -0.000000699 8 7 -0.000001310 -0.000000625 -0.000000895 9 7 0.000000666 -0.000000271 0.000000109 10 7 0.000003731 -0.000000723 0.000001073 11 6 -0.000001760 -0.000000307 -0.000000877 12 6 -0.000002123 -0.000000503 -0.000001155 13 6 -0.000000707 -0.000000793 -0.000000747 14 6 -0.000000711 -0.000000022 -0.000000331 15 6 -0.000000610 0.000000626 0.000000153 16 6 -0.000001286 0.000001295 0.000000237 17 6 -0.000001217 0.000001897 0.000000614 18 6 -0.000000466 0.000001892 0.000000923 19 6 0.000000192 0.000001316 0.000000803 20 6 0.000000085 0.000000630 0.000000432 21 6 -0.000000012 -0.000000133 -0.000000080 22 6 -0.000000057 -0.000000194 -0.000000117 23 6 -0.000000350 -0.000000343 -0.000000359 24 6 0.000000515 -0.000000342 -0.000000005 25 6 0.000001172 -0.000000430 0.000000217 26 6 0.000001038 -0.000000560 0.000000095 27 6 0.000001682 -0.000000635 0.000000311 28 6 0.000002503 -0.000000584 0.000000672 29 6 0.000002665 -0.000000458 0.000000801 30 6 0.000001997 -0.000000385 0.000000574 31 6 0.000003183 -0.000000659 0.000000902 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000570 -0.000001331 34 1 -0.000001897 0.000001304 -0.000000001 35 1 -0.000000407 0.000002431 0.000001255 36 1 0.000000616 -0.000000180 0.000000145 37 1 -0.000000640 -0.000000388 -0.000000489 38 1 0.000000409 -0.000000599 -0.000000180 39 1 0.000001575 -0.000000730 0.000000208 40 1 0.000003287 -0.000000418 0.000001076 41 1 0.000002113 -0.000000287 0.000000682 42 1 -0.000000076 -0.000000983 -0.000000605 43 1 -0.000000858 -0.000001252 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 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 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 54 DE= 4.68D-11 DEPred=-1.21D-12 R=-3.88D+01 Trust test=-3.88D+01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00519 0.00613 0.00966 Eigenvalues --- 0.01154 0.01340 0.01503 0.01617 0.01840 Eigenvalues --- 0.01874 0.01892 0.01960 0.02087 0.02119 Eigenvalues --- 0.02124 0.02152 0.02183 0.02188 0.02211 Eigenvalues --- 0.02225 0.02230 0.02253 0.02256 0.02268 Eigenvalues --- 0.02288 0.02404 0.02483 0.02500 0.02509 Eigenvalues --- 0.02694 0.03625 0.04708 0.05406 0.05500 Eigenvalues --- 0.05829 0.06271 0.06454 0.07262 0.07445 Eigenvalues --- 0.07903 0.08343 0.09118 0.11808 0.12727 Eigenvalues --- 0.14258 0.15769 0.15861 0.15966 0.15993 Eigenvalues --- 0.16004 0.16007 0.16023 0.16044 0.16100 Eigenvalues --- 0.16143 0.16662 0.19807 0.21912 0.22150 Eigenvalues --- 0.22934 0.22995 0.23334 0.23663 0.23740 Eigenvalues --- 0.23880 0.24232 0.24463 0.24917 0.24999 Eigenvalues --- 0.25059 0.25493 0.25865 0.26180 0.26580 Eigenvalues --- 0.28415 0.29139 0.32894 0.33758 0.34738 Eigenvalues --- 0.34935 0.35484 0.35575 0.35750 0.35826 Eigenvalues --- 0.35877 0.35921 0.35951 0.36121 0.36281 Eigenvalues --- 0.36333 0.36428 0.36644 0.38488 0.40529 Eigenvalues --- 0.41396 0.41544 0.42145 0.42658 0.42974 Eigenvalues --- 0.43892 0.45118 0.45683 0.46294 0.46449 Eigenvalues --- 0.46963 0.47166 0.47320 0.48003 0.49355 Eigenvalues --- 0.50630 0.52336 0.52485 0.52887 0.53457 Eigenvalues --- 0.53840 0.54872 0.56032 0.57024 0.58075 Eigenvalues --- 0.60518 0.67106 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.43675691D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10153798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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-3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.206249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362749 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423055 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345458 3.241151 17 6 0 0.552534 8.055223 2.301453 18 6 0 0.533900 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080155 6.438973 12.146537 27 6 0 0.716238 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742713 9.176967 12.534287 30 6 0 1.106050 8.695201 11.291793 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042446 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259819 6.266845 3.208682 35 1 0 -0.156507 9.934277 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212618 5.375375 12.012435 39 1 0 0.565102 6.224204 14.213574 40 1 0 0.609976 10.237111 12.692023 41 1 0 1.260071 9.375412 10.467609 42 1 0 4.721545 8.543480 5.030352 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410238 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773871 7.039623 6.336657 6.296868 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015760 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867778 8.766479 7.112873 7.025188 39 H 6.721670 12.865309 10.424417 9.389951 9.291676 40 H 7.134288 11.659330 8.201117 9.013819 8.989846 41 H 4.953064 9.381375 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714835 3.436530 5.573321 12.890410 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893096 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658888 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091090 4.204592 3.500717 30 C 10.752889 9.498487 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665089 3.329981 7.685828 38 H 11.138339 10.512064 9.422657 4.060438 5.615745 39 H 13.397733 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017796 8.108758 7.268901 8.217833 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860158 8.145838 7.311019 8.350759 39 H 13.580050 12.127117 10.219605 9.409449 10.338411 40 H 12.354883 11.483821 9.146798 8.406740 8.935249 41 H 9.921539 9.028716 6.722753 5.934720 6.504003 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990812 10.330777 9.733747 8.704092 27 C 10.177507 11.152511 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028464 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990041 10.095566 10.573020 10.066107 8.992883 39 H 11.052540 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617338 10.443689 9.568371 8.814513 41 H 7.506178 8.302386 8.221524 7.356875 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070110 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782796 8.441401 35 H 11.182572 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528856 8.517127 7.231907 43 H 7.762905 9.016766 9.382271 8.580191 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985864 5.007185 3.573411 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324237 8.848898 11.452071 39 H 2.665268 14.561045 11.660789 11.026881 13.171033 40 H 2.667109 13.162227 11.397440 10.301411 11.126095 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586542 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432019 10.343435 8.858589 43 H 3.373228 6.062518 7.711361 9.831922 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996478598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644536189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000020 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1218 919. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000213 -0.000000525 2 9 -0.000001869 0.000002495 0.000000699 3 9 0.000000695 -0.000000019 0.000000267 4 8 -0.000001489 0.000000064 -0.000000553 5 1 -0.000001632 0.000000609 -0.000000306 6 7 -0.000002449 -0.000000300 -0.000001176 7 7 -0.000001036 -0.000000486 -0.000000701 8 7 -0.000001287 -0.000000642 -0.000000902 9 7 0.000000658 -0.000000255 0.000000107 10 7 0.000003737 -0.000000723 0.000001079 11 6 -0.000001749 -0.000000304 -0.000000874 12 6 -0.000002149 -0.000000496 -0.000001131 13 6 -0.000000697 -0.000000788 -0.000000723 14 6 -0.000000728 -0.000000064 -0.000000292 15 6 -0.000000628 0.000000687 0.000000128 16 6 -0.000001317 0.000001283 0.000000210 17 6 -0.000001202 0.000001891 0.000000623 18 6 -0.000000455 0.000001910 0.000000926 19 6 0.000000209 0.000001233 0.000000836 20 6 0.000000124 0.000000704 0.000000433 21 6 0.000000009 -0.000000155 -0.000000116 22 6 -0.000000023 -0.000000206 -0.000000133 23 6 -0.000000362 -0.000000345 -0.000000333 24 6 0.000000480 -0.000000349 0.000000015 25 6 0.000001194 -0.000000428 0.000000222 26 6 0.000001037 -0.000000556 0.000000093 27 6 0.000001701 -0.000000625 0.000000309 28 6 0.000002511 -0.000000590 0.000000652 29 6 0.000002647 -0.000000462 0.000000804 30 6 0.000001997 -0.000000386 0.000000581 31 6 0.000003170 -0.000000655 0.000000901 32 1 -0.000001766 -0.000000163 -0.000000807 33 1 -0.000002490 -0.000000569 -0.000001332 34 1 -0.000001903 0.000001306 -0.000000006 35 1 -0.000000415 0.000002437 0.000001251 36 1 0.000000622 -0.000000170 0.000000152 37 1 -0.000000639 -0.000000393 -0.000000476 38 1 0.000000421 -0.000000606 -0.000000188 39 1 0.000001580 -0.000000732 0.000000212 40 1 0.000003282 -0.000000422 0.000001075 41 1 0.000002101 -0.000000286 0.000000678 42 1 -0.000000077 -0.000000980 -0.000000603 43 1 -0.000000858 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000008 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 55 DE= -3.59D-11 DEPred=-1.21D-12 R= 2.98D+01 Trust test= 2.98D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00524 0.00615 0.00968 Eigenvalues --- 0.01157 0.01340 0.01503 0.01617 0.01840 Eigenvalues --- 0.01876 0.01894 0.01960 0.02085 0.02119 Eigenvalues --- 0.02125 0.02150 0.02183 0.02188 0.02209 Eigenvalues --- 0.02225 0.02229 0.02253 0.02256 0.02267 Eigenvalues --- 0.02289 0.02402 0.02483 0.02501 0.02510 Eigenvalues --- 0.02696 0.03625 0.04706 0.05402 0.05501 Eigenvalues --- 0.05826 0.06273 0.06472 0.07262 0.07464 Eigenvalues --- 0.07903 0.08343 0.09115 0.11807 0.12726 Eigenvalues --- 0.14264 0.15771 0.15868 0.15966 0.15993 Eigenvalues --- 0.16004 0.16007 0.16023 0.16044 0.16100 Eigenvalues --- 0.16142 0.16669 0.19796 0.21905 0.22144 Eigenvalues --- 0.22928 0.22993 0.23332 0.23668 0.23746 Eigenvalues --- 0.23891 0.24234 0.24473 0.24914 0.24999 Eigenvalues --- 0.25072 0.25493 0.25865 0.26189 0.26582 Eigenvalues --- 0.28403 0.29148 0.32893 0.33794 0.34735 Eigenvalues --- 0.34937 0.35487 0.35597 0.35752 0.35826 Eigenvalues --- 0.35877 0.35922 0.35952 0.36125 0.36284 Eigenvalues --- 0.36338 0.36435 0.36644 0.38594 0.40537 Eigenvalues --- 0.41405 0.41542 0.42146 0.42641 0.42975 Eigenvalues --- 0.43882 0.45132 0.45702 0.46297 0.46450 Eigenvalues --- 0.46959 0.47169 0.47323 0.48001 0.49355 Eigenvalues --- 0.50636 0.52334 0.52485 0.52896 0.53444 Eigenvalues --- 0.53875 0.54874 0.56049 0.57038 0.58104 Eigenvalues --- 0.60521 0.67112 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.27908892D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08048987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 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-3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.130403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234292 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421513 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873586 6.227593 1.527513 7 7 0 4.819754 8.234194 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727327 6.046977 2.824484 13 6 0 4.442724 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056272 4.149315 16 6 0 1.277396 7.345463 3.241149 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447142 2.278529 19 6 0 1.343431 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080177 6.438975 12.146543 27 6 0 0.716262 6.910697 13.393878 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742691 9.176965 12.534282 30 6 0 1.106027 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259816 6.266850 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212660 5.375379 12.012444 39 1 0 0.565145 6.224206 14.213585 40 1 0 0.609937 10.237107 12.692015 41 1 0 1.260030 9.375410 10.467600 42 1 0 4.721546 8.543475 5.030354 43 1 0 5.030327 6.848474 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613882 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665681 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039631 12.015773 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344998 30 C 4.997099 10.044884 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056387 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176765 7.628671 5.180605 5.083745 38 H 4.371180 10.867799 8.766476 7.112872 7.025196 39 H 6.721670 12.865328 10.424416 9.389951 9.291682 40 H 7.134288 11.659321 8.201121 9.013818 8.989842 41 H 4.953064 9.381361 5.927249 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663358 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093570 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445872 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120728 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498490 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116579 35 H 6.248686 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512056 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566930 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197692 5.618531 4.709741 5.822223 24 C 8.972150 7.615485 5.676486 4.774008 5.742964 25 C 10.327915 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411799 28 C 12.950602 11.765077 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353480 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350764 39 H 13.580045 12.127110 10.219596 9.409448 10.338417 40 H 12.354889 11.483825 9.146805 8.406741 8.935247 41 H 9.921545 9.028722 6.722763 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077445 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841959 9.087643 8.420189 7.400003 26 C 8.953584 9.990822 10.330788 9.733755 8.704096 27 C 10.177515 11.152521 11.402535 10.760313 9.787859 28 C 10.418490 11.292350 11.372659 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451615 8.605319 30 C 8.164800 9.030066 9.062648 8.272148 7.356794 31 C 11.776945 12.603330 12.623065 11.864949 11.028466 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095582 10.573035 10.066116 8.992888 39 H 11.052551 12.052044 12.362599 11.763461 10.779397 40 H 9.905856 10.617331 10.443682 9.568368 8.814512 41 H 7.506170 8.302374 8.221513 7.356869 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959648 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235719 6.578191 7.945111 35 H 6.007708 7.073558 9.162074 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901973 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532838 5.242861 5.441814 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586797 10.937114 11.481710 10.778544 9.407321 34 H 8.941326 10.219994 10.600925 9.782794 8.441397 35 H 11.182584 12.209922 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848911 11.452089 39 H 2.665268 14.561041 11.660781 11.026892 13.171051 40 H 2.667109 13.162233 11.397443 10.301405 11.126087 41 H 4.583271 10.751606 8.964009 7.896523 9.000861 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302555 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432005 10.343424 8.858599 43 H 3.373228 6.062516 7.711342 9.831908 9.115270 41 42 43 41 H 0.000000 42 H 6.499065 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995851606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643909202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3060 2999. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2522 1317. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000932 -0.000000237 -0.000000572 2 9 -0.000001862 0.000002503 0.000000716 3 9 0.000000756 0.000000004 0.000000313 4 8 -0.000001485 0.000000082 -0.000000571 5 1 -0.000001652 0.000000594 -0.000000297 6 7 -0.000002458 -0.000000294 -0.000001170 7 7 -0.000001018 -0.000000507 -0.000000692 8 7 -0.000001306 -0.000000615 -0.000000902 9 7 0.000000667 -0.000000170 0.000000082 10 7 0.000003726 -0.000000718 0.000001088 11 6 -0.000001759 -0.000000304 -0.000000874 12 6 -0.000002123 -0.000000497 -0.000001149 13 6 -0.000000714 -0.000000804 -0.000000760 14 6 -0.000000677 -0.000000024 -0.000000390 15 6 -0.000000646 0.000000679 0.000000122 16 6 -0.000001295 0.000001285 0.000000238 17 6 -0.000001186 0.000001986 0.000000620 18 6 -0.000000369 0.000002063 0.000001025 19 6 0.000000158 0.000000867 0.000000779 20 6 -0.000000018 0.000000796 0.000000331 21 6 0.000000014 -0.000000110 -0.000000147 22 6 -0.000000073 -0.000000255 -0.000000080 23 6 -0.000000360 -0.000000377 -0.000000313 24 6 0.000000505 -0.000000392 0.000000049 25 6 0.000001167 -0.000000412 0.000000228 26 6 0.000001024 -0.000000579 0.000000143 27 6 0.000001669 -0.000000570 0.000000328 28 6 0.000002493 -0.000000574 0.000000709 29 6 0.000002657 -0.000000494 0.000000856 30 6 0.000001995 -0.000000348 0.000000584 31 6 0.000003214 -0.000000699 0.000000798 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002487 -0.000000574 -0.000001329 34 1 -0.000001896 0.000001300 0.000000000 35 1 -0.000000397 0.000002404 0.000001274 36 1 0.000000614 -0.000000142 0.000000153 37 1 -0.000000647 -0.000000421 -0.000000464 38 1 0.000000408 -0.000000614 -0.000000191 39 1 0.000001574 -0.000000731 0.000000193 40 1 0.000003295 -0.000000425 0.000001068 41 1 0.000002120 -0.000000284 0.000000671 42 1 -0.000000076 -0.000000977 -0.000000600 43 1 -0.000000854 -0.000001257 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000034 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 56 DE= 4.37D-11 DEPred=-1.13D-12 R=-3.86D+01 Trust test=-3.86D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00115 0.00357 0.00518 0.00613 0.00952 Eigenvalues --- 0.01154 0.01339 0.01505 0.01616 0.01840 Eigenvalues --- 0.01877 0.01897 0.01961 0.02089 0.02119 Eigenvalues --- 0.02124 0.02151 0.02183 0.02188 0.02212 Eigenvalues --- 0.02225 0.02230 0.02254 0.02257 0.02274 Eigenvalues --- 0.02288 0.02408 0.02483 0.02501 0.02511 Eigenvalues --- 0.02696 0.03625 0.04707 0.05407 0.05494 Eigenvalues --- 0.05836 0.06275 0.06437 0.07268 0.07412 Eigenvalues --- 0.07904 0.08343 0.09113 0.11814 0.12727 Eigenvalues --- 0.14254 0.15765 0.15846 0.15968 0.15995 Eigenvalues --- 0.16004 0.16007 0.16022 0.16042 0.16095 Eigenvalues --- 0.16130 0.16680 0.19814 0.21911 0.22152 Eigenvalues --- 0.22918 0.22993 0.23354 0.23656 0.23747 Eigenvalues --- 0.23867 0.24221 0.24456 0.24919 0.24998 Eigenvalues --- 0.25052 0.25502 0.25866 0.26198 0.26590 Eigenvalues --- 0.28414 0.29162 0.32876 0.33709 0.34711 Eigenvalues --- 0.34941 0.35456 0.35528 0.35739 0.35827 Eigenvalues --- 0.35877 0.35918 0.35952 0.36125 0.36277 Eigenvalues --- 0.36344 0.36425 0.36645 0.38387 0.40530 Eigenvalues --- 0.41329 0.41554 0.42162 0.42676 0.42976 Eigenvalues --- 0.43865 0.45139 0.45776 0.46315 0.46463 Eigenvalues --- 0.46956 0.47180 0.47317 0.47965 0.49329 Eigenvalues --- 0.50691 0.52328 0.52479 0.52907 0.53474 Eigenvalues --- 0.53594 0.54837 0.56007 0.57076 0.58129 Eigenvalues --- 0.60532 0.67108 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.06386462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15479699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85434 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94978 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 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-0.00004 -0.00004 0.06565 D82 -3.07486 -0.00000 0.00000 -0.00004 -0.00004 -3.07490 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.650071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234307 5.342314 7.762460 2 9 0 -0.198567 7.362740 1.421525 3 9 0 2.998688 10.100563 4.847678 4 8 0 2.761374 5.897939 5.089917 5 1 0 1.817868 5.707474 5.021253 6 7 0 4.873585 6.227602 1.527507 7 7 0 4.819746 8.234203 2.561546 8 7 0 4.705051 7.231196 3.459928 9 7 0 1.903806 7.715300 8.766796 10 7 0 -0.137038 9.173429 15.922654 11 6 0 4.921954 7.579994 1.423051 12 6 0 4.727333 6.046986 2.824480 13 6 0 4.442728 7.513023 4.846431 14 6 0 2.948312 7.290980 5.173660 15 6 0 2.060759 8.056268 4.149318 16 6 0 1.277396 7.345453 3.241156 17 6 0 0.552531 8.055217 2.301459 18 6 0 0.533893 9.447128 2.278536 19 6 0 1.343417 10.150883 3.152195 20 6 0 2.099716 9.442018 4.040773 21 6 0 2.594264 7.819432 6.500906 22 6 0 2.235041 7.103524 7.621655 23 6 0 1.793064 5.501510 9.374240 24 6 0 1.660241 6.846265 9.749058 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080134 6.438972 12.146532 27 6 0 0.716216 6.910696 13.393866 28 6 0 0.545610 8.283467 13.591488 29 6 0 0.742731 9.176969 12.534290 30 6 0 1.106070 8.695202 11.291797 31 6 0 0.168948 8.774647 14.878379 32 1 0 5.042436 8.095791 0.484965 33 1 0 4.637789 5.109143 3.344170 34 1 0 1.259822 6.266841 3.208687 35 1 0 -0.156516 9.934268 1.596499 36 1 0 2.603949 8.893405 6.620754 37 1 0 1.641141 4.627629 9.985840 38 1 0 1.212581 5.375372 12.012426 39 1 0 0.565063 6.224202 14.213565 40 1 0 0.610009 10.237115 12.692030 41 1 0 1.260107 9.375415 10.467617 42 1 0 4.721547 8.543484 5.030349 43 1 0 5.030337 6.848486 5.476369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085792 0.000000 3 F 5.632154 5.427397 0.000000 4 O 2.780109 4.935990 4.216283 0.000000 5 H 2.796601 4.445667 4.552328 0.964985 0.000000 6 N 6.828188 5.198701 5.434942 4.154621 4.670568 7 N 6.488221 5.219440 3.467845 4.010945 4.630960 8 N 5.308882 5.312048 3.615355 2.865714 3.618742 9 N 2.597881 7.648351 4.716750 4.190186 4.250628 10 N 9.321453 14.613867 11.547616 11.682372 11.604957 11 C 7.240080 5.125127 4.666935 4.576387 5.107714 12 C 5.576324 5.288098 4.849023 3.003234 3.661430 13 C 4.253507 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522218 3.609209 2.355113 2.456414 2.517162 16 C 5.036908 2.343036 3.624140 2.777663 2.478676 17 C 6.325405 1.348316 4.080485 4.160329 3.809233 18 C 7.057927 2.369734 3.619763 5.046016 4.812079 19 C 6.720905 3.625834 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803070 5.814515 2.846099 2.389759 2.693052 22 C 1.766830 6.665677 4.154557 2.853096 2.980785 23 C 1.678652 8.406928 6.564645 4.410238 4.357927 24 C 2.556950 8.548082 6.033690 4.880513 4.865576 25 C 3.983416 9.773864 7.039624 6.336658 6.296865 26 C 4.664211 10.840397 8.388168 7.274277 7.200621 27 C 6.039633 12.015745 9.403311 8.611848 8.530066 28 C 6.743860 12.227409 9.261406 9.103684 9.038988 29 C 6.300773 11.299160 8.063893 8.381267 8.345001 30 C 4.997100 10.044890 6.861757 7.002002 6.982328 31 C 8.165961 13.535710 10.506209 10.526638 10.454157 32 H 8.272191 5.374255 5.218168 5.589220 6.056386 33 H 5.035115 5.671473 5.464564 2.681561 3.335051 34 H 4.747759 2.553789 4.517452 2.435113 1.977297 35 H 8.051159 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101558 2.181020 3.367649 3.650545 37 H 2.409573 9.176756 7.628672 5.180605 5.083740 38 H 4.371182 10.867758 8.766483 7.112874 7.025181 39 H 6.721671 12.865290 10.424420 9.389951 9.291669 40 H 7.134289 11.659335 8.201115 9.013819 8.989849 41 H 4.953064 9.381384 5.927243 6.577712 6.589975 42 H 4.888587 6.214924 2.329400 3.293134 4.058866 43 H 3.913125 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020314 0.000000 10 N 15.524319 14.281843 13.510649 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787245 14.317783 13 C 3.585136 2.425478 1.438969 4.675072 12.100161 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188210 2.854520 4.632709 12.028707 16 C 4.137483 3.714834 3.436530 5.573318 12.890404 17 C 4.755069 4.278879 4.389133 6.613779 13.684402 18 C 5.455485 4.463162 4.868737 6.853715 13.663345 19 C 5.522122 4.013401 4.463166 6.145717 12.893090 20 C 4.933896 3.323476 3.465962 5.035397 12.093564 21 C 5.697712 4.543497 3.748199 2.371040 9.902658 22 C 6.698342 5.793430 4.841200 1.339901 8.877942 23 C 8.460971 7.939849 6.815465 2.298286 7.751775 24 C 8.848854 7.973027 6.998014 1.333935 6.838069 25 C 10.268570 9.273354 8.358856 2.431347 5.370643 26 C 11.278237 10.444113 9.445885 3.705410 4.818491 27 C 12.592093 11.658893 10.709653 4.844331 3.498967 28 C 12.980662 11.829213 11.002579 5.044320 2.586962 29 C 12.120725 10.815104 10.091088 4.204591 3.500716 30 C 10.752887 9.498484 8.742663 2.823513 4.818594 31 C 14.382865 13.176735 12.383032 6.440760 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608449 14.054738 34 H 3.985874 4.118539 3.586462 5.779734 13.116570 35 H 6.248684 5.346468 5.866328 7.783438 14.346357 36 H 6.180527 4.671346 4.143476 2.546296 9.701379 37 H 9.195216 8.844831 7.665092 3.329981 7.685830 38 H 11.138347 10.512073 9.422667 4.060440 5.615744 39 H 13.397740 12.566303 11.566946 5.803697 3.480211 40 H 12.605587 11.151692 10.537391 4.841582 3.482304 41 H 10.143545 8.745247 8.097717 2.462341 5.634735 42 H 4.201943 2.490037 2.046606 4.752535 11.943408 43 H 4.000447 3.234308 2.078055 4.620982 11.884107 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709677 3.553072 2.555290 1.394158 17 C 4.482108 4.662136 4.680224 3.817508 2.385234 18 C 4.844907 5.426229 5.061012 4.342826 2.786690 19 C 4.733427 5.329189 4.408454 3.852409 2.428218 20 C 4.276053 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605178 2.499599 1.471799 2.422949 22 C 6.772681 5.508238 3.569795 2.556672 3.604888 23 C 8.793830 7.197697 5.618537 4.709742 5.822221 24 C 8.972152 7.615490 5.676491 4.774009 5.742961 25 C 10.327917 9.040839 6.996535 6.141263 7.016346 26 C 11.447906 10.017803 8.108767 7.268903 8.217828 27 C 12.705771 11.337857 9.343893 8.526351 9.411791 28 C 12.950603 11.765081 9.605058 8.810098 9.565661 29 C 11.978141 10.952363 8.692633 7.912042 8.561596 30 C 10.639399 9.582383 7.353474 6.541965 7.234271 31 C 14.320059 13.172528 10.977106 10.203318 10.918230 32 H 1.077297 3.125735 4.440907 5.197782 4.724345 33 H 3.142698 1.075940 2.841387 3.310858 3.996861 34 H 4.280663 3.495653 3.790260 2.785854 2.174474 35 H 5.600317 6.361673 6.130052 5.424299 3.867827 36 H 5.840746 5.198323 2.904270 2.186420 2.665304 37 H 9.633356 7.926174 6.525941 5.653248 6.782082 38 H 11.434801 9.860168 8.145851 7.311022 8.350753 39 H 13.580056 12.127125 10.219615 9.409451 10.338406 40 H 12.354879 11.483818 9.146793 8.406738 8.935250 41 H 9.921534 9.028712 6.722746 5.934718 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547502 4.675428 4.972216 4.267803 2.988247 22 C 4.490477 5.660481 6.077442 5.482468 4.278969 23 C 6.425011 7.621323 8.215986 7.780275 6.638336 24 C 6.538237 7.625963 7.990109 7.385084 6.286142 25 C 7.842073 8.841950 9.087634 8.420183 7.399999 26 C 8.953566 9.990800 10.330766 9.733740 8.704089 27 C 10.177498 11.152499 11.402513 10.760298 9.787850 28 C 10.418482 11.292339 11.372648 10.634969 9.745442 29 C 9.486973 10.295890 10.261437 9.451615 8.605317 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776936 12.603318 12.623052 11.864939 11.028460 32 H 4.726005 4.843608 5.036861 5.002025 4.807879 33 H 4.037814 5.143533 6.065942 6.025685 5.069604 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280773 8.484288 9.157298 8.791682 7.663710 38 H 8.990028 10.095550 10.573005 10.066097 8.992879 39 H 11.052528 12.052014 12.362570 11.763441 10.779387 40 H 9.905863 10.617342 10.443693 9.568373 8.814513 41 H 7.506183 8.302393 8.221531 7.356880 6.481797 42 H 4.061855 5.006589 5.091708 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467682 0.000000 26 C 6.005943 4.716986 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765630 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455447 5.537161 4.959649 3.745868 2.413962 30 C 5.092576 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727964 6.606567 5.679132 4.211694 32 H 6.500882 7.732942 9.813659 9.941024 11.273569 33 H 4.635369 5.296002 6.678934 7.273650 8.722781 34 H 3.876852 4.596235 6.235713 6.578185 7.945104 35 H 6.007706 7.073554 9.162066 8.905088 9.943358 36 H 1.080683 2.083643 4.443440 3.855859 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933237 38 H 6.185413 4.828127 2.704238 2.736195 2.159334 39 H 8.133112 6.856771 5.044734 4.638772 3.393406 40 H 6.936315 6.178092 5.901974 4.611066 3.394607 41 H 4.464958 3.769812 4.060376 2.659517 2.142376 42 H 2.685540 3.869246 6.057970 5.875233 7.070114 43 H 2.815469 3.532843 5.242869 5.441822 6.763541 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427270 13.666030 13.857764 12.839106 11.517026 33 H 9.586811 10.937127 11.481716 10.778544 9.407319 34 H 8.941308 10.219977 10.600917 9.782796 8.441401 35 H 11.182558 12.209895 12.128392 11.000792 9.855365 36 H 6.235421 7.305458 7.293827 6.206001 4.909335 37 H 2.874766 4.205059 5.250337 5.291336 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266131 9.415790 9.528860 8.517124 7.231904 43 H 7.762917 9.016778 9.382277 8.580190 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901335 4.154378 0.000000 34 H 11.985858 5.007184 3.573414 0.000000 35 H 13.336378 5.625354 7.022931 4.249140 0.000000 36 H 8.609976 6.650587 5.403069 4.510844 5.826380 37 H 6.580429 10.670688 7.302297 6.982995 10.088263 38 H 4.567047 12.447925 9.324248 8.848885 11.452053 39 H 2.665268 14.561050 11.660798 11.026869 13.171014 40 H 2.667109 13.162222 11.397438 10.301413 11.126099 41 H 4.583271 10.751595 8.964001 7.896537 9.000882 42 H 10.851879 4.578636 3.826868 4.526046 6.125447 43 H 10.758299 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586546 2.202234 0.000000 39 H 8.302558 4.645498 2.446386 0.000000 40 H 6.530064 6.312925 4.945856 4.291917 0.000000 41 H 4.103242 4.787355 4.288244 4.944224 2.472482 42 H 2.671339 7.027070 8.432033 10.343447 8.858582 43 H 3.373229 6.062523 7.711379 9.831938 9.115255 41 42 43 41 H 0.000000 42 H 6.499043 0.000000 43 H 6.746300 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997268423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645325996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000037 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2855 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2125 387. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000969 -0.000000199 -0.000000460 2 9 -0.000001888 0.000002476 0.000000660 3 9 0.000000665 -0.000000069 0.000000248 4 8 -0.000001469 0.000000037 -0.000000559 5 1 -0.000001637 0.000000622 -0.000000313 6 7 -0.000002439 -0.000000290 -0.000001210 7 7 -0.000001010 -0.000000436 -0.000000712 8 7 -0.000001308 -0.000000679 -0.000000963 9 7 0.000000639 -0.000000319 0.000000225 10 7 0.000003766 -0.000000744 0.000001027 11 6 -0.000001760 -0.000000329 -0.000000845 12 6 -0.000002141 -0.000000495 -0.000001085 13 6 -0.000000720 -0.000000755 -0.000000649 14 6 -0.000000807 -0.000000109 -0.000000284 15 6 -0.000000575 0.000000717 0.000000179 16 6 -0.000001316 0.000001262 0.000000183 17 6 -0.000001211 0.000001821 0.000000641 18 6 -0.000000519 0.000001837 0.000000855 19 6 0.000000280 0.000001443 0.000000911 20 6 0.000000204 0.000000664 0.000000492 21 6 0.000000023 -0.000000157 -0.000000127 22 6 0.000000003 -0.000000229 -0.000000167 23 6 -0.000000361 -0.000000308 -0.000000379 24 6 0.000000466 -0.000000293 0.000000035 25 6 0.000001211 -0.000000434 0.000000189 26 6 0.000001074 -0.000000519 -0.000000036 27 6 0.000001753 -0.000000807 0.000000259 28 6 0.000002560 -0.000000642 0.000000521 29 6 0.000002661 -0.000000346 0.000000645 30 6 0.000002010 -0.000000501 0.000000524 31 6 0.000003037 -0.000000514 0.000001263 32 1 -0.000001763 -0.000000167 -0.000000807 33 1 -0.000002503 -0.000000569 -0.000001331 34 1 -0.000001917 0.000001304 -0.000000009 35 1 -0.000000449 0.000002464 0.000001214 36 1 0.000000621 -0.000000164 0.000000164 37 1 -0.000000634 -0.000000350 -0.000000508 38 1 0.000000437 -0.000000581 -0.000000169 39 1 0.000001591 -0.000000742 0.000000267 40 1 0.000003250 -0.000000391 0.000001099 41 1 0.000002070 -0.000000286 0.000000698 42 1 -0.000000076 -0.000000966 -0.000000605 43 1 -0.000000847 -0.000001260 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003766 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000053 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 57 DE= -2.23D-11 DEPred=-4.65D-12 R= 4.79D+00 Trust test= 4.79D+00 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00103 0.00355 0.00535 0.00617 0.00972 Eigenvalues --- 0.01163 0.01343 0.01497 0.01617 0.01839 Eigenvalues --- 0.01859 0.01890 0.01968 0.02077 0.02119 Eigenvalues --- 0.02125 0.02142 0.02183 0.02188 0.02196 Eigenvalues --- 0.02225 0.02229 0.02254 0.02257 0.02272 Eigenvalues --- 0.02295 0.02396 0.02482 0.02500 0.02509 Eigenvalues --- 0.02700 0.03624 0.04698 0.05402 0.05510 Eigenvalues --- 0.05812 0.06282 0.06518 0.07255 0.07517 Eigenvalues --- 0.07907 0.08343 0.09107 0.11778 0.12724 Eigenvalues --- 0.14245 0.15771 0.15887 0.15966 0.15993 Eigenvalues --- 0.16004 0.16012 0.16026 0.16042 0.16103 Eigenvalues --- 0.16135 0.16682 0.19805 0.21887 0.22133 Eigenvalues --- 0.22925 0.22991 0.23342 0.23659 0.23759 Eigenvalues --- 0.23905 0.24240 0.24480 0.24917 0.24997 Eigenvalues --- 0.25097 0.25503 0.25866 0.26211 0.26588 Eigenvalues --- 0.28405 0.29160 0.32877 0.33851 0.34743 Eigenvalues --- 0.34931 0.35490 0.35615 0.35762 0.35831 Eigenvalues --- 0.35877 0.35924 0.35954 0.36137 0.36303 Eigenvalues --- 0.36352 0.36463 0.36654 0.38711 0.40541 Eigenvalues --- 0.41508 0.41651 0.42202 0.42608 0.42978 Eigenvalues --- 0.43828 0.45173 0.45790 0.46330 0.46424 Eigenvalues --- 0.46978 0.47170 0.47328 0.47992 0.49352 Eigenvalues --- 0.50702 0.52304 0.52493 0.52943 0.53445 Eigenvalues --- 0.54033 0.54799 0.56066 0.57081 0.58260 Eigenvalues --- 0.60515 0.67081 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.24448415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26291 0.73709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 -0.00000 0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 -0.00000 0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 -0.00000 0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03323 0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 -0.00000 0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 -0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 0.00000 -0.00000 0.00000 2.61430 R29 2.05202 0.00000 0.00000 -0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 -0.00000 0.00000 2.58005 R31 2.60319 -0.00000 -0.00000 0.00000 -0.00000 2.60319 R32 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 0.00000 2.65000 R34 2.03600 -0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 -0.00000 0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 -0.00000 0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 -0.00000 -0.00000 0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 -0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 -0.00000 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3.13629 -0.00000 -0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 -0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08642 0.00000 -0.00000 0.00000 0.00000 0.08642 D65 0.08982 -0.00000 -0.00000 0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 -0.00000 0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 -0.00000 0.00000 -0.03928 D68 3.05381 0.00000 0.00000 -0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 -0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 -0.00000 -0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 -0.00000 0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 -0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 -0.00000 -0.00000 -0.00000 3.13396 D77 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-0.00000 0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.548275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234296 5.342314 7.762458 2 9 0 -0.198562 7.362754 1.421516 3 9 0 2.998694 10.100561 4.847680 4 8 0 2.761364 5.897939 5.089915 5 1 0 1.817857 5.707477 5.021249 6 7 0 4.873586 6.227596 1.527511 7 7 0 4.819753 8.234196 2.561551 8 7 0 4.705050 7.231189 3.459931 9 7 0 1.903802 7.715300 8.766795 10 7 0 -0.137029 9.173427 15.922658 11 6 0 4.921961 7.579987 1.423056 12 6 0 4.727328 6.046980 2.824483 13 6 0 4.442725 7.513017 4.846434 14 6 0 2.948307 7.290979 5.173660 15 6 0 2.060760 8.056271 4.149316 16 6 0 1.277396 7.345460 3.241150 17 6 0 0.552536 8.055227 2.301452 18 6 0 0.533903 9.447139 2.278531 19 6 0 1.343427 10.150890 3.152193 20 6 0 2.099721 9.442021 4.040772 21 6 0 2.594258 7.819431 6.500905 22 6 0 2.235034 7.103524 7.621653 23 6 0 1.793056 5.501510 9.374238 24 6 0 1.660237 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080166 6.438974 12.146540 27 6 0 0.716250 6.910697 13.393875 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742702 9.176966 12.534284 30 6 0 1.106038 8.695200 11.291791 31 6 0 0.168954 8.774645 14.878382 32 1 0 5.042449 8.095784 0.484970 33 1 0 4.637778 5.109137 3.344172 34 1 0 1.259818 6.266848 3.208681 35 1 0 -0.156503 9.934282 1.596492 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641129 4.627630 9.985838 38 1 0 1.212639 5.375377 12.012440 39 1 0 0.565124 6.224206 14.213580 40 1 0 0.609956 10.237109 12.692018 41 1 0 1.260050 9.375411 10.467604 42 1 0 4.721546 8.543477 5.030353 43 1 0 5.030329 6.848477 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085797 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780109 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434943 4.154621 4.670569 7 N 6.488220 5.219442 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615355 2.865714 3.618742 9 N 2.597881 7.648356 4.716749 4.190186 4.250630 10 N 9.321452 14.613878 11.547617 11.682372 11.604960 11 C 7.240079 5.125129 4.666937 4.576388 5.107715 12 C 5.576322 5.288097 4.849023 3.003234 3.661430 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036911 2.343036 3.624140 2.777663 2.478677 17 C 6.325409 1.348316 4.080485 4.160329 3.809234 18 C 7.057930 2.369734 3.619763 5.046016 4.812080 19 C 6.720907 3.625834 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665680 4.154556 2.853096 2.980786 23 C 1.678652 8.406935 6.564645 4.410238 4.357929 24 C 2.556950 8.548089 6.033689 4.880513 4.865578 25 C 3.983415 9.773872 7.039624 6.336658 6.296868 26 C 4.664210 10.840418 8.388166 7.274277 7.200628 27 C 6.039632 12.015766 9.403310 8.611848 8.530073 28 C 6.743860 12.227419 9.261406 9.103684 9.038991 29 C 6.300773 11.299157 8.063895 8.381267 8.344999 30 C 4.997099 10.044885 6.861760 7.002002 6.982325 31 C 8.165960 13.535721 10.506210 10.526638 10.454160 32 H 8.272191 5.374258 5.218171 5.589221 6.056388 33 H 5.035111 5.671471 5.464563 2.681559 3.335049 34 H 4.747763 2.553789 4.517452 2.435114 1.977298 35 H 8.051163 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367649 3.650545 37 H 2.409573 9.176763 7.628672 5.180606 5.083744 38 H 4.371181 10.867789 8.766478 7.112873 7.025192 39 H 6.721670 12.865318 10.424417 9.389951 9.291679 40 H 7.134288 11.659324 8.201119 9.013818 8.989844 41 H 4.953064 9.381367 5.927248 6.577711 6.589967 42 H 4.888584 6.214924 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675069 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632711 12.028711 16 C 4.137483 3.714835 3.436530 5.573322 12.890411 17 C 4.755071 4.278881 4.389133 6.613783 13.684411 18 C 5.455487 4.463165 4.868738 6.853719 13.663354 19 C 5.522123 4.013404 4.463167 6.145720 12.893097 20 C 4.933897 3.323478 3.465962 5.035399 12.093568 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298286 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278231 10.444106 9.445875 3.705410 4.818492 27 C 12.592088 11.658887 10.709644 4.844330 3.498967 28 C 12.980660 11.829212 11.002576 5.044321 2.586962 29 C 12.120728 10.815108 10.091091 4.204592 3.500717 30 C 10.752890 9.498488 8.742667 2.823514 4.818594 31 C 14.382864 13.176734 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586462 5.779738 13.116577 35 H 6.248686 5.346471 5.866329 7.783443 14.346369 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195215 8.844830 7.665089 3.329981 7.685827 38 H 11.138337 10.512061 9.422652 4.060438 5.615745 39 H 13.397732 12.566293 11.566934 5.803696 3.480211 40 H 12.605593 11.151700 10.537399 4.841584 3.482304 41 H 10.143552 8.745257 8.097727 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943404 43 H 4.000447 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709677 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329189 4.408454 3.852409 2.428218 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793829 7.197693 5.618533 4.709741 5.822223 24 C 8.972151 7.615487 5.676487 4.774008 5.742964 25 C 10.327916 9.040835 6.996531 6.141263 7.016349 26 C 11.447900 10.017795 8.108755 7.268901 8.217835 27 C 12.705766 11.337849 9.343883 8.526350 9.411797 28 C 12.950602 11.765078 9.605054 8.810099 9.565665 29 C 11.978145 10.952365 8.692636 7.912044 8.561596 30 C 10.639403 9.582386 7.353479 6.541966 7.234270 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280665 3.495652 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633355 7.926172 6.525938 5.653248 6.782084 38 H 11.434791 9.860155 8.145833 7.311018 8.350762 39 H 13.580048 12.127114 10.219601 9.409449 10.338414 40 H 12.354886 11.483823 9.146802 8.406740 8.935248 41 H 9.921542 9.028719 6.722758 5.934721 6.504001 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660484 6.077445 5.482470 4.278970 23 C 6.425015 7.621329 8.215991 7.780279 6.638338 24 C 6.538242 7.625969 7.990114 7.385087 6.286144 25 C 7.842079 8.841957 9.087640 8.420187 7.400002 26 C 8.953579 9.990817 10.330782 9.733751 8.704094 27 C 10.177511 11.152516 11.402529 10.760309 9.787856 28 C 10.418488 11.292347 11.372656 10.634975 9.745446 29 C 9.486972 10.295888 10.261435 9.451615 8.605318 30 C 8.164801 9.030067 9.062648 8.272148 7.356794 31 C 11.776942 12.603327 12.623061 11.864946 11.028465 32 H 4.726007 4.843612 5.036865 5.002030 4.807882 33 H 4.037812 5.143531 6.065941 6.025684 5.069603 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484294 9.157303 8.791685 7.663712 38 H 8.990047 10.095574 10.573027 10.066111 8.992886 39 H 11.052545 12.052037 12.362591 11.763455 10.779395 40 H 9.905857 10.617333 10.443684 9.568368 8.814512 41 H 7.506173 8.302379 8.221517 7.356871 6.481794 42 H 4.061855 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251143 2.783682 29 C 6.455449 5.537161 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813659 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596238 6.235718 6.578190 7.945109 35 H 6.007707 7.073557 9.162072 8.905094 9.943366 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185409 4.828125 2.704238 2.736194 2.159334 39 H 8.133111 6.856770 5.044734 4.638771 3.393406 40 H 6.936318 6.178093 5.901973 4.611066 3.394607 41 H 4.464962 3.769814 4.060375 2.659517 2.142376 42 H 2.685539 3.869244 6.057966 5.875229 7.070110 43 H 2.815468 3.532839 5.242863 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427265 13.666026 13.857764 12.839110 11.517031 33 H 9.586801 10.937118 11.481712 10.778544 9.407320 34 H 8.941321 10.219990 10.600923 9.782795 8.441398 35 H 11.182577 12.209914 12.128402 11.000790 9.855361 36 H 6.235419 7.305457 7.293828 6.206003 4.909338 37 H 2.874766 4.205058 5.250335 5.291333 4.305457 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266118 9.415778 9.528856 8.517129 7.231910 43 H 7.762900 9.016762 9.382270 8.580193 7.254621 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985865 5.007186 3.573411 0.000000 35 H 13.336389 5.625359 7.022929 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670688 7.302293 6.983001 10.088269 38 H 4.567048 12.447916 9.324233 8.848905 11.452080 39 H 2.665268 14.561043 11.660786 11.026887 13.171041 40 H 2.667109 13.162230 11.397442 10.301407 11.126089 41 H 4.583271 10.751603 8.964007 7.896526 9.000865 42 H 10.851876 4.578636 3.826868 4.526046 6.125447 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586541 2.202236 0.000000 39 H 8.302555 4.645497 2.446386 0.000000 40 H 6.530068 6.312922 4.945856 4.291917 0.000000 41 H 4.103248 4.787352 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432012 10.343429 8.858594 43 H 3.373228 6.062518 7.711352 9.831916 9.115266 41 42 43 41 H 0.000000 42 H 6.499059 0.000000 43 H 6.746317 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995823418 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643881019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 -0.000000202 -0.000000448 2 9 -0.000001871 0.000002483 0.000000693 3 9 0.000000779 0.000000050 0.000000350 4 8 -0.000001507 0.000000083 -0.000000567 5 1 -0.000001626 0.000000598 -0.000000308 6 7 -0.000002455 -0.000000300 -0.000001176 7 7 -0.000001031 -0.000000507 -0.000000683 8 7 -0.000001299 -0.000000627 -0.000000897 9 7 0.000000666 -0.000000326 0.000000095 10 7 0.000003736 -0.000000728 0.000001062 11 6 -0.000001749 -0.000000307 -0.000000884 12 6 -0.000002138 -0.000000484 -0.000001135 13 6 -0.000000695 -0.000000792 -0.000000740 14 6 -0.000000737 -0.000000028 -0.000000272 15 6 -0.000000562 0.000000541 0.000000204 16 6 -0.000001305 0.000001289 0.000000205 17 6 -0.000001221 0.000001884 0.000000618 18 6 -0.000000526 0.000001772 0.000000864 19 6 0.000000186 0.000001600 0.000000793 20 6 0.000000098 0.000000522 0.000000426 21 6 -0.000000029 -0.000000169 -0.000000018 22 6 -0.000000024 -0.000000161 -0.000000149 23 6 -0.000000342 -0.000000341 -0.000000400 24 6 0.000000510 -0.000000309 -0.000000068 25 6 0.000001185 -0.000000439 0.000000222 26 6 0.000001035 -0.000000563 0.000000095 27 6 0.000001687 -0.000000622 0.000000311 28 6 0.000002510 -0.000000600 0.000000652 29 6 0.000002659 -0.000000461 0.000000805 30 6 0.000002001 -0.000000375 0.000000575 31 6 0.000003172 -0.000000649 0.000000925 32 1 -0.000001768 -0.000000160 -0.000000808 33 1 -0.000002488 -0.000000571 -0.000001332 34 1 -0.000001900 0.000001311 0.000000002 35 1 -0.000000410 0.000002442 0.000001249 36 1 0.000000620 -0.000000209 0.000000140 37 1 -0.000000634 -0.000000370 -0.000000493 38 1 0.000000410 -0.000000598 -0.000000186 39 1 0.000001573 -0.000000730 0.000000206 40 1 0.000003289 -0.000000420 0.000001077 41 1 0.000002111 -0.000000292 0.000000684 42 1 -0.000000075 -0.000000988 -0.000000606 43 1 -0.000000863 -0.000001245 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000027 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 58 DE= -6.37D-12 DEPred=-1.55D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00104 0.00362 0.00498 0.00611 0.00964 Eigenvalues --- 0.01152 0.01336 0.01503 0.01617 0.01840 Eigenvalues --- 0.01876 0.01893 0.01956 0.02087 0.02120 Eigenvalues --- 0.02123 0.02152 0.02183 0.02188 0.02211 Eigenvalues --- 0.02225 0.02231 0.02253 0.02256 0.02271 Eigenvalues --- 0.02289 0.02409 0.02483 0.02497 0.02508 Eigenvalues --- 0.02696 0.03623 0.04706 0.05397 0.05498 Eigenvalues --- 0.05817 0.06286 0.06450 0.07261 0.07437 Eigenvalues --- 0.07906 0.08343 0.09114 0.11825 0.12726 Eigenvalues --- 0.14235 0.15747 0.15848 0.15970 0.15994 Eigenvalues --- 0.16004 0.16009 0.16022 0.16044 0.16102 Eigenvalues --- 0.16146 0.16690 0.19814 0.21910 0.22148 Eigenvalues --- 0.22930 0.22994 0.23356 0.23655 0.23746 Eigenvalues --- 0.23873 0.24234 0.24470 0.24913 0.24996 Eigenvalues --- 0.25047 0.25501 0.25867 0.26207 0.26626 Eigenvalues --- 0.28441 0.29187 0.32926 0.33683 0.34723 Eigenvalues --- 0.34915 0.35464 0.35567 0.35744 0.35826 Eigenvalues --- 0.35876 0.35918 0.35950 0.36121 0.36287 Eigenvalues --- 0.36335 0.36421 0.36641 0.38526 0.40532 Eigenvalues --- 0.41432 0.41542 0.42159 0.42765 0.42979 Eigenvalues --- 0.43873 0.45105 0.45732 0.46306 0.46418 Eigenvalues --- 0.46983 0.47172 0.47326 0.47965 0.49371 Eigenvalues --- 0.50664 0.52349 0.52483 0.52911 0.53448 Eigenvalues --- 0.53738 0.54809 0.56049 0.57035 0.58040 Eigenvalues --- 0.60508 0.67048 1.28881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.07655739D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84775 0.15225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 -0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 -0.00000 0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 -0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 -0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 -0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 -0.00000 -0.00000 0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 -0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 -0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 -0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 -0.00000 0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 -0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 -0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 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0.08010 0.00000 -0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 -0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 -0.00000 -0.00000 -0.00000 -3.10134 D64 0.08642 0.00000 -0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 -0.00000 0.00000 0.00000 -0.03928 D68 3.05381 0.00000 -0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 -0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 -0.00000 0.00000 0.01708 D75 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D76 3.13396 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-0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.854983D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234297 5.342314 7.762458 2 9 0 -0.198562 7.362752 1.421516 3 9 0 2.998692 10.100561 4.847680 4 8 0 2.761365 5.897939 5.089916 5 1 0 1.817858 5.707477 5.021249 6 7 0 4.873586 6.227596 1.527511 7 7 0 4.819752 8.234197 2.561551 8 7 0 4.705050 7.231190 3.459931 9 7 0 1.903803 7.715301 8.766795 10 7 0 -0.137029 9.173426 15.922658 11 6 0 4.921961 7.579988 1.423055 12 6 0 4.727329 6.046981 2.824483 13 6 0 4.442725 7.513018 4.846434 14 6 0 2.948307 7.290979 5.173660 15 6 0 2.060759 8.056271 4.149316 16 6 0 1.277396 7.345459 3.241150 17 6 0 0.552535 8.055225 2.301453 18 6 0 0.533901 9.447137 2.278531 19 6 0 1.343425 10.150889 3.152193 20 6 0 2.099720 9.442021 4.040772 21 6 0 2.594258 7.819432 6.500905 22 6 0 2.235035 7.103524 7.621653 23 6 0 1.793057 5.501511 9.374238 24 6 0 1.660237 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080161 6.438974 12.146539 27 6 0 0.716245 6.910697 13.393874 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742707 9.176967 12.534285 30 6 0 1.106043 8.695200 11.291792 31 6 0 0.168954 8.774645 14.878382 32 1 0 5.042448 8.095784 0.484970 33 1 0 4.637779 5.109138 3.344173 34 1 0 1.259818 6.266847 3.208681 35 1 0 -0.156505 9.934280 1.596492 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641131 4.627630 9.985838 38 1 0 1.212631 5.375376 12.012437 39 1 0 0.565115 6.224205 14.213578 40 1 0 0.609964 10.237110 12.692021 41 1 0 1.260059 9.375412 10.467606 42 1 0 4.721545 8.543479 5.030352 43 1 0 5.030330 6.848479 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085797 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219442 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648356 4.716748 4.190186 4.250631 10 N 9.321452 14.613878 11.547617 11.682372 11.604960 11 C 7.240079 5.125129 4.666938 4.576388 5.107714 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517161 16 C 5.036911 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980787 23 C 1.678652 8.406934 6.564644 4.410237 4.357930 24 C 2.556950 8.548089 6.033688 4.880513 4.865579 25 C 3.983415 9.773872 7.039623 6.336657 6.296868 26 C 4.664210 10.840415 8.388165 7.274276 7.200628 27 C 6.039632 12.015764 9.403309 8.611847 8.530073 28 C 6.743860 12.227419 9.261406 9.103684 9.038991 29 C 6.300773 11.299159 8.063894 8.381267 8.345000 30 C 4.997099 10.044887 6.861759 7.002002 6.982326 31 C 8.165960 13.535721 10.506210 10.526638 10.454161 32 H 8.272191 5.374258 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747763 2.553789 4.517452 2.435114 1.977298 35 H 8.051162 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176763 7.628671 5.180605 5.083744 38 H 4.371181 10.867784 8.766478 7.112873 7.025191 39 H 6.721670 12.865315 10.424417 9.389950 9.291678 40 H 7.134288 11.659327 8.201118 9.013819 8.989846 41 H 4.953064 9.381371 5.927247 6.577712 6.589969 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675069 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632711 12.028711 16 C 4.137483 3.714835 3.436530 5.573322 12.890411 17 C 4.755071 4.278881 4.389133 6.613783 13.684411 18 C 5.455487 4.463165 4.868738 6.853718 13.663354 19 C 5.522124 4.013404 4.463168 6.145720 12.893097 20 C 4.933897 3.323478 3.465962 5.035399 12.093568 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298286 7.751774 24 C 8.848852 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278231 10.444106 9.445876 3.705410 4.818492 27 C 12.592088 11.658887 10.709645 4.844330 3.498967 28 C 12.980660 11.829212 11.002576 5.044321 2.586962 29 C 12.120727 10.815107 10.091090 4.204592 3.500717 30 C 10.752889 9.498488 8.742666 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054733 34 H 3.985874 4.118540 3.586461 5.779738 13.116577 35 H 6.248686 5.346470 5.866329 7.783443 14.346369 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685827 38 H 11.138337 10.512062 9.422653 4.060438 5.615745 39 H 13.397732 12.566294 11.566935 5.803696 3.480211 40 H 12.605592 11.151699 10.537398 4.841584 3.482304 41 H 10.143551 8.745256 8.097725 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943404 43 H 4.000446 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615486 5.676487 4.774008 5.742963 25 C 10.327916 9.040835 6.996531 6.141263 7.016348 26 C 11.447900 10.017795 8.108756 7.268901 8.217834 27 C 12.705766 11.337849 9.343884 8.526350 9.411796 28 C 12.950602 11.765078 9.605054 8.810098 9.565664 29 C 11.978144 10.952364 8.692635 7.912043 8.561596 30 C 10.639402 9.582385 7.353477 6.541966 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782084 38 H 11.434791 9.860155 8.145834 7.311018 8.350760 39 H 13.580048 12.127115 10.219602 9.409449 10.338413 40 H 12.354885 11.483822 9.146800 8.406740 8.935249 41 H 9.921541 9.028718 6.722756 5.934721 6.504002 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660484 6.077444 5.482470 4.278970 23 C 6.425015 7.621328 8.215990 7.780278 6.638337 24 C 6.538242 7.625969 7.990113 7.385087 6.286144 25 C 7.842079 8.841957 9.087640 8.420187 7.400002 26 C 8.953578 9.990815 10.330780 9.733749 8.704093 27 C 10.177510 11.152514 11.402527 10.760308 9.787856 28 C 10.418488 11.292346 11.372656 10.634975 9.745445 29 C 9.486973 10.295889 10.261436 9.451616 8.605318 30 C 8.164802 9.030069 9.062650 8.272149 7.356794 31 C 11.776942 12.603327 12.623061 11.864945 11.028464 32 H 4.726007 4.843612 5.036865 5.002030 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280777 8.484293 9.157302 8.791685 7.663711 38 H 8.990044 10.095570 10.573024 10.066109 8.992884 39 H 11.052543 12.052034 12.362588 11.763454 10.779393 40 H 9.905860 10.617336 10.443687 9.568370 8.814513 41 H 7.506176 8.302382 8.221520 7.356873 6.481795 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012093 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251143 2.783682 29 C 6.455449 5.537161 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787962 2.470975 1.398072 31 C 8.773634 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273645 8.722776 34 H 3.876853 4.596238 6.235718 6.578190 7.945109 35 H 6.007707 7.073557 9.162072 8.905093 9.943365 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185409 4.828125 2.704237 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464961 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057966 5.875229 7.070110 43 H 2.815468 3.532839 5.242863 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427265 13.666026 13.857764 12.839109 11.517030 33 H 9.586801 10.937118 11.481711 10.778543 9.407319 34 H 8.941320 10.219989 10.600923 9.782796 8.441400 35 H 11.182575 12.209912 12.128402 11.000792 9.855363 36 H 6.235419 7.305457 7.293827 6.206003 4.909337 37 H 2.874765 4.205058 5.250335 5.291333 4.305457 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266119 9.415779 9.528856 8.517128 7.231909 43 H 7.762901 9.016763 9.382270 8.580192 7.254619 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985865 5.007185 3.573411 0.000000 35 H 13.336389 5.625359 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403067 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.983000 10.088268 38 H 4.567048 12.447917 9.324234 8.848902 11.452076 39 H 2.665268 14.561044 11.660786 11.026884 13.171038 40 H 2.667109 13.162229 11.397441 10.301409 11.126092 41 H 4.583271 10.751602 8.964006 7.896529 9.000869 42 H 10.851876 4.578636 3.826868 4.526046 6.125447 43 H 10.758293 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586541 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530068 6.312922 4.945856 4.291917 0.000000 41 H 4.103247 4.787353 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432014 10.343431 8.858592 43 H 3.373228 6.062518 7.711355 9.831918 9.115263 41 42 43 41 H 0.000000 42 H 6.499056 0.000000 43 H 6.746313 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996250457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644308054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3232. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3232. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3170 986. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000925 -0.000000257 -0.000000639 2 9 -0.000001828 0.000002535 0.000000758 3 9 0.000000797 0.000000046 0.000000338 4 8 -0.000001462 0.000000088 -0.000000557 5 1 -0.000001671 0.000000592 -0.000000297 6 7 -0.000002454 -0.000000307 -0.000001174 7 7 -0.000001030 -0.000000525 -0.000000671 8 7 -0.000001286 -0.000000619 -0.000000906 9 7 0.000000674 -0.000000137 0.000000037 10 7 0.000003744 -0.000000738 0.000001039 11 6 -0.000001752 -0.000000286 -0.000000890 12 6 -0.000002148 -0.000000479 -0.000001123 13 6 -0.000000698 -0.000000817 -0.000000791 14 6 -0.000000646 -0.000000030 -0.000000387 15 6 -0.000000682 0.000000641 0.000000088 16 6 -0.000001351 0.000001308 0.000000184 17 6 -0.000001152 0.000002056 0.000000643 18 6 -0.000000318 0.000002108 0.000001077 19 6 0.000000093 0.000000610 0.000000713 20 6 -0.000000083 0.000000912 0.000000268 21 6 0.000000032 -0.000000130 -0.000000201 22 6 -0.000000085 -0.000000242 -0.000000014 23 6 -0.000000378 -0.000000397 -0.000000240 24 6 0.000000496 -0.000000411 0.000000041 25 6 0.000001170 -0.000000409 0.000000255 26 6 0.000001031 -0.000000586 0.000000164 27 6 0.000001703 -0.000000642 0.000000316 28 6 0.000002515 -0.000000603 0.000000630 29 6 0.000002643 -0.000000452 0.000000798 30 6 0.000001984 -0.000000337 0.000000573 31 6 0.000003156 -0.000000624 0.000000982 32 1 -0.000001764 -0.000000161 -0.000000809 33 1 -0.000002487 -0.000000575 -0.000001333 34 1 -0.000001893 0.000001307 0.000000002 35 1 -0.000000372 0.000002391 0.000001305 36 1 0.000000618 -0.000000112 0.000000157 37 1 -0.000000651 -0.000000440 -0.000000448 38 1 0.000000429 -0.000000616 -0.000000190 39 1 0.000001588 -0.000000727 0.000000210 40 1 0.000003274 -0.000000419 0.000001074 41 1 0.000002100 -0.000000287 0.000000665 42 1 -0.000000077 -0.000000972 -0.000000592 43 1 -0.000000856 -0.000001258 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000055 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 59 Trust test= 0.00D+00 RLast= 9.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00101 0.00353 0.00533 0.00617 0.00961 Eigenvalues --- 0.01157 0.01344 0.01505 0.01614 0.01840 Eigenvalues --- 0.01876 0.01905 0.01963 0.02085 0.02119 Eigenvalues --- 0.02125 0.02146 0.02183 0.02188 0.02203 Eigenvalues --- 0.02226 0.02229 0.02253 0.02256 0.02271 Eigenvalues --- 0.02291 0.02403 0.02483 0.02500 0.02510 Eigenvalues --- 0.02698 0.03627 0.04699 0.05381 0.05495 Eigenvalues --- 0.05845 0.06283 0.06474 0.07266 0.07411 Eigenvalues --- 0.07903 0.08343 0.09105 0.11834 0.12725 Eigenvalues --- 0.14240 0.15747 0.15855 0.15969 0.15994 Eigenvalues --- 0.16004 0.16008 0.16027 0.16038 0.16099 Eigenvalues --- 0.16131 0.16705 0.19793 0.21893 0.22126 Eigenvalues --- 0.22883 0.22991 0.23389 0.23655 0.23774 Eigenvalues --- 0.23900 0.24221 0.24454 0.24925 0.24996 Eigenvalues --- 0.25063 0.25515 0.25864 0.26221 0.26621 Eigenvalues --- 0.28377 0.29184 0.32862 0.33765 0.34701 Eigenvalues --- 0.34936 0.35450 0.35578 0.35745 0.35831 Eigenvalues --- 0.35877 0.35921 0.35951 0.36133 0.36282 Eigenvalues --- 0.36353 0.36436 0.36644 0.39092 0.40562 Eigenvalues --- 0.41503 0.41568 0.42152 0.42679 0.42975 Eigenvalues --- 0.43841 0.45120 0.45972 0.46355 0.46524 Eigenvalues --- 0.46963 0.47201 0.47333 0.47982 0.49309 Eigenvalues --- 0.50833 0.52354 0.52459 0.52896 0.53441 Eigenvalues --- 0.53610 0.54837 0.56024 0.57193 0.58143 Eigenvalues --- 0.60526 0.67116 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.29154450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01207979D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78501 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08329 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.770986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234280 5.342313 7.762455 2 9 0 -0.198558 7.362778 1.421511 3 9 0 2.998710 10.100561 4.847683 4 8 0 2.761352 5.897939 5.089913 5 1 0 1.817844 5.707483 5.021246 6 7 0 4.873578 6.227584 1.527511 7 7 0 4.819759 8.234184 2.561553 8 7 0 4.705049 7.231177 3.459933 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137024 9.173424 15.922661 11 6 0 4.921964 7.579976 1.423057 12 6 0 4.727319 6.046968 2.824483 13 6 0 4.442724 7.513006 4.846436 14 6 0 2.948305 7.290978 5.173660 15 6 0 2.060763 8.056277 4.149316 16 6 0 1.277396 7.345473 3.241148 17 6 0 0.552543 8.055245 2.301449 18 6 0 0.533919 9.447157 2.278530 19 6 0 1.343447 10.150901 3.152194 20 6 0 2.099734 9.442027 4.040774 21 6 0 2.594258 7.819430 6.500905 22 6 0 2.235028 7.103524 7.621652 23 6 0 1.793043 5.501511 9.374236 24 6 0 1.660231 6.846266 9.749056 25 6 0 1.277554 7.323457 11.083198 26 6 0 1.080217 6.438978 12.146553 27 6 0 0.716303 6.910700 13.393890 28 6 0 0.545614 8.283465 13.591492 29 6 0 0.742649 9.176961 12.534272 30 6 0 1.105984 8.695195 11.291778 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042456 8.095773 0.484972 33 1 0 4.637761 5.109125 3.344171 34 1 0 1.259812 6.266860 3.208677 35 1 0 -0.156482 9.934305 1.596490 36 1 0 2.603953 8.893403 6.620755 37 1 0 1.641108 4.627631 9.985836 38 1 0 1.212735 5.375385 12.012463 39 1 0 0.565220 6.224212 14.213605 40 1 0 0.609862 10.237100 12.691996 41 1 0 1.259955 9.375403 10.467581 42 1 0 4.721553 8.543464 5.030355 43 1 0 5.030324 6.848461 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632155 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796604 4.445668 4.552329 0.964985 0.000000 6 N 6.828186 5.198699 5.434945 4.154621 4.670567 7 N 6.488220 5.219440 3.467848 4.010946 4.630961 8 N 5.308879 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648358 4.716750 4.190186 4.250630 10 N 9.321452 14.613883 11.547621 11.682372 11.604960 11 C 7.240079 5.125127 4.666939 4.576388 5.107715 12 C 5.576320 5.288095 4.849025 3.003233 3.661429 13 C 4.253504 5.770111 2.963211 2.344085 3.190684 14 C 3.317979 4.897603 2.828880 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456415 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348315 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046017 4.812080 19 C 6.720908 3.625833 2.370046 4.883943 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871383 21 C 2.803070 5.814516 2.846100 2.389759 2.693052 22 C 1.766830 6.665681 4.154557 2.853096 2.980786 23 C 1.678652 8.406939 6.564646 4.410238 4.357931 24 C 2.556950 8.548092 6.033690 4.880512 4.865579 25 C 3.983415 9.773876 7.039626 6.336657 6.296869 26 C 4.664210 10.840443 8.388165 7.274277 7.200638 27 C 6.039632 12.015789 9.403310 8.611848 8.530081 28 C 6.743859 12.227423 9.261409 9.103684 9.038991 29 C 6.300772 11.299141 8.063901 8.381266 8.344991 30 C 4.997098 10.044866 6.861765 7.002000 6.982316 31 C 8.165960 13.535725 10.506213 10.526638 10.454161 32 H 8.272191 5.374255 5.218172 5.589221 6.056387 33 H 5.035109 5.671468 5.464565 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435113 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748383 6.101559 2.181020 3.367648 3.650545 37 H 2.409574 9.176767 7.628673 5.180607 5.083746 38 H 4.371181 10.867831 8.766474 7.112874 7.025209 39 H 6.721670 12.865354 10.424416 9.389952 9.291692 40 H 7.134287 11.659293 8.201127 9.013817 8.989831 41 H 4.953063 9.381327 5.927257 6.577709 6.589950 42 H 4.888584 6.214923 2.329401 3.293134 4.058866 43 H 3.913120 6.636840 3.885725 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281844 13.510647 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439267 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340366 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137481 3.714834 3.436529 5.573323 12.890413 17 C 4.755068 4.278879 4.389132 6.613785 13.684416 18 C 5.455485 4.463163 4.868737 6.853721 13.663360 19 C 5.522122 4.013403 4.463167 6.145721 12.893103 20 C 4.933897 3.323479 3.465963 5.035400 12.093572 21 C 5.697712 4.543498 3.748199 2.371040 9.902660 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815461 2.298286 7.751772 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278224 10.444097 9.445865 3.705409 4.818492 27 C 12.592082 11.658880 10.709636 4.844330 3.498967 28 C 12.980660 11.829213 11.002577 5.044321 2.586962 29 C 12.120734 10.815118 10.091101 4.204593 3.500717 30 C 10.752896 9.498499 8.742678 2.823516 4.818594 31 C 14.382864 13.176736 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319025 33 H 2.146349 3.226702 2.126272 6.608445 14.054733 34 H 3.985872 4.118538 3.586460 5.779738 13.116579 35 H 6.248683 5.346469 5.866328 7.783445 14.346376 36 H 6.180528 4.671348 4.143477 2.546296 9.701382 37 H 9.195214 8.844830 7.665089 3.329981 7.685824 38 H 11.138323 10.512044 9.422632 4.060436 5.615745 39 H 13.397721 12.566281 11.566920 5.803695 3.480211 40 H 12.605603 11.151717 10.537416 4.841586 3.482304 41 H 10.143564 8.745277 8.097747 2.462346 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943406 43 H 4.000447 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709675 3.553072 2.555290 1.394158 17 C 4.482108 4.662134 4.680223 3.817508 2.385234 18 C 4.844908 5.426227 5.061012 4.342827 2.786690 19 C 4.733429 5.329188 4.408454 3.852409 2.428218 20 C 4.276056 4.462061 3.140035 2.574979 1.390540 21 C 5.591073 4.605177 2.499599 1.471799 2.422950 22 C 6.772682 5.508236 3.569794 2.556672 3.604890 23 C 8.793828 7.197692 5.618532 4.709742 5.822225 24 C 8.972151 7.615485 5.676486 4.774008 5.742965 25 C 10.327916 9.040834 6.996531 6.141263 7.016350 26 C 11.447894 10.017785 8.108743 7.268900 8.217843 27 C 12.705760 11.337841 9.343873 8.526349 9.411805 28 C 12.950603 11.765077 9.605055 8.810099 9.565667 29 C 11.978152 10.952372 8.692648 7.912046 8.561592 30 C 10.639411 9.582393 7.353492 6.541968 7.234265 31 C 14.320060 13.172525 10.977104 10.203319 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280662 3.495649 3.790259 2.785854 2.174474 35 H 5.600318 6.361671 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904271 2.186420 2.665305 37 H 9.633355 7.926171 6.525939 5.653248 6.782086 38 H 11.434777 9.860137 8.145809 7.311015 8.350774 39 H 13.580038 12.127102 10.219584 9.409447 10.338425 40 H 12.354899 11.483836 9.146822 8.406744 8.935239 41 H 9.921556 9.028734 6.722784 5.934725 6.503988 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786886 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807615 2.396052 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972218 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425018 7.621333 8.215995 7.780281 6.638339 24 C 6.538244 7.625972 7.990117 7.385090 6.286146 25 C 7.842081 8.841961 9.087645 8.420191 7.400004 26 C 8.953595 9.990837 10.330802 9.733764 8.704102 27 C 10.177525 11.152535 11.402548 10.760323 9.787864 28 C 10.418490 11.292351 11.372661 10.634980 9.745449 29 C 9.486962 10.295875 10.261424 9.451609 8.605316 30 C 8.164789 9.030052 9.062635 8.272140 7.356790 31 C 11.776945 12.603331 12.623067 11.864951 11.028468 32 H 4.726006 4.843610 5.036863 5.002029 4.807883 33 H 4.037811 5.143530 6.065940 6.025683 5.069603 34 H 1.079244 2.126408 3.392106 3.885351 3.388147 35 H 3.385700 2.128509 1.085885 2.171845 3.362644 36 H 3.946845 4.854606 4.842170 3.898858 2.685429 37 H 7.280780 8.484298 9.157307 8.791688 7.663714 38 H 8.990072 10.095608 10.573059 10.066132 8.992896 39 H 11.052567 12.052066 12.362620 11.763475 10.779405 40 H 9.905839 10.617309 10.443662 9.568355 8.814506 41 H 7.506148 8.302346 8.221486 7.356851 6.481784 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402318 0.000000 25 C 4.793444 3.598253 2.550641 1.467682 0.000000 26 C 6.005940 4.716984 3.012094 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395180 6.315486 5.203901 4.251143 2.783682 29 C 6.455452 5.537162 4.959646 3.745867 2.413962 30 C 5.092581 4.156679 3.787960 2.470975 1.398072 31 C 8.773635 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273569 33 H 4.635367 5.295999 6.678928 7.273644 8.722775 34 H 3.876853 4.596238 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162077 8.905098 9.943371 36 H 1.080683 2.083643 4.443440 3.855858 4.912989 37 H 4.820873 3.474500 1.077406 2.231317 2.933233 38 H 6.185405 4.828122 2.704239 2.736194 2.159333 39 H 8.133108 6.856769 5.044734 4.638771 3.393406 40 H 6.936322 6.178095 5.901971 4.611066 3.394607 41 H 4.464967 3.769816 4.060373 2.659517 2.142376 42 H 2.685540 3.869245 6.057966 5.875228 7.070110 43 H 2.815468 3.532840 5.242861 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427260 13.666021 13.857765 12.839117 11.517038 33 H 9.586791 10.937109 11.481710 10.778550 9.407327 34 H 8.941337 10.220004 10.600925 9.782784 8.441386 35 H 11.182602 12.209938 12.128408 11.000776 9.855345 36 H 6.235416 7.305455 7.293829 6.206008 4.909343 37 H 2.874766 4.205057 5.250332 5.291329 4.305453 38 H 1.080171 2.124141 3.375694 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401312 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266103 9.415766 9.528857 8.517145 7.231928 43 H 7.762880 9.016745 9.382270 8.580209 7.254639 31 32 33 34 35 31 C 0.000000 32 H 15.211251 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985867 5.007184 3.573409 0.000000 35 H 13.336395 5.625356 7.022928 4.249140 0.000000 36 H 8.609979 6.650590 5.403068 4.510844 5.826381 37 H 6.580423 10.670688 7.302292 6.983003 10.088273 38 H 4.567048 12.447904 9.324215 8.848932 11.452118 39 H 2.665268 14.561035 11.660772 11.026908 13.171076 40 H 2.667109 13.162242 11.397453 10.301387 11.126061 41 H 4.583271 10.751616 8.964021 7.896500 9.000829 42 H 10.851878 4.578636 3.826868 4.526045 6.125446 43 H 10.758292 5.144903 2.779512 4.438183 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586536 2.202240 0.000000 39 H 8.302552 4.645497 2.446387 0.000000 40 H 6.530076 6.312917 4.945856 4.291918 0.000000 41 H 4.103257 4.787348 4.288244 4.944225 2.472482 42 H 2.671341 7.027067 8.431984 10.343409 8.858620 43 H 3.373229 6.062517 7.711316 9.831889 9.115293 41 42 43 41 H 0.000000 42 H 6.499093 0.000000 43 H 6.746352 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995066956 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643124548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2591 2460. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000941 -0.000000165 -0.000000391 2 9 -0.000001930 0.000002429 0.000000599 3 9 0.000000622 -0.000000140 0.000000236 4 8 -0.000001490 0.000000003 -0.000000630 5 1 -0.000001623 0.000000620 -0.000000296 6 7 -0.000002454 -0.000000280 -0.000001232 7 7 -0.000000925 -0.000000381 -0.000000715 8 7 -0.000001382 -0.000000661 -0.000001026 9 7 0.000000676 -0.000000399 0.000000186 10 7 0.000003742 -0.000000711 0.000001104 11 6 -0.000001818 -0.000000359 -0.000000797 12 6 -0.000002054 -0.000000528 -0.000001074 13 6 -0.000000764 -0.000000753 -0.000000606 14 6 -0.000000874 -0.000000011 -0.000000257 15 6 -0.000000480 0.000000671 0.000000277 16 6 -0.000001249 0.000001267 0.000000229 17 6 -0.000001252 0.000001705 0.000000634 18 6 -0.000000637 0.000001697 0.000000735 19 6 0.000000377 0.000001914 0.000001012 20 6 0.000000306 0.000000469 0.000000586 21 6 -0.000000021 -0.000000092 -0.000000062 22 6 -0.000000018 -0.000000202 -0.000000223 23 6 -0.000000347 -0.000000317 -0.000000490 24 6 0.000000508 -0.000000223 0.000000075 25 6 0.000001189 -0.000000430 0.000000151 26 6 0.000001055 -0.000000501 -0.000000002 27 6 0.000001672 -0.000000601 0.000000290 28 6 0.000002533 -0.000000597 0.000000633 29 6 0.000002682 -0.000000472 0.000000821 30 6 0.000002002 -0.000000481 0.000000568 31 6 0.000003154 -0.000000672 0.000000871 32 1 -0.000001773 -0.000000169 -0.000000801 33 1 -0.000002498 -0.000000568 -0.000001336 34 1 -0.000001920 0.000001283 -0.000000005 35 1 -0.000000494 0.000002495 0.000001176 36 1 0.000000602 -0.000000227 0.000000159 37 1 -0.000000634 -0.000000349 -0.000000513 38 1 0.000000392 -0.000000599 -0.000000179 39 1 0.000001565 -0.000000746 0.000000222 40 1 0.000003294 -0.000000414 0.000001083 41 1 0.000002120 -0.000000280 0.000000704 42 1 -0.000000080 -0.000000967 -0.000000621 43 1 -0.000000836 -0.000001257 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000067 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 60 DE= 4.09D-12 DEPred=-7.77D-12 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00357 0.00510 0.00612 0.00952 Eigenvalues --- 0.01154 0.01336 0.01501 0.01616 0.01841 Eigenvalues --- 0.01872 0.01893 0.01962 0.02088 0.02119 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02210 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02278 Eigenvalues --- 0.02290 0.02412 0.02484 0.02498 0.02510 Eigenvalues --- 0.02700 0.03623 0.04712 0.05402 0.05501 Eigenvalues --- 0.05830 0.06284 0.06444 0.07264 0.07430 Eigenvalues --- 0.07911 0.08343 0.09115 0.11812 0.12723 Eigenvalues --- 0.14219 0.15748 0.15854 0.15967 0.15994 Eigenvalues --- 0.16004 0.16009 0.16024 0.16039 0.16104 Eigenvalues --- 0.16137 0.16712 0.19808 0.21909 0.22148 Eigenvalues --- 0.22948 0.22994 0.23383 0.23632 0.23756 Eigenvalues --- 0.23864 0.24228 0.24480 0.24917 0.24996 Eigenvalues --- 0.25034 0.25518 0.25868 0.26233 0.26649 Eigenvalues --- 0.28406 0.29203 0.32927 0.33698 0.34724 Eigenvalues --- 0.34923 0.35473 0.35539 0.35744 0.35832 Eigenvalues --- 0.35877 0.35915 0.35953 0.36125 0.36310 Eigenvalues --- 0.36344 0.36420 0.36639 0.38310 0.40541 Eigenvalues --- 0.41473 0.41568 0.42163 0.42771 0.42983 Eigenvalues --- 0.43829 0.45135 0.45816 0.46338 0.46402 Eigenvalues --- 0.47011 0.47175 0.47352 0.47966 0.49400 Eigenvalues --- 0.50802 0.52343 0.52513 0.52899 0.53444 Eigenvalues --- 0.53750 0.54790 0.56095 0.57134 0.58153 Eigenvalues --- 0.60526 0.67032 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.88099774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11641963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61430 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78501 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00001 0.00001 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08138 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95895 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 -0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 -0.00000 0.00000 -0.00000 -0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13230 0.00000 0.00000 -0.00001 -0.00001 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08646 -0.00000 0.00000 -0.00007 -0.00007 -3.08653 D80 0.05617 -0.00000 0.00000 -0.00007 -0.00007 0.05611 D81 0.06573 -0.00000 0.00000 -0.00007 -0.00007 0.06566 D82 -3.07482 -0.00000 0.00000 -0.00007 -0.00007 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00001 0.00001 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.424955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342315 7.762459 2 9 0 -0.198561 7.362745 1.421516 3 9 0 2.998686 10.100563 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021251 6 7 0 4.873586 6.227598 1.527512 7 7 0 4.819748 8.234200 2.561549 8 7 0 4.705050 7.231194 3.459931 9 7 0 1.903803 7.715300 8.766796 10 7 0 -0.137032 9.173426 15.922657 11 6 0 4.921957 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824484 13 6 0 4.442725 7.513022 4.846434 14 6 0 2.948307 7.290981 5.173660 15 6 0 2.060758 8.056270 4.149316 16 6 0 1.277396 7.345456 3.241151 17 6 0 0.552535 8.055220 2.301452 18 6 0 0.533899 9.447132 2.278530 19 6 0 1.343421 10.150886 3.152191 20 6 0 2.099716 9.442020 4.040771 21 6 0 2.594258 7.819433 6.500906 22 6 0 2.235036 7.103525 7.621654 23 6 0 1.793063 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749058 25 6 0 1.277558 7.323457 11.083199 26 6 0 1.080146 6.438972 12.146535 27 6 0 0.716229 6.910695 13.393870 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742722 9.176968 12.534289 30 6 0 1.106060 8.695201 11.291796 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042442 8.095786 0.484968 33 1 0 4.637785 5.109140 3.344174 34 1 0 1.259821 6.266844 3.208682 35 1 0 -0.156507 9.934273 1.596489 36 1 0 2.603942 8.893406 6.620754 37 1 0 1.641141 4.627630 9.985840 38 1 0 1.212602 5.375374 12.012431 39 1 0 0.565085 6.224202 14.213570 40 1 0 0.609992 10.237112 12.692027 41 1 0 1.260088 9.375414 10.467614 42 1 0 4.721543 8.543483 5.030351 43 1 0 5.030331 6.848485 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198699 5.434945 4.154620 4.670567 7 N 6.488219 5.219438 3.467848 4.010945 4.630960 8 N 5.308879 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648357 4.716748 4.190186 4.250629 10 N 9.321453 14.613879 11.547616 11.682371 11.604959 11 C 7.240077 5.125125 4.666939 4.576386 5.107713 12 C 5.576320 5.288096 4.849025 3.003233 3.661430 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036911 2.343036 3.624140 2.777662 2.478677 17 C 6.325409 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665681 4.154555 2.853095 2.980786 23 C 1.678652 8.406936 6.564644 4.410237 4.357929 24 C 2.556950 8.548090 6.033688 4.880512 4.865577 25 C 3.983416 9.773873 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200624 27 C 6.039632 12.015758 9.403310 8.611847 8.530069 28 C 6.743860 12.227419 9.261405 9.103684 9.038990 29 C 6.300773 11.299166 8.063893 8.381267 8.345001 30 C 4.997099 10.044895 6.861757 7.002001 6.982328 31 C 8.165961 13.535721 10.506209 10.526637 10.454159 32 H 8.272189 5.374252 5.218172 5.589219 6.056385 33 H 5.035110 5.671471 5.464565 2.681559 3.335050 34 H 4.747763 2.553790 4.517452 2.435113 1.977298 35 H 8.051164 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409572 9.176764 7.628671 5.180605 5.083743 38 H 4.371182 10.867773 8.766480 7.112873 7.025185 39 H 6.721670 12.865306 10.424418 9.389950 9.291673 40 H 7.134289 11.659339 8.201116 9.013818 8.989848 41 H 4.953064 9.381385 5.927244 6.577711 6.589973 42 H 4.888584 6.214922 2.329399 3.293134 4.058865 43 H 3.913120 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258154 3.348892 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854519 4.632711 12.028711 16 C 4.137481 3.714832 3.436529 5.573322 12.890411 17 C 4.755068 4.278877 4.389131 6.613784 13.684412 18 C 5.455485 4.463161 4.868736 6.853720 13.663355 19 C 5.522123 4.013402 4.463167 6.145721 12.893098 20 C 4.933897 3.323477 3.465962 5.035400 12.093568 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698340 5.793429 4.841199 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298285 7.751775 24 C 8.848851 7.973025 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444109 9.445879 3.705410 4.818492 27 C 12.592089 11.658890 10.709648 4.844331 3.498967 28 C 12.980659 11.829212 11.002576 5.044320 2.586962 29 C 12.120725 10.815105 10.091088 4.204591 3.500717 30 C 10.752887 9.498485 8.742663 2.823513 4.818594 31 C 14.382863 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608445 14.054733 34 H 3.985872 4.118537 3.586460 5.779737 13.116576 35 H 6.248683 5.346467 5.866327 7.783445 14.346371 36 H 6.180528 4.671347 4.143477 2.546296 9.701379 37 H 9.195212 8.844828 7.665088 3.329981 7.685829 38 H 11.138340 10.512067 9.422660 4.060439 5.615745 39 H 13.397734 12.566298 11.566940 5.803697 3.480211 40 H 12.605588 11.151695 10.537393 4.841583 3.482304 41 H 10.143547 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079620 3.709676 3.553071 2.555289 1.394158 17 C 4.482106 4.662135 4.680223 3.817508 2.385234 18 C 4.844906 5.426228 5.061011 4.342826 2.786690 19 C 4.733428 5.329189 4.408454 3.852409 2.428219 20 C 4.276054 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772680 5.508235 3.569793 2.556672 3.604889 23 C 8.793827 7.197692 5.618532 4.709741 5.822223 24 C 8.972150 7.615486 5.676487 4.774008 5.742964 25 C 10.327916 9.040835 6.996531 6.141263 7.016349 26 C 11.447902 10.017797 8.108760 7.268902 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765077 9.605054 8.810098 9.565664 29 C 11.978142 10.952362 8.692632 7.912042 8.561598 30 C 10.639400 9.582382 7.353474 6.541965 7.234273 31 C 14.320058 13.172524 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280661 3.495651 3.790259 2.785853 2.174474 35 H 5.600315 6.361672 6.130051 5.424299 3.867827 36 H 5.840747 5.198323 2.904271 2.186420 2.665305 37 H 9.633352 7.926169 6.525937 5.653247 6.782084 38 H 11.434795 9.860160 8.145842 7.311020 8.350758 39 H 13.580051 12.127118 10.219608 9.409450 10.338410 40 H 12.354881 11.483818 9.146794 8.406739 8.935251 41 H 9.921536 9.028713 6.722748 5.934719 6.504007 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660485 6.077445 5.482471 4.278971 23 C 6.425015 7.621330 8.215992 7.780280 6.638338 24 C 6.538242 7.625970 7.990115 7.385089 6.286144 25 C 7.842079 8.841958 9.087641 8.420188 7.400002 26 C 8.953574 9.990810 10.330777 9.733747 8.704092 27 C 10.177506 11.152510 11.402524 10.760306 9.787855 28 C 10.418488 11.292347 11.372657 10.634976 9.745446 29 C 9.486977 10.295895 10.261443 9.451620 8.605320 30 C 8.164806 9.030075 9.062657 8.272154 7.356796 31 C 11.776942 12.603327 12.623062 11.864946 11.028465 32 H 4.726003 4.843606 5.036860 5.002027 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484295 9.157304 8.791687 7.663712 38 H 8.990038 10.095562 10.573017 10.066105 8.992883 39 H 11.052538 12.052027 12.362583 11.763450 10.779392 40 H 9.905866 10.617345 10.443697 9.568376 8.814516 41 H 7.506184 8.302394 8.221532 7.356882 6.481799 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098940 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813657 9.941023 11.273568 33 H 4.635368 5.295999 6.678928 7.273645 8.722776 34 H 3.876853 4.596237 6.235718 6.578189 7.945109 35 H 6.007708 7.073558 9.162074 8.905096 9.943368 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532839 5.242862 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857763 12.839107 11.517028 33 H 9.586803 10.937120 11.481711 10.778541 9.407317 34 H 8.941315 10.219985 10.600922 9.782799 8.441403 35 H 11.182571 12.209909 12.128404 11.000800 9.855372 36 H 6.235420 7.305458 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266125 9.415784 9.528857 8.517124 7.231904 43 H 7.762907 9.016768 9.382270 8.580187 7.254614 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985864 5.007182 3.573412 0.000000 35 H 13.336391 5.625352 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670685 7.302291 6.983000 10.088271 38 H 4.567048 12.447920 9.324239 8.848895 11.452068 39 H 2.665268 14.561046 11.660790 11.026878 13.171031 40 H 2.667109 13.162226 11.397437 10.301415 11.126104 41 H 4.583271 10.751598 8.964001 7.896537 9.000884 42 H 10.851877 4.578636 3.826868 4.526045 6.125445 43 H 10.758293 5.144903 2.779511 4.438183 7.174878 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027066 8.432024 10.343439 8.858585 43 H 3.373229 6.062516 7.711366 9.831926 9.115255 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746302 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997015011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645072570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000063 -0.000035 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2896 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2573 1759. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000970 -0.000000197 -0.000000480 2 9 -0.000001861 0.000002505 0.000000698 3 9 0.000000668 -0.000000037 0.000000226 4 8 -0.000001467 0.000000048 -0.000000545 5 1 -0.000001651 0.000000603 -0.000000304 6 7 -0.000002436 -0.000000284 -0.000001223 7 7 -0.000001041 -0.000000497 -0.000000682 8 7 -0.000001296 -0.000000671 -0.000000914 9 7 0.000000672 -0.000000273 0.000000065 10 7 0.000003747 -0.000000732 0.000001058 11 6 -0.000001744 -0.000000325 -0.000000888 12 6 -0.000002150 -0.000000442 -0.000001083 13 6 -0.000000695 -0.000000791 -0.000000687 14 6 -0.000000720 -0.000000040 -0.000000187 15 6 -0.000000633 0.000000621 0.000000135 16 6 -0.000001330 0.000001304 0.000000186 17 6 -0.000001205 0.000001860 0.000000629 18 6 -0.000000518 0.000001781 0.000000862 19 6 0.000000171 0.000001500 0.000000773 20 6 0.000000237 0.000000641 0.000000585 21 6 0.000000011 -0.000000187 -0.000000168 22 6 -0.000000006 -0.000000186 -0.000000120 23 6 -0.000000365 -0.000000359 -0.000000373 24 6 0.000000475 -0.000000350 0.000000009 25 6 0.000001209 -0.000000413 0.000000198 26 6 0.000001032 -0.000000564 0.000000127 27 6 0.000001712 -0.000000602 0.000000308 28 6 0.000002521 -0.000000611 0.000000637 29 6 0.000002636 -0.000000478 0.000000816 30 6 0.000001991 -0.000000378 0.000000582 31 6 0.000003152 -0.000000644 0.000000920 32 1 -0.000001763 -0.000000162 -0.000000818 33 1 -0.000002501 -0.000000575 -0.000001330 34 1 -0.000001914 0.000001313 -0.000000025 35 1 -0.000000416 0.000002457 0.000001255 36 1 0.000000627 -0.000000188 0.000000154 37 1 -0.000000641 -0.000000378 -0.000000477 38 1 0.000000432 -0.000000610 -0.000000192 39 1 0.000001583 -0.000000731 0.000000212 40 1 0.000003278 -0.000000419 0.000001074 41 1 0.000002095 -0.000000285 0.000000673 42 1 -0.000000071 -0.000000978 -0.000000604 43 1 -0.000000856 -0.000001245 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000027 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 61 DE= 1.00D-11 DEPred=-1.42D-11 R=-7.02D-01 Trust test=-7.02D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00107 0.00356 0.00528 0.00619 0.00965 Eigenvalues --- 0.01161 0.01339 0.01502 0.01617 0.01841 Eigenvalues --- 0.01873 0.01893 0.01964 0.02085 0.02119 Eigenvalues --- 0.02125 0.02147 0.02183 0.02188 0.02205 Eigenvalues --- 0.02226 0.02230 0.02253 0.02256 0.02273 Eigenvalues --- 0.02293 0.02405 0.02484 0.02500 0.02511 Eigenvalues --- 0.02704 0.03629 0.04705 0.05391 0.05503 Eigenvalues --- 0.05817 0.06294 0.06485 0.07263 0.07483 Eigenvalues --- 0.07909 0.08343 0.09113 0.11801 0.12722 Eigenvalues --- 0.14227 0.15742 0.15870 0.15968 0.15993 Eigenvalues --- 0.16005 0.16009 0.16026 0.16039 0.16104 Eigenvalues --- 0.16149 0.16702 0.19788 0.21891 0.22131 Eigenvalues --- 0.22946 0.22993 0.23369 0.23668 0.23764 Eigenvalues --- 0.23884 0.24255 0.24477 0.24910 0.24997 Eigenvalues --- 0.25080 0.25508 0.25867 0.26242 0.26645 Eigenvalues --- 0.28378 0.29206 0.32961 0.33798 0.34737 Eigenvalues --- 0.34931 0.35492 0.35639 0.35756 0.35831 Eigenvalues --- 0.35877 0.35922 0.35952 0.36124 0.36307 Eigenvalues --- 0.36342 0.36431 0.36637 0.38655 0.40560 Eigenvalues --- 0.41475 0.41571 0.42159 0.42710 0.42980 Eigenvalues --- 0.43863 0.45123 0.45795 0.46313 0.46407 Eigenvalues --- 0.46992 0.47168 0.47355 0.47983 0.49412 Eigenvalues --- 0.50719 0.52348 0.52500 0.52922 0.53415 Eigenvalues --- 0.54050 0.54849 0.56189 0.57112 0.58150 Eigenvalues --- 0.60522 0.67108 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.18610735D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07253309D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20335 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00001 0.00001 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00005 0.00005 -3.08648 D80 0.05611 0.00000 0.00000 0.00005 0.00005 0.05616 D81 0.06566 0.00000 0.00000 0.00006 0.00006 0.06571 D82 -3.07489 0.00000 0.00000 0.00005 0.00005 -3.07483 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.959153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234284 5.342314 7.762455 2 9 0 -0.198556 7.362769 1.421507 3 9 0 2.998701 10.100562 4.847683 4 8 0 2.761354 5.897940 5.089914 5 1 0 1.817846 5.707482 5.021245 6 7 0 4.873583 6.227586 1.527514 7 7 0 4.819757 8.234187 2.561554 8 7 0 4.705048 7.231181 3.459934 9 7 0 1.903799 7.715301 8.766795 10 7 0 -0.137021 9.173423 15.922662 11 6 0 4.921964 7.579978 1.423059 12 6 0 4.727322 6.046972 2.824486 13 6 0 4.442722 7.513010 4.846437 14 6 0 2.948302 7.290979 5.173659 15 6 0 2.060761 8.056276 4.149314 16 6 0 1.277397 7.345468 3.241146 17 6 0 0.552543 8.055239 2.301446 18 6 0 0.533916 9.447151 2.278526 19 6 0 1.343440 10.150898 3.152191 20 6 0 2.099728 9.442025 4.040772 21 6 0 2.594255 7.819432 6.500905 22 6 0 2.235028 7.103525 7.621652 23 6 0 1.793046 5.501511 9.374236 24 6 0 1.660232 6.846267 9.749056 25 6 0 1.277555 7.323458 11.083199 26 6 0 1.080202 6.438976 12.146549 27 6 0 0.716288 6.910698 13.393885 28 6 0 0.545616 8.283464 13.591492 29 6 0 0.742668 9.176962 12.534278 30 6 0 1.106002 8.695197 11.291783 31 6 0 0.168960 8.774642 14.878385 32 1 0 5.042457 8.095774 0.484974 33 1 0 4.637766 5.109129 3.344175 34 1 0 1.259815 6.266856 3.208675 35 1 0 -0.156485 9.934297 1.596484 36 1 0 2.603946 8.893404 6.620755 37 1 0 1.641115 4.627631 9.985836 38 1 0 1.212705 5.375382 12.012455 39 1 0 0.565191 6.224209 14.213597 40 1 0 0.609894 10.237103 12.692006 41 1 0 1.259986 9.375406 10.467590 42 1 0 4.721548 8.543469 5.030356 43 1 0 5.030323 6.848468 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085801 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828184 5.198698 5.434946 4.154621 4.670566 7 N 6.488218 5.219438 3.467850 4.010945 4.630960 8 N 5.308878 5.312046 3.615358 2.865714 3.618741 9 N 2.597881 7.648361 4.716748 4.190185 4.250632 10 N 9.321451 14.613889 11.547619 11.682371 11.604962 11 C 7.240077 5.125125 4.666941 4.576387 5.107714 12 C 5.576318 5.288094 4.849026 3.003233 3.661428 13 C 4.253503 5.770110 2.963211 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036914 2.343036 3.624140 2.777663 2.478677 17 C 6.325412 1.348316 4.080485 4.160329 3.809234 18 C 7.057933 2.369734 3.619763 5.046017 4.812079 19 C 6.720909 3.625835 2.370046 4.883944 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665683 4.154555 2.853095 2.980787 23 C 1.678652 8.406941 6.564644 4.410237 4.357932 24 C 2.556950 8.548096 6.033688 4.880512 4.865580 25 C 3.983415 9.773880 7.039624 6.336657 6.296870 26 C 4.664209 10.840440 8.388163 7.274276 7.200636 27 C 6.039631 12.015788 9.403308 8.611847 8.530080 28 C 6.743859 12.227429 9.261407 9.103683 9.038993 29 C 6.300772 11.299153 8.063898 8.381266 8.344996 30 C 4.997099 10.044879 6.861762 7.002001 6.982321 31 C 8.165960 13.535731 10.506211 10.526637 10.454162 32 H 8.272189 5.374253 5.218175 5.589220 6.056386 33 H 5.035107 5.671469 5.464565 2.681558 3.335047 34 H 4.747766 2.553789 4.517452 2.435114 1.977298 35 H 8.051167 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181019 3.367648 3.650546 37 H 2.409573 9.176770 7.628671 5.180605 5.083746 38 H 4.371180 10.867821 8.766473 7.112872 7.025205 39 H 6.721669 12.865349 10.424415 9.389950 9.291689 40 H 7.134288 11.659311 8.201124 9.013817 8.989838 41 H 4.953063 9.381346 5.927253 6.577710 6.589958 42 H 4.888583 6.214922 2.329400 3.293134 4.058866 43 H 3.913117 6.636839 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020311 0.000000 10 N 15.524316 14.281843 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787241 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028715 16 C 4.137481 3.714833 3.436528 5.573325 12.890417 17 C 4.755068 4.278878 4.389131 6.613788 13.684420 18 C 5.455485 4.463163 4.868737 6.853723 13.663365 19 C 5.522124 4.013404 4.463168 6.145723 12.893106 20 C 4.933898 3.323479 3.465963 5.035401 12.093573 21 C 5.697712 4.543498 3.748199 2.371040 9.902660 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460965 7.939845 6.815459 2.298286 7.751772 24 C 8.848849 7.973024 6.998008 1.333935 6.838069 25 C 10.268566 9.273352 8.358851 2.431347 5.370643 26 C 11.278223 10.444098 9.445865 3.705409 4.818492 27 C 12.592081 11.658880 10.709636 4.844330 3.498967 28 C 12.980658 11.829212 11.002574 5.044321 2.586962 29 C 12.120731 10.815114 10.091097 4.204593 3.500717 30 C 10.752893 9.498495 8.742673 2.823516 4.818594 31 C 14.382862 13.176735 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608443 14.054730 34 H 3.985871 4.118537 3.586459 5.779741 13.116583 35 H 6.248683 5.346468 5.866327 7.783449 14.346382 36 H 6.180528 4.671348 4.143477 2.546296 9.701382 37 H 9.195211 8.844828 7.665087 3.329980 7.685824 38 H 11.138324 10.512047 9.422636 4.060436 5.615745 39 H 13.397722 12.566283 11.566922 5.803695 3.480211 40 H 12.605599 11.151712 10.537409 4.841586 3.482304 41 H 10.143560 8.745271 8.097740 2.462346 5.634735 42 H 4.201943 2.490037 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620974 11.884096 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079621 3.709675 3.553071 2.555289 1.394158 17 C 4.482107 4.662134 4.680223 3.817508 2.385234 18 C 4.844908 5.426228 5.061011 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276057 4.462061 3.140034 2.574979 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422951 22 C 6.772681 5.508234 3.569792 2.556672 3.604890 23 C 8.793826 7.197689 5.618530 4.709741 5.822225 24 C 8.972149 7.615483 5.676484 4.774008 5.742966 25 C 10.327915 9.040832 6.996528 6.141263 7.016351 26 C 11.447894 10.017785 8.108744 7.268899 8.217841 27 C 12.705760 11.337840 9.343873 8.526348 9.411804 28 C 12.950602 11.765075 9.605052 8.810099 9.565668 29 C 11.978150 10.952368 8.692642 7.912045 8.561596 30 C 10.639408 9.582389 7.353486 6.541967 7.234269 31 C 14.320059 13.172522 10.977101 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280661 3.495649 3.790259 2.785854 2.174474 35 H 5.600317 6.361671 6.130051 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926168 6.525936 5.653247 6.782086 38 H 11.434779 9.860139 8.145814 7.311015 8.350771 39 H 13.580039 12.127102 10.219586 9.409447 10.338423 40 H 12.354895 11.483830 9.146814 8.406743 8.935245 41 H 9.921552 9.028728 6.722774 5.934724 6.503995 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988248 22 C 4.490482 5.660487 6.077447 5.482472 4.278972 23 C 6.425019 7.621334 8.215996 7.780283 6.638339 24 C 6.538246 7.625974 7.990120 7.385092 6.286146 25 C 7.842084 8.841964 9.087648 8.420193 7.400005 26 C 8.953592 9.990835 10.330800 9.733763 8.704100 27 C 10.177524 11.152533 11.402547 10.760322 9.787863 28 C 10.418494 11.292355 11.372665 10.634982 9.745450 29 C 9.486970 10.295885 10.261434 9.451615 8.605319 30 C 8.164797 9.030062 9.062645 8.272147 7.356794 31 C 11.776948 12.603336 12.623071 11.864954 11.028469 32 H 4.726005 4.843609 5.036863 5.002030 4.807884 33 H 4.037811 5.143530 6.065940 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280782 8.484299 9.157308 8.791689 7.663714 38 H 8.990066 10.095600 10.573052 10.066128 8.992893 39 H 11.052563 12.052061 12.362616 11.763472 10.779403 40 H 9.905850 10.617323 10.443676 9.568364 8.814511 41 H 7.506160 8.302362 8.221502 7.356862 6.481790 42 H 4.061853 5.006587 5.091706 4.186041 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005939 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203901 4.251143 2.783682 29 C 6.455451 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787960 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722772 34 H 3.876854 4.596240 6.235722 6.578194 7.945114 35 H 6.007709 7.073561 9.162079 8.905101 9.943375 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185405 4.828123 2.704238 2.736194 2.159333 39 H 8.133108 6.856769 5.044733 4.638771 3.393406 40 H 6.936321 6.178095 5.901972 4.611066 3.394607 41 H 4.464966 3.769816 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057964 5.875226 7.070108 43 H 2.815467 3.532837 5.242858 5.441811 6.763530 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427260 13.666022 13.857764 12.839115 11.517036 33 H 9.586790 10.937108 11.481708 10.778546 9.407323 34 H 8.941335 10.220003 10.600928 9.782792 8.441394 35 H 11.182599 12.209937 12.128414 11.000789 9.855357 36 H 6.235416 7.305455 7.293829 6.206007 4.909341 37 H 2.874765 4.205056 5.250332 5.291330 4.305454 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266105 9.415767 9.528855 8.517138 7.231920 43 H 7.762882 9.016746 9.382266 8.580200 7.254630 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901326 4.154378 0.000000 34 H 11.985870 5.007182 3.573409 0.000000 35 H 13.336402 5.625355 7.022928 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510846 5.826383 37 H 6.580424 10.670686 7.302289 6.983005 10.088275 38 H 4.567048 12.447906 9.324217 8.848925 11.452111 39 H 2.665268 14.561036 11.660772 11.026904 13.171071 40 H 2.667109 13.162239 11.397448 10.301398 11.126079 41 H 4.583271 10.751613 8.964015 7.896513 9.000848 42 H 10.851875 4.578636 3.826868 4.526045 6.125445 43 H 10.758288 5.144903 2.779512 4.438183 7.174878 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586537 2.202237 0.000000 39 H 8.302553 4.645496 2.446386 0.000000 40 H 6.530074 6.312918 4.945856 4.291918 0.000000 41 H 4.103255 4.787349 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431991 10.343413 8.858610 43 H 3.373228 6.062513 7.711323 9.831893 9.115281 41 42 43 41 H 0.000000 42 H 6.499080 0.000000 43 H 6.746337 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355088 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995585783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643643363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000049 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 393. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2015 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000920 -0.000000239 -0.000000520 2 9 -0.000001854 0.000002508 0.000000707 3 9 0.000000693 -0.000000061 0.000000282 4 8 -0.000001467 0.000000031 -0.000000607 5 1 -0.000001667 0.000000601 -0.000000296 6 7 -0.000002459 -0.000000301 -0.000001187 7 7 -0.000000955 -0.000000431 -0.000000692 8 7 -0.000001363 -0.000000640 -0.000000992 9 7 0.000000687 -0.000000245 0.000000090 10 7 0.000003742 -0.000000726 0.000001064 11 6 -0.000001800 -0.000000325 -0.000000815 12 6 -0.000002072 -0.000000515 -0.000001118 13 6 -0.000000755 -0.000000783 -0.000000722 14 6 -0.000000725 0.000000028 -0.000000324 15 6 -0.000000603 0.000000615 0.000000161 16 6 -0.000001293 0.000001306 0.000000224 17 6 -0.000001212 0.000001903 0.000000620 18 6 -0.000000464 0.000001895 0.000000931 19 6 0.000000164 0.000001239 0.000000785 20 6 0.000000173 0.000000687 0.000000482 21 6 0.000000004 -0.000000111 -0.000000181 22 6 -0.000000086 -0.000000216 -0.000000069 23 6 -0.000000354 -0.000000360 -0.000000372 24 6 0.000000515 -0.000000345 0.000000079 25 6 0.000001168 -0.000000415 0.000000190 26 6 0.000001035 -0.000000550 0.000000092 27 6 0.000001672 -0.000000624 0.000000296 28 6 0.000002517 -0.000000589 0.000000657 29 6 0.000002678 -0.000000466 0.000000814 30 6 0.000001996 -0.000000401 0.000000565 31 6 0.000003160 -0.000000650 0.000000928 32 1 -0.000001769 -0.000000165 -0.000000802 33 1 -0.000002495 -0.000000577 -0.000001333 34 1 -0.000001903 0.000001291 0.000000001 35 1 -0.000000415 0.000002438 0.000001259 36 1 0.000000607 -0.000000146 0.000000162 37 1 -0.000000649 -0.000000397 -0.000000484 38 1 0.000000402 -0.000000608 -0.000000181 39 1 0.000001570 -0.000000739 0.000000214 40 1 0.000003292 -0.000000410 0.000001079 41 1 0.000002122 -0.000000281 0.000000683 42 1 -0.000000076 -0.000000962 -0.000000605 43 1 -0.000000837 -0.000001264 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000024 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 62 DE= 2.64D-11 DEPred=-6.96D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00112 0.00359 0.00514 0.00615 0.00952 Eigenvalues --- 0.01156 0.01336 0.01502 0.01618 0.01841 Eigenvalues --- 0.01871 0.01893 0.01963 0.02090 0.02119 Eigenvalues --- 0.02124 0.02150 0.02183 0.02188 0.02212 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02286 Eigenvalues --- 0.02293 0.02414 0.02484 0.02500 0.02511 Eigenvalues --- 0.02705 0.03628 0.04712 0.05407 0.05500 Eigenvalues --- 0.05830 0.06293 0.06438 0.07265 0.07435 Eigenvalues --- 0.07912 0.08343 0.09114 0.11800 0.12722 Eigenvalues --- 0.14223 0.15753 0.15848 0.15969 0.15994 Eigenvalues --- 0.16004 0.16009 0.16025 0.16044 0.16103 Eigenvalues --- 0.16146 0.16707 0.19828 0.21906 0.22147 Eigenvalues --- 0.22947 0.22995 0.23382 0.23646 0.23756 Eigenvalues --- 0.23872 0.24236 0.24474 0.24914 0.24995 Eigenvalues --- 0.25048 0.25525 0.25869 0.26244 0.26664 Eigenvalues --- 0.28433 0.29223 0.32946 0.33722 0.34727 Eigenvalues --- 0.34933 0.35473 0.35557 0.35740 0.35831 Eigenvalues --- 0.35877 0.35921 0.35952 0.36122 0.36303 Eigenvalues --- 0.36335 0.36414 0.36635 0.38401 0.40555 Eigenvalues --- 0.41441 0.41571 0.42163 0.42760 0.42980 Eigenvalues --- 0.43858 0.45073 0.45768 0.46303 0.46402 Eigenvalues --- 0.46979 0.47164 0.47341 0.47932 0.49374 Eigenvalues --- 0.50748 0.52363 0.52492 0.52902 0.53453 Eigenvalues --- 0.53919 0.54818 0.56151 0.57104 0.58117 Eigenvalues --- 0.60548 0.67097 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.05524881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12402804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 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2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95895 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00001 -0.00001 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08648 -0.00000 0.00000 -0.00006 -0.00006 -3.08653 D80 0.05616 -0.00000 0.00000 -0.00005 -0.00005 0.05610 D81 0.06571 -0.00000 0.00000 -0.00006 -0.00006 0.06566 D82 -3.07483 -0.00000 0.00000 -0.00006 -0.00006 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.127841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234305 5.342315 7.762459 2 9 0 -0.198562 7.362744 1.421518 3 9 0 2.998687 10.100563 4.847680 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817863 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527511 7 7 0 4.819747 8.234201 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715300 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921956 7.579991 1.423054 12 6 0 4.727332 6.046984 2.824483 13 6 0 4.442726 7.513023 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060758 8.056269 4.149317 16 6 0 1.277396 7.345455 3.241152 17 6 0 0.552534 8.055219 2.301454 18 6 0 0.533897 9.447131 2.278532 19 6 0 1.343420 10.150886 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594259 7.819432 6.500906 22 6 0 2.235037 7.103525 7.621654 23 6 0 1.793063 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749058 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080143 6.438972 12.146534 27 6 0 0.716226 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742725 9.176968 12.534289 30 6 0 1.106062 8.695202 11.291796 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042441 8.095787 0.484968 33 1 0 4.637786 5.109141 3.344173 34 1 0 1.259821 6.266843 3.208683 35 1 0 -0.156510 9.934272 1.596492 36 1 0 2.603944 8.893405 6.620754 37 1 0 1.641141 4.627629 9.985840 38 1 0 1.212597 5.375373 12.012430 39 1 0 0.565080 6.224202 14.213569 40 1 0 0.609996 10.237113 12.692028 41 1 0 1.260092 9.375414 10.467614 42 1 0 4.721544 8.543483 5.030350 43 1 0 5.030333 6.848485 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198700 5.434944 4.154620 4.670567 7 N 6.488220 5.219439 3.467847 4.010945 4.630960 8 N 5.308880 5.312047 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250629 10 N 9.321453 14.613876 11.547616 11.682371 11.604959 11 C 7.240078 5.125125 4.666938 4.576387 5.107714 12 C 5.576321 5.288097 4.849025 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036910 2.343036 3.624140 2.777662 2.478677 17 C 6.325408 1.348316 4.080485 4.160329 3.809234 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665680 4.154556 2.853096 2.980785 23 C 1.678652 8.406933 6.564644 4.410237 4.357928 24 C 2.556950 8.548088 6.033688 4.880513 4.865577 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664211 10.840406 8.388166 7.274276 7.200623 27 C 6.039632 12.015755 9.403310 8.611847 8.530069 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299164 8.063892 8.381267 8.345001 30 C 4.997099 10.044893 6.861757 7.002002 6.982328 31 C 8.165961 13.535719 10.506209 10.526637 10.454159 32 H 8.272190 5.374253 5.218171 5.589219 6.056386 33 H 5.035111 5.671471 5.464565 2.681560 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409572 9.176762 7.628671 5.180605 5.083742 38 H 4.371182 10.867770 8.766480 7.112873 7.025184 39 H 6.721671 12.865302 10.424418 9.389950 9.291672 40 H 7.134289 11.659337 8.201115 9.013818 8.989848 41 H 4.953064 9.381384 5.927244 6.577712 6.589974 42 H 4.888585 6.214923 2.329400 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854519 4.632711 12.028710 16 C 4.137481 3.714833 3.436529 5.573321 12.890409 17 C 4.755069 4.278878 4.389132 6.613783 13.684409 18 C 5.455485 4.463162 4.868737 6.853718 13.663353 19 C 5.522123 4.013402 4.463167 6.145720 12.893095 20 C 4.933897 3.323477 3.465962 5.035399 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902658 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751775 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445880 3.705410 4.818492 27 C 12.592090 11.658891 10.709649 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120725 10.815105 10.091088 4.204591 3.500717 30 C 10.752887 9.498485 8.742663 2.823513 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985872 4.118538 3.586461 5.779736 13.116575 35 H 6.248684 5.346467 5.866327 7.783443 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195213 8.844829 7.665089 3.329981 7.685829 38 H 11.138342 10.512069 9.422662 4.060439 5.615744 39 H 13.397735 12.566299 11.566941 5.803697 3.480211 40 H 12.605588 11.151694 10.537393 4.841583 3.482304 41 H 10.143546 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079621 3.709676 3.553072 2.555289 1.394158 17 C 4.482107 4.662135 4.680223 3.817508 2.385234 18 C 4.844906 5.426229 5.061011 4.342826 2.786690 19 C 4.733429 5.329190 4.408454 3.852409 2.428219 20 C 4.276054 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447903 10.017798 8.108762 7.268902 8.217831 27 C 12.705768 11.337852 9.343889 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978141 10.952362 8.692632 7.912042 8.561597 30 C 10.639400 9.582382 7.353474 6.541965 7.234272 31 C 14.320059 13.172525 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280662 3.495651 3.790259 2.785854 2.174474 35 H 5.600316 6.361672 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926171 6.525938 5.653247 6.782083 38 H 11.434797 9.860162 8.145844 7.311020 8.350756 39 H 13.580052 12.127120 10.219610 9.409450 10.338409 40 H 12.354881 11.483818 9.146794 8.406739 8.935251 41 H 9.921536 9.028713 6.722747 5.934719 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215990 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087639 8.420187 7.400001 26 C 8.953572 9.990808 10.330774 9.733745 8.704091 27 C 10.177504 11.152507 11.402521 10.760304 9.787853 28 C 10.418486 11.292345 11.372654 10.634974 9.745444 29 C 9.486976 10.295893 10.261441 9.451618 8.605319 30 C 8.164805 9.030074 9.062655 8.272152 7.356795 31 C 11.776940 12.603325 12.623059 11.864944 11.028463 32 H 4.726004 4.843607 5.036861 5.002027 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990035 10.095559 10.573014 10.066103 8.992882 39 H 11.052535 12.052024 12.362579 11.763448 10.779390 40 H 9.905865 10.617344 10.443695 9.568375 8.814515 41 H 7.506183 8.302393 8.221531 7.356881 6.481798 42 H 4.061854 5.006588 5.091706 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455447 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.296000 6.678930 7.273646 8.722777 34 H 3.876852 4.596237 6.235716 6.578188 7.945108 35 H 6.007708 7.073557 9.162072 8.905093 9.943365 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133112 6.856771 5.044734 4.638771 3.393406 40 H 6.936315 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869245 6.057968 5.875230 7.070112 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857763 12.839107 11.517028 33 H 9.586805 10.937121 11.481712 10.778542 9.407317 34 H 8.941314 10.219983 10.600921 9.782798 8.441403 35 H 11.182568 12.209905 12.128400 11.000797 9.855370 36 H 6.235420 7.305458 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415786 9.528857 8.517124 7.231904 43 H 7.762910 9.016771 9.382272 8.580188 7.254614 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007182 3.573412 0.000000 35 H 13.336387 5.625353 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580429 10.670686 7.302292 6.982999 10.088268 38 H 4.567047 12.447921 9.324241 8.848892 11.452064 39 H 2.665268 14.561047 11.660792 11.026876 13.171027 40 H 2.667109 13.162225 11.397437 10.301414 11.126103 41 H 4.583271 10.751597 8.964001 7.896537 9.000883 42 H 10.851877 4.578636 3.826868 4.526045 6.125446 43 H 10.758294 5.144903 2.779511 4.438183 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103243 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432026 10.343441 8.858584 43 H 3.373228 6.062518 7.711370 9.831929 9.115255 41 42 43 41 H 0.000000 42 H 6.499046 0.000000 43 H 6.746302 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996994842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645052409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000051 -0.000029 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 360 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2712 1645. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000201 -0.000000545 2 9 -0.000001867 0.000002503 0.000000699 3 9 0.000000676 -0.000000055 0.000000233 4 8 -0.000001449 0.000000048 -0.000000547 5 1 -0.000001659 0.000000614 -0.000000307 6 7 -0.000002436 -0.000000289 -0.000001224 7 7 -0.000001035 -0.000000477 -0.000000694 8 7 -0.000001297 -0.000000663 -0.000000932 9 7 0.000000660 -0.000000212 0.000000104 10 7 0.000003749 -0.000000728 0.000001068 11 6 -0.000001750 -0.000000321 -0.000000867 12 6 -0.000002150 -0.000000465 -0.000001081 13 6 -0.000000706 -0.000000786 -0.000000682 14 6 -0.000000736 -0.000000083 -0.000000281 15 6 -0.000000633 0.000000729 0.000000127 16 6 -0.000001343 0.000001268 0.000000169 17 6 -0.000001186 0.000001920 0.000000637 18 6 -0.000000426 0.000001943 0.000000952 19 6 0.000000200 0.000001079 0.000000828 20 6 0.000000133 0.000000807 0.000000456 21 6 0.000000039 -0.000000157 -0.000000195 22 6 -0.000000012 -0.000000243 -0.000000109 23 6 -0.000000372 -0.000000372 -0.000000333 24 6 0.000000458 -0.000000353 0.000000069 25 6 0.000001207 -0.000000408 0.000000209 26 6 0.000001035 -0.000000559 0.000000102 27 6 0.000001713 -0.000000610 0.000000304 28 6 0.000002528 -0.000000610 0.000000620 29 6 0.000002638 -0.000000467 0.000000811 30 6 0.000001996 -0.000000393 0.000000574 31 6 0.000003140 -0.000000638 0.000000937 32 1 -0.000001765 -0.000000166 -0.000000812 33 1 -0.000002500 -0.000000575 -0.000001330 34 1 -0.000001913 0.000001304 -0.000000015 35 1 -0.000000424 0.000002440 0.000001251 36 1 0.000000621 -0.000000145 0.000000166 37 1 -0.000000646 -0.000000401 -0.000000461 38 1 0.000000430 -0.000000617 -0.000000196 39 1 0.000001582 -0.000000737 0.000000218 40 1 0.000003278 -0.000000418 0.000001075 41 1 0.000002095 -0.000000283 0.000000674 42 1 -0.000000077 -0.000000967 -0.000000599 43 1 -0.000000849 -0.000001256 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 63 DE= -4.55D-11 DEPred=-8.13D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00109 0.00355 0.00528 0.00618 0.00957 Eigenvalues --- 0.01160 0.01339 0.01503 0.01617 0.01841 Eigenvalues --- 0.01876 0.01897 0.01965 0.02088 0.02119 Eigenvalues --- 0.02125 0.02148 0.02183 0.02188 0.02209 Eigenvalues --- 0.02226 0.02230 0.02254 0.02257 0.02281 Eigenvalues --- 0.02295 0.02408 0.02484 0.02500 0.02512 Eigenvalues --- 0.02706 0.03629 0.04705 0.05398 0.05501 Eigenvalues --- 0.05823 0.06299 0.06479 0.07265 0.07473 Eigenvalues --- 0.07915 0.08343 0.09108 0.11804 0.12722 Eigenvalues --- 0.14230 0.15757 0.15865 0.15968 0.15994 Eigenvalues --- 0.16005 0.16009 0.16026 0.16041 0.16102 Eigenvalues --- 0.16137 0.16720 0.19807 0.21891 0.22136 Eigenvalues --- 0.22932 0.22995 0.23373 0.23662 0.23762 Eigenvalues --- 0.23898 0.24241 0.24479 0.24912 0.24993 Eigenvalues --- 0.25082 0.25517 0.25868 0.26252 0.26658 Eigenvalues --- 0.28397 0.29225 0.32928 0.33808 0.34725 Eigenvalues --- 0.34940 0.35492 0.35601 0.35746 0.35832 Eigenvalues --- 0.35877 0.35923 0.35953 0.36133 0.36306 Eigenvalues --- 0.36353 0.36433 0.36640 0.38618 0.40566 Eigenvalues --- 0.41464 0.41556 0.42166 0.42705 0.42980 Eigenvalues --- 0.43841 0.45116 0.45842 0.46305 0.46440 Eigenvalues --- 0.46959 0.47171 0.47347 0.47925 0.49352 Eigenvalues --- 0.50744 0.52346 0.52492 0.52930 0.53443 Eigenvalues --- 0.53976 0.54828 0.56163 0.57132 0.58192 Eigenvalues --- 0.60546 0.67142 1.28912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.29625441D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08637370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02774 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00005 0.00005 -3.08649 D80 0.05610 0.00000 0.00000 0.00005 0.00005 0.05615 D81 0.06566 0.00000 0.00000 0.00005 0.00005 0.06571 D82 -3.07489 0.00000 0.00000 0.00005 0.00005 -3.07484 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.473637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234287 5.342314 7.762456 2 9 0 -0.198557 7.362765 1.421509 3 9 0 2.998699 10.100562 4.847682 4 8 0 2.761356 5.897940 5.089914 5 1 0 1.817849 5.707481 5.021246 6 7 0 4.873584 6.227589 1.527514 7 7 0 4.819756 8.234190 2.561553 8 7 0 4.705049 7.231183 3.459934 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137023 9.173424 15.922661 11 6 0 4.921964 7.579981 1.423058 12 6 0 4.727324 6.046974 2.824485 13 6 0 4.442723 7.513012 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060761 8.056274 4.149314 16 6 0 1.277396 7.345466 3.241147 17 6 0 0.552541 8.055236 2.301448 18 6 0 0.533912 9.447148 2.278527 19 6 0 1.343437 10.150896 3.152191 20 6 0 2.099726 9.442024 4.040772 21 6 0 2.594255 7.819431 6.500905 22 6 0 2.235029 7.103525 7.621653 23 6 0 1.793049 5.501511 9.374237 24 6 0 1.660233 6.846267 9.749057 25 6 0 1.277555 7.323458 11.083199 26 6 0 1.080192 6.438976 12.146547 27 6 0 0.716278 6.910698 13.393883 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742677 9.176963 12.534279 30 6 0 1.106012 8.695198 11.291785 31 6 0 0.168959 8.774643 14.878384 32 1 0 5.042455 8.095777 0.484973 33 1 0 4.637770 5.109131 3.344174 34 1 0 1.259815 6.266854 3.208677 35 1 0 -0.156490 9.934293 1.596486 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641119 4.627631 9.985837 38 1 0 1.212687 5.375381 12.012451 39 1 0 0.565173 6.224208 14.213593 40 1 0 0.609910 10.237104 12.692009 41 1 0 1.260003 9.375407 10.467594 42 1 0 4.721547 8.543471 5.030355 43 1 0 5.030324 6.848470 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198699 5.434945 4.154621 4.670567 7 N 6.488219 5.219439 3.467849 4.010946 4.630960 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648360 4.716749 4.190186 4.250631 10 N 9.321452 14.613886 11.547619 11.682371 11.604961 11 C 7.240078 5.125126 4.666939 4.576387 5.107714 12 C 5.576319 5.288096 4.849025 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046017 4.812080 19 C 6.720908 3.625835 2.370046 4.883943 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665683 4.154556 2.853095 2.980787 23 C 1.678652 8.406940 6.564644 4.410237 4.357931 24 C 2.556950 8.548094 6.033689 4.880512 4.865580 25 C 3.983415 9.773878 7.039624 6.336657 6.296869 26 C 4.664210 10.840434 8.388165 7.274276 7.200634 27 C 6.039631 12.015782 9.403309 8.611847 8.530078 28 C 6.743859 12.227426 9.261408 9.103683 9.038992 29 C 6.300772 11.299154 8.063898 8.381267 8.344997 30 C 4.997099 10.044880 6.861762 7.002001 6.982322 31 C 8.165960 13.535729 10.506212 10.526637 10.454162 32 H 8.272190 5.374255 5.218173 5.589221 6.056387 33 H 5.035108 5.671469 5.464565 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051166 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181019 3.367648 3.650545 37 H 2.409573 9.176768 7.628672 5.180606 5.083746 38 H 4.371180 10.867813 8.766475 7.112872 7.025201 39 H 6.721669 12.865341 10.424416 9.389951 9.291686 40 H 7.134288 11.659314 8.201123 9.013818 8.989839 41 H 4.953064 9.381352 5.927252 6.577711 6.589960 42 H 4.888583 6.214922 2.329400 3.293134 4.058866 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020311 0.000000 10 N 15.524316 14.281843 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028714 16 C 4.137481 3.714834 3.436529 5.573324 12.890416 17 C 4.755069 4.278879 4.389132 6.613787 13.684418 18 C 5.455486 4.463163 4.868737 6.853722 13.663363 19 C 5.522123 4.013403 4.463167 6.145723 12.893104 20 C 4.933897 3.323479 3.465962 5.035400 12.093573 21 C 5.697712 4.543497 3.748198 2.371040 9.902660 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939846 6.815460 2.298286 7.751773 24 C 8.848850 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278225 10.444100 9.445868 3.705409 4.818492 27 C 12.592083 11.658882 10.709638 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120730 10.815113 10.091095 4.204593 3.500717 30 C 10.752892 9.498493 8.742672 2.823515 4.818594 31 C 14.382863 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985872 4.118538 3.586460 5.779740 13.116581 35 H 6.248684 5.346469 5.866328 7.783447 14.346379 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844828 7.665088 3.329981 7.685825 38 H 11.138327 10.512050 9.422640 4.060436 5.615745 39 H 13.397724 12.566285 11.566925 5.803696 3.480211 40 H 12.605597 11.151709 10.537407 4.841585 3.482304 41 H 10.143558 8.745267 8.097737 2.462345 5.634735 42 H 4.201943 2.490037 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709675 3.553072 2.555290 1.394158 17 C 4.482108 4.662135 4.680223 3.817508 2.385234 18 C 4.844908 5.426228 5.061011 4.342826 2.786690 19 C 4.733430 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574979 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422951 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822225 24 C 8.972150 7.615484 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016351 26 C 11.447895 10.017787 8.108747 7.268900 8.217840 27 C 12.705762 11.337843 9.343876 8.526349 9.411802 28 C 12.950602 11.765076 9.605053 8.810099 9.565667 29 C 11.978148 10.952367 8.692641 7.912045 8.561596 30 C 10.639407 9.582388 7.353484 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280662 3.495650 3.790259 2.785854 2.174474 35 H 5.600317 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525937 5.653247 6.782086 38 H 11.434782 9.860143 8.145819 7.311016 8.350768 39 H 13.580041 12.127105 10.219590 9.409448 10.338421 40 H 12.354893 11.483829 9.146810 8.406743 8.935246 41 H 9.921549 9.028726 6.722770 5.934723 6.503997 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490482 5.660486 6.077447 5.482472 4.278971 23 C 6.425018 7.621333 8.215995 7.780282 6.638339 24 C 6.538245 7.625973 7.990118 7.385091 6.286146 25 C 7.842083 8.841962 9.087646 8.420192 7.400005 26 C 8.953589 9.990830 10.330795 9.733760 8.704099 27 C 10.177520 11.152529 11.402542 10.760319 9.787861 28 C 10.418492 11.292353 11.372663 10.634981 9.745449 29 C 9.486971 10.295886 10.261435 9.451616 8.605319 30 C 8.164798 9.030064 9.062646 8.272147 7.356794 31 C 11.776947 12.603334 12.623069 11.864952 11.028468 32 H 4.726005 4.843609 5.036863 5.002029 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280781 8.484298 9.157307 8.791688 7.663714 38 H 8.990061 10.095593 10.573046 10.066123 8.992892 39 H 11.052558 12.052055 12.362609 11.763468 10.779401 40 H 9.905852 10.617326 10.443678 9.568366 8.814512 41 H 7.506164 8.302367 8.221506 7.356865 6.481791 42 H 4.061854 5.006588 5.091706 4.186041 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455451 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500883 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876854 4.596239 6.235721 6.578193 7.945113 35 H 6.007709 7.073560 9.162077 8.905099 9.943373 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185406 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464965 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242859 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427261 13.666023 13.857764 12.839114 11.517034 33 H 9.586793 10.937110 11.481709 10.778545 9.407322 34 H 8.941331 10.219999 10.600927 9.782792 8.441395 35 H 11.182594 12.209931 12.128411 11.000789 9.855359 36 H 6.235417 7.305456 7.293828 6.206006 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266109 9.415770 9.528855 8.517136 7.231917 43 H 7.762887 9.016750 9.382267 8.580198 7.254627 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985869 5.007183 3.573410 0.000000 35 H 13.336398 5.625356 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580424 10.670686 7.302290 6.983004 10.088274 38 H 4.567048 12.447908 9.324221 8.848920 11.452102 39 H 2.665268 14.561038 11.660776 11.026900 13.171063 40 H 2.667109 13.162236 11.397446 10.301401 11.126082 41 H 4.583271 10.751610 8.964013 7.896517 9.000853 42 H 10.851875 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202237 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530072 6.312919 4.945856 4.291918 0.000000 41 H 4.103253 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431996 10.343417 8.858606 43 H 3.373228 6.062515 7.711331 9.831899 9.115277 41 42 43 41 H 0.000000 42 H 6.499075 0.000000 43 H 6.746332 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995575472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643633056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000043 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2405 2008. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2867 2041. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000944 -0.000000225 -0.000000462 2 9 -0.000001868 0.000002490 0.000000692 3 9 0.000000756 0.000000000 0.000000335 4 8 -0.000001492 0.000000067 -0.000000595 5 1 -0.000001650 0.000000592 -0.000000299 6 7 -0.000002460 -0.000000294 -0.000001187 7 7 -0.000000975 -0.000000467 -0.000000684 8 7 -0.000001349 -0.000000635 -0.000000960 9 7 0.000000681 -0.000000295 0.000000105 10 7 0.000003739 -0.000000727 0.000001059 11 6 -0.000001782 -0.000000325 -0.000000847 12 6 -0.000002087 -0.000000496 -0.000001123 13 6 -0.000000734 -0.000000784 -0.000000723 14 6 -0.000000734 0.000000013 -0.000000326 15 6 -0.000000570 0.000000555 0.000000203 16 6 -0.000001278 0.000001303 0.000000228 17 6 -0.000001216 0.000001898 0.000000625 18 6 -0.000000505 0.000001816 0.000000895 19 6 0.000000175 0.000001478 0.000000778 20 6 0.000000113 0.000000554 0.000000450 21 6 -0.000000018 -0.000000129 -0.000000088 22 6 -0.000000070 -0.000000190 -0.000000109 23 6 -0.000000340 -0.000000363 -0.000000416 24 6 0.000000529 -0.000000306 0.000000004 25 6 0.000001166 -0.000000423 0.000000199 26 6 0.000001037 -0.000000559 0.000000094 27 6 0.000001673 -0.000000624 0.000000307 28 6 0.000002513 -0.000000598 0.000000658 29 6 0.000002675 -0.000000460 0.000000809 30 6 0.000001997 -0.000000394 0.000000563 31 6 0.000003168 -0.000000650 0.000000930 32 1 -0.000001769 -0.000000163 -0.000000805 33 1 -0.000002493 -0.000000575 -0.000001332 34 1 -0.000001902 0.000001300 0.000000003 35 1 -0.000000414 0.000002439 0.000001250 36 1 0.000000610 -0.000000182 0.000000150 37 1 -0.000000643 -0.000000381 -0.000000496 38 1 0.000000402 -0.000000599 -0.000000178 39 1 0.000001572 -0.000000734 0.000000210 40 1 0.000003290 -0.000000412 0.000001079 41 1 0.000002119 -0.000000286 0.000000686 42 1 -0.000000073 -0.000000975 -0.000000608 43 1 -0.000000847 -0.000001256 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000024 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 64 DE= 1.64D-11 DEPred=-5.47D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00112 0.00359 0.00515 0.00615 0.00954 Eigenvalues --- 0.01157 0.01336 0.01502 0.01618 0.01841 Eigenvalues --- 0.01872 0.01893 0.01965 0.02092 0.02119 Eigenvalues --- 0.02125 0.02150 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02288 Eigenvalues --- 0.02296 0.02417 0.02485 0.02500 0.02513 Eigenvalues --- 0.02707 0.03627 0.04713 0.05409 0.05501 Eigenvalues --- 0.05829 0.06302 0.06443 0.07267 0.07449 Eigenvalues --- 0.07912 0.08343 0.09114 0.11801 0.12722 Eigenvalues --- 0.14212 0.15752 0.15852 0.15969 0.15994 Eigenvalues --- 0.16004 0.16009 0.16025 0.16043 0.16103 Eigenvalues --- 0.16145 0.16730 0.19831 0.21902 0.22147 Eigenvalues --- 0.22944 0.22995 0.23382 0.23648 0.23756 Eigenvalues --- 0.23879 0.24242 0.24477 0.24914 0.24992 Eigenvalues --- 0.25056 0.25528 0.25870 0.26252 0.26689 Eigenvalues --- 0.28434 0.29241 0.32950 0.33743 0.34739 Eigenvalues --- 0.34935 0.35476 0.35562 0.35740 0.35832 Eigenvalues --- 0.35877 0.35920 0.35953 0.36124 0.36310 Eigenvalues --- 0.36338 0.36416 0.36636 0.38395 0.40560 Eigenvalues --- 0.41433 0.41569 0.42168 0.42775 0.42983 Eigenvalues --- 0.43850 0.45069 0.45786 0.46301 0.46395 Eigenvalues --- 0.46989 0.47162 0.47352 0.47904 0.49364 Eigenvalues --- 0.50744 0.52358 0.52489 0.52926 0.53447 Eigenvalues --- 0.53935 0.54830 0.56180 0.57125 0.58112 Eigenvalues --- 0.60547 0.67111 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.65160038D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12422518D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 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0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 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0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11315 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00005 -0.00005 -3.08653 D80 0.05615 -0.00000 0.00000 -0.00004 -0.00004 0.05611 D81 0.06571 -0.00000 0.00000 -0.00005 -0.00005 0.06566 D82 -3.07484 -0.00000 0.00000 -0.00005 -0.00005 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-5.522849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342314 7.762459 2 9 0 -0.198563 7.362744 1.421519 3 9 0 2.998688 10.100562 4.847680 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817863 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527510 7 7 0 4.819748 8.234200 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715300 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921957 7.579991 1.423054 12 6 0 4.727332 6.046984 2.824482 13 6 0 4.442726 7.513022 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345456 3.241152 17 6 0 0.552534 8.055220 2.301454 18 6 0 0.533897 9.447132 2.278532 19 6 0 1.343420 10.150886 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235037 7.103525 7.621654 23 6 0 1.793062 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749057 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080144 6.438972 12.146534 27 6 0 0.716227 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742723 9.176968 12.534289 30 6 0 1.106061 8.695202 11.291796 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042442 8.095787 0.484968 33 1 0 4.637785 5.109141 3.344173 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156510 9.934272 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641139 4.627630 9.985840 38 1 0 1.212599 5.375374 12.012430 39 1 0 0.565082 6.224203 14.213570 40 1 0 0.609994 10.237113 12.692027 41 1 0 1.260090 9.375414 10.467614 42 1 0 4.721545 8.543483 5.030350 43 1 0 5.030333 6.848484 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670567 7 N 6.488220 5.219439 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250629 10 N 9.321453 14.613875 11.547616 11.682371 11.604959 11 C 7.240078 5.125127 4.666938 4.576387 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357928 24 C 2.556950 8.548087 6.033688 4.880513 4.865577 25 C 3.983416 9.773869 7.039623 6.336657 6.296867 26 C 4.664210 10.840406 8.388166 7.274276 7.200623 27 C 6.039632 12.015755 9.403310 8.611847 8.530069 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299163 8.063892 8.381267 8.345001 30 C 4.997099 10.044892 6.861757 7.002002 6.982328 31 C 8.165961 13.535718 10.506209 10.526637 10.454159 32 H 8.272190 5.374254 5.218171 5.589220 6.056386 33 H 5.035112 5.671472 5.464564 2.681560 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101558 2.181019 3.367648 3.650545 37 H 2.409572 9.176761 7.628671 5.180605 5.083742 38 H 4.371182 10.867770 8.766480 7.112873 7.025185 39 H 6.721670 12.865302 10.424418 9.389950 9.291673 40 H 7.134289 11.659336 8.201115 9.013818 8.989848 41 H 4.953064 9.381382 5.927244 6.577712 6.589973 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854520 4.632710 12.028709 16 C 4.137482 3.714833 3.436529 5.573321 12.890408 17 C 4.755069 4.278878 4.389132 6.613782 13.684408 18 C 5.455486 4.463162 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323477 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445880 3.705410 4.818492 27 C 12.592090 11.658890 10.709649 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120725 10.815105 10.091088 4.204591 3.500717 30 C 10.752887 9.498485 8.742664 2.823513 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985873 4.118538 3.586461 5.779736 13.116575 35 H 6.248684 5.346468 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195213 8.844829 7.665089 3.329981 7.685829 38 H 11.138342 10.512068 9.422661 4.060439 5.615744 39 H 13.397735 12.566299 11.566941 5.803697 3.480211 40 H 12.605588 11.151694 10.537393 4.841583 3.482304 41 H 10.143547 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620979 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709677 3.553072 2.555289 1.394158 17 C 4.482108 4.662136 4.680223 3.817508 2.385234 18 C 4.844907 5.426229 5.061011 4.342826 2.786690 19 C 4.733429 5.329190 4.408454 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618534 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016347 26 C 11.447903 10.017798 8.108762 7.268902 8.217831 27 C 12.705768 11.337852 9.343889 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692632 7.912042 8.561597 30 C 10.639400 9.582383 7.353474 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280662 3.495652 3.790260 2.785854 2.174474 35 H 5.600317 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434796 9.860162 8.145844 7.311020 8.350756 39 H 13.580052 12.127120 10.219609 9.409450 10.338409 40 H 12.354881 11.483819 9.146794 8.406739 8.935250 41 H 9.921536 9.028713 6.722748 5.934719 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425013 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953572 9.990807 10.330773 9.733745 8.704091 27 C 10.177504 11.152507 11.402520 10.760304 9.787853 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486975 10.295892 10.261439 9.451617 8.605319 30 C 8.164804 9.030073 9.062654 8.272151 7.356795 31 C 11.776940 12.603324 12.623058 11.864943 11.028463 32 H 4.726005 4.843609 5.036862 5.002028 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990036 10.095559 10.573014 10.066103 8.992881 39 H 11.052535 12.052024 12.362579 11.763448 10.779390 40 H 9.905864 10.617342 10.443694 9.568374 8.814514 41 H 7.506182 8.302392 8.221530 7.356880 6.481798 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.296000 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945107 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869245 6.057968 5.875230 7.070112 43 H 2.815468 3.532840 5.242865 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857764 12.839107 11.517028 33 H 9.586805 10.937121 11.481713 10.778542 9.407318 34 H 8.941314 10.219983 10.600921 9.782798 8.441402 35 H 11.182567 12.209905 12.128399 11.000796 9.855368 36 H 6.235420 7.305458 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415785 9.528857 8.517125 7.231905 43 H 7.762909 9.016771 9.382272 8.580188 7.254615 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985862 5.007183 3.573412 0.000000 35 H 13.336386 5.625355 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302293 6.982998 10.088267 38 H 4.567048 12.447921 9.324241 8.848893 11.452064 39 H 2.665268 14.561047 11.660792 11.026876 13.171026 40 H 2.667109 13.162225 11.397438 10.301413 11.126101 41 H 4.583271 10.751598 8.964002 7.896536 9.000881 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027068 8.432026 10.343440 8.858585 43 H 3.373228 6.062518 7.711369 9.831928 9.115256 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746303 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996925614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644983190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000042 -0.000023 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2746 82. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3046 2901. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 -0.000000193 -0.000000493 2 9 -0.000001871 0.000002491 0.000000686 3 9 0.000000673 -0.000000034 0.000000244 4 8 -0.000001479 0.000000045 -0.000000550 5 1 -0.000001633 0.000000612 -0.000000308 6 7 -0.000002438 -0.000000295 -0.000001208 7 7 -0.000001029 -0.000000479 -0.000000694 8 7 -0.000001293 -0.000000661 -0.000000927 9 7 0.000000666 -0.000000293 0.000000092 10 7 0.000003745 -0.000000726 0.000001073 11 6 -0.000001754 -0.000000312 -0.000000873 12 6 -0.000002152 -0.000000476 -0.000001087 13 6 -0.000000697 -0.000000782 -0.000000689 14 6 -0.000000763 -0.000000055 -0.000000219 15 6 -0.000000610 0.000000656 0.000000139 16 6 -0.000001326 0.000001293 0.000000187 17 6 -0.000001208 0.000001851 0.000000636 18 6 -0.000000511 0.000001800 0.000000863 19 6 0.000000215 0.000001470 0.000000836 20 6 0.000000207 0.000000636 0.000000522 21 6 0.000000012 -0.000000181 -0.000000132 22 6 -0.000000003 -0.000000185 -0.000000139 23 6 -0.000000360 -0.000000352 -0.000000368 24 6 0.000000470 -0.000000318 0.000000012 25 6 0.000001206 -0.000000424 0.000000210 26 6 0.000001037 -0.000000554 0.000000094 27 6 0.000001710 -0.000000616 0.000000304 28 6 0.000002523 -0.000000603 0.000000630 29 6 0.000002640 -0.000000467 0.000000808 30 6 0.000001995 -0.000000393 0.000000580 31 6 0.000003150 -0.000000645 0.000000917 32 1 -0.000001764 -0.000000164 -0.000000811 33 1 -0.000002496 -0.000000570 -0.000001333 34 1 -0.000001911 0.000001310 -0.000000014 35 1 -0.000000425 0.000002459 0.000001243 36 1 0.000000624 -0.000000185 0.000000156 37 1 -0.000000639 -0.000000381 -0.000000477 38 1 0.000000426 -0.000000607 -0.000000191 39 1 0.000001582 -0.000000735 0.000000215 40 1 0.000003279 -0.000000420 0.000001075 41 1 0.000002096 -0.000000286 0.000000679 42 1 -0.000000076 -0.000000979 -0.000000604 43 1 -0.000000855 -0.000001248 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003745 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000023 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 65 DE= -6.82D-12 DEPred=-5.52D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00526 0.00618 0.00963 Eigenvalues --- 0.01161 0.01337 0.01503 0.01619 0.01841 Eigenvalues --- 0.01872 0.01892 0.01966 0.02089 0.02119 Eigenvalues --- 0.02125 0.02148 0.02183 0.02188 0.02211 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02284 Eigenvalues --- 0.02297 0.02411 0.02485 0.02501 0.02513 Eigenvalues --- 0.02709 0.03629 0.04708 0.05402 0.05504 Eigenvalues --- 0.05815 0.06302 0.06479 0.07266 0.07494 Eigenvalues --- 0.07912 0.08343 0.09112 0.11793 0.12720 Eigenvalues --- 0.14223 0.15757 0.15867 0.15968 0.15994 Eigenvalues --- 0.16005 0.16009 0.16026 0.16043 0.16104 Eigenvalues --- 0.16154 0.16728 0.19802 0.21890 0.22136 Eigenvalues --- 0.22941 0.22991 0.23365 0.23666 0.23763 Eigenvalues --- 0.23904 0.24256 0.24491 0.24904 0.24992 Eigenvalues --- 0.25088 0.25521 0.25869 0.26257 0.26688 Eigenvalues --- 0.28412 0.29245 0.32964 0.33818 0.34745 Eigenvalues --- 0.34938 0.35493 0.35629 0.35748 0.35833 Eigenvalues --- 0.35877 0.35924 0.35953 0.36124 0.36311 Eigenvalues --- 0.36344 0.36426 0.36634 0.38599 0.40576 Eigenvalues --- 0.41440 0.41583 0.42166 0.42735 0.42980 Eigenvalues --- 0.43858 0.45067 0.45757 0.46298 0.46392 Eigenvalues --- 0.46981 0.47161 0.47360 0.47918 0.49386 Eigenvalues --- 0.50744 0.52366 0.52488 0.52916 0.53423 Eigenvalues --- 0.54107 0.54865 0.56257 0.57128 0.58131 Eigenvalues --- 0.60546 0.67143 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.89414762D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08491667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00004 0.00004 -3.08649 D80 0.05611 0.00000 0.00000 0.00004 0.00004 0.05615 D81 0.06566 0.00000 0.00000 0.00004 0.00004 0.06570 D82 -3.07489 0.00000 0.00000 0.00004 0.00004 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.397528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234288 5.342315 7.762456 2 9 0 -0.198557 7.362764 1.421509 3 9 0 2.998697 10.100562 4.847682 4 8 0 2.761357 5.897940 5.089915 5 1 0 1.817849 5.707480 5.021246 6 7 0 4.873585 6.227589 1.527514 7 7 0 4.819756 8.234191 2.561553 8 7 0 4.705049 7.231184 3.459934 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137022 9.173423 15.922661 11 6 0 4.921964 7.579981 1.423058 12 6 0 4.727325 6.046975 2.824486 13 6 0 4.442722 7.513013 4.846437 14 6 0 2.948303 7.290979 5.173659 15 6 0 2.060760 8.056274 4.149314 16 6 0 1.277396 7.345465 3.241147 17 6 0 0.552540 8.055234 2.301447 18 6 0 0.533911 9.447146 2.278526 19 6 0 1.343435 10.150896 3.152191 20 6 0 2.099725 9.442024 4.040771 21 6 0 2.594255 7.819432 6.500905 22 6 0 2.235029 7.103525 7.621653 23 6 0 1.793049 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749056 25 6 0 1.277556 7.323458 11.083199 26 6 0 1.080189 6.438975 12.146546 27 6 0 0.716275 6.910698 13.393882 28 6 0 0.545616 8.283464 13.591492 29 6 0 0.742681 9.176964 12.534280 30 6 0 1.106016 8.695198 11.291786 31 6 0 0.168959 8.774643 14.878385 32 1 0 5.042455 8.095777 0.484973 33 1 0 4.637770 5.109132 3.344175 34 1 0 1.259816 6.266853 3.208676 35 1 0 -0.156491 9.934291 1.596485 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641120 4.627631 9.985837 38 1 0 1.212681 5.375380 12.012449 39 1 0 0.565167 6.224207 14.213591 40 1 0 0.609917 10.237105 12.692011 41 1 0 1.260009 9.375408 10.467596 42 1 0 4.721546 8.543473 5.030355 43 1 0 5.030324 6.848472 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828184 5.198700 5.434946 4.154621 4.670567 7 N 6.488219 5.219440 3.467850 4.010946 4.630960 8 N 5.308878 5.312047 3.615357 2.865714 3.618741 9 N 2.597881 7.648360 4.716748 4.190186 4.250632 10 N 9.321452 14.613887 11.547618 11.682371 11.604962 11 C 7.240077 5.125127 4.666941 4.576388 5.107714 12 C 5.576319 5.288096 4.849025 3.003233 3.661428 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517161 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809233 18 C 7.057932 2.369734 3.619763 5.046016 4.812079 19 C 6.720909 3.625835 2.370046 4.883944 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665683 4.154555 2.853095 2.980788 23 C 1.678652 8.406940 6.564643 4.410237 4.357932 24 C 2.556950 8.548095 6.033687 4.880512 4.865580 25 C 3.983415 9.773879 7.039623 6.336657 6.296870 26 C 4.664209 10.840433 8.388164 7.274275 7.200634 27 C 6.039631 12.015781 9.403308 8.611847 8.530078 28 C 6.743859 12.227427 9.261407 9.103683 9.038993 29 C 6.300772 11.299157 8.063897 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535730 10.506211 10.526637 10.454162 32 H 8.272190 5.374255 5.218174 5.589221 6.056386 33 H 5.035108 5.671469 5.464565 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051166 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181018 3.367648 3.650546 37 H 2.409573 9.176768 7.628670 5.180605 5.083746 38 H 4.371180 10.867810 8.766474 7.112872 7.025200 39 H 6.721669 12.865339 10.424415 9.389950 9.291686 40 H 7.134288 11.659318 8.201122 9.013818 8.989841 41 H 4.953064 9.381356 5.927251 6.577711 6.589962 42 H 4.888583 6.214922 2.329400 3.293134 4.058865 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787241 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348892 2.454911 3.765854 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028715 16 C 4.137482 3.714834 3.436529 5.573325 12.890416 17 C 4.755069 4.278879 4.389132 6.613787 13.684419 18 C 5.455486 4.463163 4.868737 6.853722 13.663363 19 C 5.522125 4.013404 4.463168 6.145723 12.893104 20 C 4.933898 3.323479 3.465963 5.035400 12.093573 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939845 6.815459 2.298286 7.751773 24 C 8.848850 7.973024 6.998008 1.333935 6.838069 25 C 10.268566 9.273352 8.358851 2.431347 5.370643 26 C 11.278225 10.444100 9.445868 3.705409 4.818492 27 C 12.592082 11.658882 10.709638 4.844330 3.498967 28 C 12.980658 11.829211 11.002574 5.044321 2.586962 29 C 12.120729 10.815112 10.091094 4.204593 3.500717 30 C 10.752892 9.498493 8.742670 2.823515 4.818594 31 C 14.382862 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608443 14.054730 34 H 3.985872 4.118538 3.586460 5.779740 13.116582 35 H 6.248685 5.346469 5.866327 7.783448 14.346380 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844828 7.665087 3.329980 7.685825 38 H 11.138327 10.512051 9.422640 4.060436 5.615745 39 H 13.397724 12.566286 11.566925 5.803696 3.480211 40 H 12.605597 11.151708 10.537405 4.841585 3.482304 41 H 10.143557 8.745266 8.097735 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620974 11.884096 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709675 3.553071 2.555290 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426228 5.061011 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852410 2.428219 20 C 4.276057 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422951 22 C 6.772680 5.508234 3.569792 2.556672 3.604890 23 C 8.793826 7.197690 5.618530 4.709740 5.822224 24 C 8.972150 7.615484 5.676484 4.774008 5.742965 25 C 10.327915 9.040832 6.996528 6.141262 7.016351 26 C 11.447895 10.017787 8.108747 7.268900 8.217839 27 C 12.705762 11.337842 9.343876 8.526349 9.411802 28 C 12.950602 11.765075 9.605052 8.810098 9.565668 29 C 11.978148 10.952366 8.692639 7.912045 8.561597 30 C 10.639406 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172522 10.977101 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280662 3.495650 3.790259 2.785854 2.174474 35 H 5.600318 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926168 6.525936 5.653247 6.782086 38 H 11.434782 9.860143 8.145819 7.311015 8.350767 39 H 13.580041 12.127105 10.219591 9.409447 10.338420 40 H 12.354892 11.483827 9.146809 8.406742 8.935247 41 H 9.921549 9.028725 6.722767 5.934723 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149945 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490482 5.660486 6.077447 5.482472 4.278971 23 C 6.425018 7.621333 8.215995 7.780282 6.638339 24 C 6.538246 7.625973 7.990118 7.385091 6.286146 25 C 7.842083 8.841962 9.087646 8.420192 7.400004 26 C 8.953588 9.990829 10.330794 9.733759 8.704098 27 C 10.177520 11.152528 11.402542 10.760318 9.787861 28 C 10.418493 11.292353 11.372664 10.634981 9.745449 29 C 9.486972 10.295888 10.261436 9.451617 8.605320 30 C 8.164799 9.030066 9.062648 8.272148 7.356795 31 C 11.776947 12.603334 12.623069 11.864952 11.028468 32 H 4.726006 4.843610 5.036864 5.002031 4.807884 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280781 8.484298 9.157307 8.791688 7.663713 38 H 8.990059 10.095591 10.573044 10.066122 8.992891 39 H 11.052557 12.052053 12.362608 11.763467 10.779400 40 H 9.905854 10.617329 10.443681 9.568367 8.814513 41 H 7.506166 8.302370 8.221509 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722773 34 H 3.876854 4.596240 6.235721 6.578193 7.945113 35 H 6.007709 7.073560 9.162077 8.905100 9.943373 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185406 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057964 5.875226 7.070108 43 H 2.815467 3.532837 5.242859 5.441811 6.763530 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427261 13.666023 13.857764 12.839113 11.517034 33 H 9.586793 10.937110 11.481708 10.778544 9.407321 34 H 8.941331 10.219999 10.600927 9.782794 8.441397 35 H 11.182593 12.209931 12.128412 11.000792 9.855361 36 H 6.235417 7.305456 7.293828 6.206006 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266109 9.415770 9.528854 8.517134 7.231916 43 H 7.762887 9.016750 9.382266 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901327 4.154378 0.000000 34 H 11.985869 5.007183 3.573410 0.000000 35 H 13.336400 5.625357 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510846 5.826382 37 H 6.580424 10.670686 7.302289 6.983004 10.088274 38 H 4.567048 12.447909 9.324221 8.848918 11.452100 39 H 2.665268 14.561038 11.660775 11.026899 13.171062 40 H 2.667109 13.162236 11.397445 10.301403 11.126085 41 H 4.583271 10.751609 8.964011 7.896520 9.000857 42 H 10.851874 4.578636 3.826868 4.526045 6.125445 43 H 10.758288 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586538 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530072 6.312919 4.945856 4.291917 0.000000 41 H 4.103252 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431997 10.343418 8.858604 43 H 3.373228 6.062514 7.711332 9.831900 9.115274 41 42 43 41 H 0.000000 42 H 6.499072 0.000000 43 H 6.746329 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995725707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643783295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2957 2928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2492. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2870 2701. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000930 -0.000000246 -0.000000529 2 9 -0.000001858 0.000002504 0.000000710 3 9 0.000000720 -0.000000025 0.000000291 4 8 -0.000001483 0.000000059 -0.000000586 5 1 -0.000001657 0.000000594 -0.000000296 6 7 -0.000002459 -0.000000294 -0.000001174 7 7 -0.000000985 -0.000000477 -0.000000692 8 7 -0.000001334 -0.000000626 -0.000000929 9 7 0.000000673 -0.000000230 0.000000096 10 7 0.000003736 -0.000000726 0.000001063 11 6 -0.000001780 -0.000000317 -0.000000856 12 6 -0.000002099 -0.000000502 -0.000001143 13 6 -0.000000726 -0.000000793 -0.000000749 14 6 -0.000000697 0.000000004 -0.000000344 15 6 -0.000000620 0.000000637 0.000000148 16 6 -0.000001289 0.000001296 0.000000236 17 6 -0.000001210 0.000001931 0.000000612 18 6 -0.000000434 0.000001944 0.000000962 19 6 0.000000161 0.000001152 0.000000774 20 6 0.000000095 0.000000703 0.000000436 21 6 0.000000004 -0.000000113 -0.000000153 22 6 -0.000000083 -0.000000223 -0.000000073 23 6 -0.000000356 -0.000000359 -0.000000352 24 6 0.000000518 -0.000000361 0.000000046 25 6 0.000001166 -0.000000417 0.000000206 26 6 0.000001033 -0.000000561 0.000000108 27 6 0.000001676 -0.000000632 0.000000306 28 6 0.000002508 -0.000000588 0.000000667 29 6 0.000002672 -0.000000461 0.000000806 30 6 0.000001997 -0.000000385 0.000000570 31 6 0.000003174 -0.000000653 0.000000921 32 1 -0.000001768 -0.000000163 -0.000000803 33 1 -0.000002490 -0.000000575 -0.000001331 34 1 -0.000001899 0.000001295 -0.000000002 35 1 -0.000000403 0.000002425 0.000001266 36 1 0.000000612 -0.000000153 0.000000153 37 1 -0.000000646 -0.000000401 -0.000000483 38 1 0.000000405 -0.000000604 -0.000000179 39 1 0.000001573 -0.000000733 0.000000209 40 1 0.000003289 -0.000000413 0.000001078 41 1 0.000002118 -0.000000283 0.000000680 42 1 -0.000000075 -0.000000972 -0.000000603 43 1 -0.000000849 -0.000001258 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001133 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 0.000000019 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 66 DE= -1.27D-11 DEPred=-4.40D-12 R= 2.90D+00 Trust test= 2.90D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00359 0.00516 0.00616 0.00954 Eigenvalues --- 0.01157 0.01335 0.01503 0.01618 0.01841 Eigenvalues --- 0.01871 0.01894 0.01965 0.02092 0.02119 Eigenvalues --- 0.02125 0.02150 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02289 Eigenvalues --- 0.02300 0.02419 0.02485 0.02501 0.02514 Eigenvalues --- 0.02710 0.03629 0.04712 0.05411 0.05501 Eigenvalues --- 0.05829 0.06303 0.06444 0.07269 0.07452 Eigenvalues --- 0.07914 0.08343 0.09113 0.11791 0.12720 Eigenvalues --- 0.14215 0.15752 0.15853 0.15970 0.15994 Eigenvalues --- 0.16004 0.16009 0.16025 0.16047 0.16103 Eigenvalues --- 0.16148 0.16730 0.19835 0.21898 0.22143 Eigenvalues --- 0.22942 0.22992 0.23379 0.23653 0.23755 Eigenvalues --- 0.23892 0.24245 0.24480 0.24911 0.24991 Eigenvalues --- 0.25064 0.25532 0.25870 0.26258 0.26704 Eigenvalues --- 0.28447 0.29260 0.32953 0.33754 0.34737 Eigenvalues --- 0.34942 0.35480 0.35569 0.35738 0.35833 Eigenvalues --- 0.35877 0.35923 0.35954 0.36124 0.36310 Eigenvalues --- 0.36339 0.36415 0.36635 0.38406 0.40573 Eigenvalues --- 0.41424 0.41584 0.42170 0.42783 0.42983 Eigenvalues --- 0.43853 0.45052 0.45770 0.46294 0.46396 Eigenvalues --- 0.46973 0.47162 0.47354 0.47891 0.49367 Eigenvalues --- 0.50754 0.52378 0.52489 0.52910 0.53464 Eigenvalues --- 0.54012 0.54836 0.56220 0.57122 0.58139 Eigenvalues --- 0.60566 0.67148 1.28901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.64200818D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11868189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 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0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00004 -0.00004 -3.08653 D80 0.05615 -0.00000 0.00000 -0.00004 -0.00004 0.05611 D81 0.06570 -0.00000 0.00000 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0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.228103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234303 5.342314 7.762459 2 9 0 -0.198563 7.362745 1.421519 3 9 0 2.998688 10.100562 4.847680 4 8 0 2.761369 5.897940 5.089916 5 1 0 1.817863 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527510 7 7 0 4.819748 8.234200 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921957 7.579991 1.423054 12 6 0 4.727332 6.046984 2.824482 13 6 0 4.442726 7.513022 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345456 3.241152 17 6 0 0.552534 8.055220 2.301454 18 6 0 0.533897 9.447132 2.278532 19 6 0 1.343420 10.150886 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235037 7.103524 7.621654 23 6 0 1.793062 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080146 6.438972 12.146535 27 6 0 0.716229 6.910696 13.393870 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742721 9.176968 12.534288 30 6 0 1.106059 8.695201 11.291795 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042442 8.095787 0.484968 33 1 0 4.637785 5.109141 3.344172 34 1 0 1.259821 6.266843 3.208683 35 1 0 -0.156510 9.934273 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641138 4.627630 9.985839 38 1 0 1.212603 5.375374 12.012431 39 1 0 0.565086 6.224203 14.213570 40 1 0 0.609991 10.237112 12.692026 41 1 0 1.260087 9.375414 10.467613 42 1 0 4.721545 8.543482 5.030351 43 1 0 5.030333 6.848483 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250629 10 N 9.321453 14.613875 11.547616 11.682371 11.604959 11 C 7.240079 5.125127 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357928 24 C 2.556950 8.548087 6.033688 4.880513 4.865577 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840407 8.388166 7.274276 7.200624 27 C 6.039632 12.015756 9.403310 8.611847 8.530069 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299162 8.063893 8.381267 8.345001 30 C 4.997099 10.044891 6.861757 7.002002 6.982328 31 C 8.165961 13.535718 10.506209 10.526637 10.454159 32 H 8.272191 5.374255 5.218171 5.589220 6.056386 33 H 5.035112 5.671471 5.464564 2.681560 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409572 9.176761 7.628671 5.180605 5.083742 38 H 4.371181 10.867771 8.766480 7.112873 7.025185 39 H 6.721670 12.865303 10.424418 9.389950 9.291673 40 H 7.134289 11.659335 8.201115 9.013818 8.989848 41 H 4.953064 9.381381 5.927244 6.577712 6.589973 42 H 4.888585 6.214923 2.329400 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854520 4.632710 12.028710 16 C 4.137482 3.714834 3.436529 5.573321 12.890409 17 C 4.755070 4.278879 4.389132 6.613782 13.684408 18 C 5.455486 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815463 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445880 3.705410 4.818492 27 C 12.592090 11.658890 10.709649 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815105 10.091088 4.204591 3.500717 30 C 10.752888 9.498485 8.742664 2.823513 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985873 4.118539 3.586461 5.779736 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195214 8.844829 7.665089 3.329981 7.685829 38 H 11.138342 10.512068 9.422660 4.060439 5.615744 39 H 13.397735 12.566298 11.566941 5.803697 3.480211 40 H 12.605589 11.151695 10.537393 4.841583 3.482304 41 H 10.143547 8.745251 8.097720 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620979 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709677 3.553072 2.555289 1.394158 17 C 4.482108 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733429 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197694 5.618534 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016347 26 C 11.447903 10.017798 8.108761 7.268902 8.217831 27 C 12.705768 11.337852 9.343888 8.526350 9.411794 28 C 12.950602 11.765079 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912042 8.561597 30 C 10.639400 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600317 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434796 9.860161 8.145843 7.311020 8.350757 39 H 13.580052 12.127119 10.219609 9.409450 10.338409 40 H 12.354881 11.483819 9.146795 8.406739 8.935250 41 H 9.921537 9.028714 6.722749 5.934719 6.504005 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953573 9.990808 10.330774 9.733745 8.704091 27 C 10.177505 11.152507 11.402521 10.760304 9.787853 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486975 10.295892 10.261439 9.451617 8.605318 30 C 8.164804 9.030072 9.062653 8.272151 7.356795 31 C 11.776940 12.603324 12.623058 11.864943 11.028463 32 H 4.726005 4.843609 5.036863 5.002028 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157301 8.791685 7.663711 38 H 8.990036 10.095560 10.573015 10.066104 8.992882 39 H 11.052536 12.052024 12.362580 11.763448 10.779390 40 H 9.905863 10.617341 10.443693 9.568373 8.814514 41 H 7.506181 8.302390 8.221529 7.356879 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.296000 6.678930 7.273647 8.722778 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057968 5.875230 7.070111 43 H 2.815468 3.532840 5.242865 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857764 12.839107 11.517028 33 H 9.586805 10.937121 11.481713 10.778542 9.407318 34 H 8.941314 10.219983 10.600921 9.782797 8.441402 35 H 11.182568 12.209905 12.128399 11.000795 9.855367 36 H 6.235420 7.305457 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266125 9.415785 9.528857 8.517125 7.231905 43 H 7.762909 9.016770 9.382272 8.580189 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336386 5.625355 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302293 6.982999 10.088267 38 H 4.567048 12.447921 9.324241 8.848894 11.452065 39 H 2.665268 14.561047 11.660791 11.026877 13.171027 40 H 2.667109 13.162225 11.397438 10.301413 11.126099 41 H 4.583271 10.751598 8.964002 7.896535 9.000879 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027068 8.432024 10.343439 8.858585 43 H 3.373228 6.062519 7.711367 9.831928 9.115257 41 42 43 41 H 0.000000 42 H 6.499048 0.000000 43 H 6.746304 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996765824 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644823405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000037 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3050 2903. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000201 -0.000000526 2 9 -0.000001869 0.000002497 0.000000697 3 9 0.000000691 -0.000000036 0.000000259 4 8 -0.000001470 0.000000055 -0.000000553 5 1 -0.000001643 0.000000613 -0.000000308 6 7 -0.000002443 -0.000000297 -0.000001201 7 7 -0.000001035 -0.000000474 -0.000000697 8 7 -0.000001292 -0.000000656 -0.000000929 9 7 0.000000662 -0.000000244 0.000000107 10 7 0.000003744 -0.000000725 0.000001076 11 6 -0.000001750 -0.000000313 -0.000000865 12 6 -0.000002150 -0.000000483 -0.000001099 13 6 -0.000000703 -0.000000785 -0.000000695 14 6 -0.000000747 -0.000000076 -0.000000287 15 6 -0.000000623 0.000000697 0.000000134 16 6 -0.000001331 0.000001278 0.000000184 17 6 -0.000001190 0.000001898 0.000000637 18 6 -0.000000452 0.000001906 0.000000928 19 6 0.000000211 0.000001200 0.000000840 20 6 0.000000134 0.000000736 0.000000441 21 6 0.000000022 -0.000000159 -0.000000141 22 6 -0.000000012 -0.000000218 -0.000000133 23 6 -0.000000366 -0.000000360 -0.000000340 24 6 0.000000467 -0.000000342 0.000000038 25 6 0.000001201 -0.000000421 0.000000216 26 6 0.000001038 -0.000000556 0.000000093 27 6 0.000001707 -0.000000614 0.000000307 28 6 0.000002522 -0.000000601 0.000000632 29 6 0.000002641 -0.000000464 0.000000811 30 6 0.000001995 -0.000000391 0.000000577 31 6 0.000003153 -0.000000647 0.000000916 32 1 -0.000001765 -0.000000164 -0.000000809 33 1 -0.000002495 -0.000000571 -0.000001332 34 1 -0.000001908 0.000001307 -0.000000008 35 1 -0.000000423 0.000002442 0.000001247 36 1 0.000000621 -0.000000161 0.000000160 37 1 -0.000000641 -0.000000394 -0.000000470 38 1 0.000000426 -0.000000611 -0.000000193 39 1 0.000001582 -0.000000735 0.000000215 40 1 0.000003280 -0.000000421 0.000001074 41 1 0.000002097 -0.000000285 0.000000677 42 1 -0.000000078 -0.000000973 -0.000000602 43 1 -0.000000853 -0.000001253 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001133 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 0.000000016 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 67 DE= 1.14D-11 DEPred=-4.23D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00526 0.00618 0.00959 Eigenvalues --- 0.01161 0.01336 0.01503 0.01619 0.01841 Eigenvalues --- 0.01875 0.01895 0.01966 0.02090 0.02119 Eigenvalues --- 0.02125 0.02148 0.02183 0.02188 0.02212 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02286 Eigenvalues --- 0.02299 0.02414 0.02485 0.02501 0.02514 Eigenvalues --- 0.02711 0.03629 0.04707 0.05404 0.05503 Eigenvalues --- 0.05821 0.06306 0.06477 0.07268 0.07487 Eigenvalues --- 0.07913 0.08343 0.09108 0.11794 0.12720 Eigenvalues --- 0.14222 0.15761 0.15865 0.15969 0.15994 Eigenvalues --- 0.16005 0.16009 0.16026 0.16044 0.16103 Eigenvalues --- 0.16145 0.16740 0.19811 0.21887 0.22135 Eigenvalues --- 0.22928 0.22990 0.23371 0.23662 0.23762 Eigenvalues --- 0.23912 0.24247 0.24492 0.24908 0.24990 Eigenvalues --- 0.25089 0.25527 0.25870 0.26264 0.26705 Eigenvalues --- 0.28423 0.29264 0.32945 0.33823 0.34739 Eigenvalues --- 0.34946 0.35492 0.35609 0.35743 0.35834 Eigenvalues --- 0.35877 0.35925 0.35954 0.36131 0.36311 Eigenvalues --- 0.36356 0.36428 0.36637 0.38594 0.40581 Eigenvalues --- 0.41435 0.41575 0.42170 0.42747 0.42983 Eigenvalues --- 0.43838 0.45080 0.45806 0.46297 0.46416 Eigenvalues --- 0.46967 0.47168 0.47358 0.47893 0.49362 Eigenvalues --- 0.50761 0.52365 0.52488 0.52928 0.53447 Eigenvalues --- 0.54045 0.54850 0.56237 0.57141 0.58189 Eigenvalues --- 0.60564 0.67157 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.01733206D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08317380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00004 0.00004 -3.08649 D80 0.05611 0.00000 0.00000 0.00004 0.00004 0.05614 D81 0.06566 0.00000 0.00000 0.00004 0.00004 0.06570 D82 -3.07489 0.00000 0.00000 0.00004 0.00004 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.638590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234288 5.342314 7.762456 2 9 0 -0.198558 7.362763 1.421510 3 9 0 2.998698 10.100561 4.847682 4 8 0 2.761358 5.897940 5.089915 5 1 0 1.817850 5.707480 5.021246 6 7 0 4.873585 6.227590 1.527514 7 7 0 4.819755 8.234191 2.561553 8 7 0 4.705049 7.231185 3.459934 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137023 9.173424 15.922661 11 6 0 4.921964 7.579982 1.423058 12 6 0 4.727325 6.046975 2.824485 13 6 0 4.442723 7.513013 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056274 4.149315 16 6 0 1.277396 7.345465 3.241147 17 6 0 0.552540 8.055234 2.301448 18 6 0 0.533910 9.447146 2.278527 19 6 0 1.343435 10.150895 3.152191 20 6 0 2.099725 9.442024 4.040771 21 6 0 2.594255 7.819432 6.500905 22 6 0 2.235030 7.103525 7.621653 23 6 0 1.793050 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080187 6.438975 12.146545 27 6 0 0.716273 6.910698 13.393881 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742682 9.176964 12.534281 30 6 0 1.106018 8.695198 11.291787 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042455 8.095778 0.484973 33 1 0 4.637771 5.109132 3.344174 34 1 0 1.259816 6.266853 3.208677 35 1 0 -0.156492 9.934291 1.596487 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641121 4.627631 9.985837 38 1 0 1.212677 5.375380 12.012448 39 1 0 0.565163 6.224207 14.213590 40 1 0 0.609920 10.237105 12.692012 41 1 0 1.260013 9.375408 10.467596 42 1 0 4.721546 8.543473 5.030355 43 1 0 5.030325 6.848472 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198700 5.434945 4.154621 4.670567 7 N 6.488219 5.219440 3.467849 4.010946 4.630961 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613886 11.547618 11.682371 11.604962 11 C 7.240078 5.125128 4.666940 4.576388 5.107714 12 C 5.576319 5.288096 4.849025 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406939 6.564644 4.410237 4.357931 24 C 2.556950 8.548094 6.033688 4.880512 4.865580 25 C 3.983415 9.773877 7.039624 6.336657 6.296869 26 C 4.664210 10.840431 8.388164 7.274276 7.200633 27 C 6.039631 12.015779 9.403309 8.611847 8.530077 28 C 6.743859 12.227425 9.261407 9.103683 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044882 6.861761 7.002001 6.982323 31 C 8.165960 13.535728 10.506211 10.526637 10.454162 32 H 8.272190 5.374256 5.218173 5.589221 6.056387 33 H 5.035108 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176767 7.628671 5.180605 5.083745 38 H 4.371180 10.867808 8.766475 7.112872 7.025200 39 H 6.721669 12.865337 10.424416 9.389950 9.291685 40 H 7.134288 11.659317 8.201122 9.013818 8.989841 41 H 4.953064 9.381356 5.927251 6.577711 6.589962 42 H 4.888583 6.214923 2.329400 3.293134 4.058866 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028714 16 C 4.137482 3.714834 3.436529 5.573324 12.890415 17 C 4.755069 4.278880 4.389132 6.613786 13.684418 18 C 5.455486 4.463164 4.868737 6.853722 13.663362 19 C 5.522124 4.013404 4.463167 6.145722 12.893103 20 C 4.933898 3.323479 3.465962 5.035400 12.093572 21 C 5.697712 4.543498 3.748198 2.371040 9.902660 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939846 6.815460 2.298286 7.751773 24 C 8.848850 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278226 10.444101 9.445869 3.705409 4.818492 27 C 12.592083 11.658883 10.709639 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815112 10.091094 4.204593 3.500717 30 C 10.752892 9.498492 8.742670 2.823515 4.818594 31 C 14.382862 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779740 13.116581 35 H 6.248685 5.346469 5.866328 7.783447 14.346378 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844828 7.665087 3.329981 7.685825 38 H 11.138328 10.512052 9.422642 4.060437 5.615745 39 H 13.397725 12.566286 11.566926 5.803696 3.480211 40 H 12.605596 11.151707 10.537405 4.841585 3.482304 41 H 10.143556 8.745265 8.097734 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426228 5.061011 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615484 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016351 26 C 11.447896 10.017788 8.108748 7.268900 8.217839 27 C 12.705762 11.337843 9.343877 8.526349 9.411801 28 C 12.950602 11.765076 9.605052 8.810099 9.565667 29 C 11.978147 10.952367 8.692639 7.912044 8.561596 30 C 10.639406 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280663 3.495650 3.790260 2.785854 2.174474 35 H 5.600318 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525936 5.653247 6.782086 38 H 11.434783 9.860145 8.145821 7.311016 8.350767 39 H 13.580042 12.127106 10.219592 9.409448 10.338419 40 H 12.354891 11.483827 9.146808 8.406742 8.935247 41 H 9.921548 9.028724 6.722767 5.934723 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490482 5.660486 6.077446 5.482471 4.278971 23 C 6.425018 7.621332 8.215994 7.780281 6.638339 24 C 6.538245 7.625973 7.990118 7.385090 6.286145 25 C 7.842082 8.841961 9.087645 8.420191 7.400004 26 C 8.953587 9.990828 10.330793 9.733758 8.704098 27 C 10.177519 11.152526 11.402540 10.760317 9.787861 28 C 10.418492 11.292352 11.372662 10.634980 9.745449 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776946 12.603333 12.623068 11.864951 11.028468 32 H 4.726006 4.843610 5.036864 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280780 8.484297 9.157306 8.791688 7.663713 38 H 8.990058 10.095589 10.573042 10.066121 8.992890 39 H 11.052556 12.052051 12.362606 11.763466 10.779400 40 H 9.905854 10.617328 10.443681 9.568367 8.814512 41 H 7.506166 8.302370 8.221509 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876854 4.596239 6.235721 6.578192 7.945113 35 H 6.007708 7.073559 9.162077 8.905098 9.943372 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185407 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815467 3.532837 5.242860 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517034 33 H 9.586794 10.937111 11.481709 10.778545 9.407321 34 H 8.941329 10.219998 10.600926 9.782794 8.441396 35 H 11.182591 12.209928 12.128410 11.000791 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266110 9.415771 9.528855 8.517134 7.231915 43 H 7.762889 9.016752 9.382267 8.580197 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007184 3.573410 0.000000 35 H 13.336398 5.625357 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580425 10.670686 7.302290 6.983003 10.088273 38 H 4.567048 12.447910 9.324223 8.848917 11.452098 39 H 2.665268 14.561039 11.660777 11.026897 13.171059 40 H 2.667109 13.162235 11.397445 10.301403 11.126084 41 H 4.583271 10.751609 8.964011 7.896519 9.000856 42 H 10.851875 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530072 6.312920 4.945856 4.291917 0.000000 41 H 4.103252 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431999 10.343419 8.858603 43 H 3.373228 6.062515 7.711335 9.831902 9.115274 41 42 43 41 H 0.000000 42 H 6.499071 0.000000 43 H 6.746328 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995701101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643758690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000036 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3201 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1789. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 -0.000000232 -0.000000487 2 9 -0.000001869 0.000002491 0.000000695 3 9 0.000000749 0.000000002 0.000000318 4 8 -0.000001495 0.000000072 -0.000000583 5 1 -0.000001645 0.000000592 -0.000000298 6 7 -0.000002459 -0.000000291 -0.000001180 7 7 -0.000000991 -0.000000489 -0.000000690 8 7 -0.000001330 -0.000000627 -0.000000921 9 7 0.000000670 -0.000000271 0.000000107 10 7 0.000003735 -0.000000726 0.000001063 11 6 -0.000001773 -0.000000317 -0.000000867 12 6 -0.000002104 -0.000000495 -0.000001139 13 6 -0.000000720 -0.000000791 -0.000000739 14 6 -0.000000714 -0.000000004 -0.000000335 15 6 -0.000000590 0.000000598 0.000000180 16 6 -0.000001282 0.000001293 0.000000233 17 6 -0.000001217 0.000001911 0.000000617 18 6 -0.000000472 0.000001877 0.000000921 19 6 0.000000180 0.000001345 0.000000785 20 6 0.000000081 0.000000614 0.000000432 21 6 -0.000000012 -0.000000125 -0.000000096 22 6 -0.000000068 -0.000000205 -0.000000104 23 6 -0.000000346 -0.000000355 -0.000000385 24 6 0.000000524 -0.000000330 0.000000007 25 6 0.000001168 -0.000000423 0.000000207 26 6 0.000001036 -0.000000561 0.000000098 27 6 0.000001677 -0.000000631 0.000000310 28 6 0.000002508 -0.000000593 0.000000666 29 6 0.000002671 -0.000000458 0.000000803 30 6 0.000001998 -0.000000388 0.000000568 31 6 0.000003175 -0.000000653 0.000000921 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002490 -0.000000574 -0.000001331 34 1 -0.000001900 0.000001301 -0.000000000 35 1 -0.000000409 0.000002431 0.000001256 36 1 0.000000613 -0.000000176 0.000000148 37 1 -0.000000642 -0.000000388 -0.000000491 38 1 0.000000404 -0.000000599 -0.000000178 39 1 0.000001573 -0.000000732 0.000000208 40 1 0.000003289 -0.000000414 0.000001078 41 1 0.000002116 -0.000000286 0.000000684 42 1 -0.000000074 -0.000000979 -0.000000605 43 1 -0.000000852 -0.000001254 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003735 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 68 DE= -3.32D-11 DEPred=-3.64D-12 R= 9.12D+00 Trust test= 9.12D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00359 0.00517 0.00615 0.00954 Eigenvalues --- 0.01157 0.01334 0.01503 0.01619 0.01842 Eigenvalues --- 0.01871 0.01894 0.01965 0.02092 0.02119 Eigenvalues --- 0.02125 0.02149 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02289 Eigenvalues --- 0.02302 0.02421 0.02485 0.02501 0.02515 Eigenvalues --- 0.02712 0.03628 0.04713 0.05412 0.05502 Eigenvalues --- 0.05828 0.06309 0.06447 0.07270 0.07460 Eigenvalues --- 0.07913 0.08343 0.09113 0.11793 0.12720 Eigenvalues --- 0.14206 0.15751 0.15854 0.15970 0.15994 Eigenvalues --- 0.16004 0.16009 0.16025 0.16046 0.16103 Eigenvalues --- 0.16148 0.16746 0.19833 0.21894 0.22143 Eigenvalues --- 0.22938 0.22990 0.23384 0.23653 0.23756 Eigenvalues --- 0.23895 0.24249 0.24484 0.24910 0.24989 Eigenvalues --- 0.25067 0.25536 0.25871 0.26264 0.26728 Eigenvalues --- 0.28450 0.29278 0.32958 0.33759 0.34745 Eigenvalues --- 0.34944 0.35478 0.35571 0.35737 0.35834 Eigenvalues --- 0.35877 0.35922 0.35954 0.36125 0.36313 Eigenvalues --- 0.36345 0.36415 0.36636 0.38415 0.40576 Eigenvalues --- 0.41416 0.41582 0.42172 0.42801 0.42986 Eigenvalues --- 0.43843 0.45052 0.45786 0.46297 0.46391 Eigenvalues --- 0.46988 0.47165 0.47361 0.47880 0.49372 Eigenvalues --- 0.50756 0.52374 0.52489 0.52925 0.53459 Eigenvalues --- 0.53990 0.54840 0.56229 0.57136 0.58141 Eigenvalues --- 0.60567 0.67140 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.41803035D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11608332D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 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2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00004 -0.00004 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00004 -0.00004 0.05611 D81 0.06570 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-3.568059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234303 5.342314 7.762459 2 9 0 -0.198563 7.362746 1.421519 3 9 0 2.998688 10.100562 4.847680 4 8 0 2.761369 5.897940 5.089916 5 1 0 1.817862 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527510 7 7 0 4.819749 8.234200 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922656 11 6 0 4.921958 7.579991 1.423054 12 6 0 4.727331 6.046984 2.824482 13 6 0 4.442726 7.513021 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149317 16 6 0 1.277396 7.345456 3.241152 17 6 0 0.552534 8.055221 2.301454 18 6 0 0.533898 9.447133 2.278532 19 6 0 1.343421 10.150886 3.152193 20 6 0 2.099717 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235037 7.103524 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080148 6.438972 12.146535 27 6 0 0.716230 6.910696 13.393870 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742720 9.176968 12.534288 30 6 0 1.106057 8.695201 11.291795 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042443 8.095787 0.484968 33 1 0 4.637784 5.109140 3.344172 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156509 9.934274 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641138 4.627630 9.985839 38 1 0 1.212605 5.375374 12.012432 39 1 0 0.565088 6.224203 14.213571 40 1 0 0.609988 10.237112 12.692026 41 1 0 1.260084 9.375413 10.467612 42 1 0 4.721545 8.543482 5.030351 43 1 0 5.030332 6.848483 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613875 11.547616 11.682371 11.604959 11 C 7.240079 5.125127 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665679 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548087 6.033688 4.880513 4.865577 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840408 8.388166 7.274276 7.200624 27 C 6.039632 12.015756 9.403310 8.611847 8.530070 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299162 8.063893 8.381267 8.345001 30 C 4.997099 10.044891 6.861757 7.002002 6.982328 31 C 8.165961 13.535718 10.506209 10.526637 10.454159 32 H 8.272191 5.374256 5.218171 5.589220 6.056386 33 H 5.035112 5.671471 5.464564 2.681559 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409572 9.176761 7.628671 5.180605 5.083742 38 H 4.371181 10.867772 8.766479 7.112873 7.025186 39 H 6.721670 12.865304 10.424418 9.389950 9.291674 40 H 7.134289 11.659334 8.201116 9.013818 8.989847 41 H 4.953064 9.381380 5.927244 6.577712 6.589973 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632710 12.028710 16 C 4.137482 3.714834 3.436529 5.573321 12.890409 17 C 4.755070 4.278879 4.389132 6.613782 13.684408 18 C 5.455486 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592090 11.658890 10.709648 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815105 10.091089 4.204591 3.500717 30 C 10.752888 9.498485 8.742664 2.823513 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985873 4.118539 3.586461 5.779736 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195214 8.844829 7.665089 3.329981 7.685829 38 H 11.138341 10.512067 9.422660 4.060439 5.615745 39 H 13.397735 12.566298 11.566940 5.803697 3.480211 40 H 12.605589 11.151695 10.537394 4.841583 3.482304 41 H 10.143548 8.745251 8.097721 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618534 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447903 10.017798 8.108761 7.268902 8.217831 27 C 12.705768 11.337852 9.343888 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434796 9.860161 8.145842 7.311020 8.350757 39 H 13.580052 12.127119 10.219608 9.409450 10.338410 40 H 12.354882 11.483819 9.146795 8.406739 8.935250 41 H 9.921537 9.028714 6.722750 5.934719 6.504005 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953573 9.990809 10.330774 9.733746 8.704091 27 C 10.177505 11.152508 11.402521 10.760304 9.787853 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486975 10.295891 10.261439 9.451617 8.605318 30 C 8.164804 9.030072 9.062653 8.272151 7.356795 31 C 11.776940 12.603324 12.623058 11.864944 11.028463 32 H 4.726005 4.843610 5.036863 5.002029 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157301 8.791685 7.663711 38 H 8.990037 10.095561 10.573015 10.066104 8.992882 39 H 11.052537 12.052025 12.362581 11.763448 10.779391 40 H 9.905863 10.617341 10.443692 9.568373 8.814514 41 H 7.506181 8.302390 8.221528 7.356878 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.296000 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057968 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857764 12.839108 11.517028 33 H 9.586805 10.937121 11.481713 10.778542 9.407318 34 H 8.941315 10.219984 10.600921 9.782797 8.441402 35 H 11.182569 12.209906 12.128399 11.000795 9.855367 36 H 6.235420 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266125 9.415784 9.528857 8.517126 7.231905 43 H 7.762908 9.016769 9.382272 8.580189 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336386 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302293 6.982999 10.088267 38 H 4.567048 12.447920 9.324240 8.848895 11.452066 39 H 2.665268 14.561046 11.660791 11.026878 13.171028 40 H 2.667109 13.162226 11.397438 10.301413 11.126099 41 H 4.583271 10.751598 8.964002 7.896534 9.000879 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432023 10.343439 8.858586 43 H 3.373228 6.062518 7.711366 9.831927 9.115257 41 42 43 41 H 0.000000 42 H 6.499049 0.000000 43 H 6.746305 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996736612 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644794195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000034 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3314 2647. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000202 -0.000000531 2 9 -0.000001869 0.000002495 0.000000696 3 9 0.000000683 -0.000000036 0.000000253 4 8 -0.000001477 0.000000054 -0.000000553 5 1 -0.000001638 0.000000612 -0.000000306 6 7 -0.000002443 -0.000000298 -0.000001194 7 7 -0.000001034 -0.000000475 -0.000000697 8 7 -0.000001289 -0.000000653 -0.000000926 9 7 0.000000662 -0.000000245 0.000000104 10 7 0.000003742 -0.000000724 0.000001078 11 6 -0.000001752 -0.000000309 -0.000000867 12 6 -0.000002152 -0.000000488 -0.000001103 13 6 -0.000000699 -0.000000786 -0.000000702 14 6 -0.000000741 -0.000000071 -0.000000278 15 6 -0.000000628 0.000000699 0.000000127 16 6 -0.000001328 0.000001281 0.000000193 17 6 -0.000001192 0.000001892 0.000000635 18 6 -0.000000455 0.000001911 0.000000925 19 6 0.000000211 0.000001205 0.000000842 20 6 0.000000142 0.000000735 0.000000445 21 6 0.000000020 -0.000000157 -0.000000144 22 6 -0.000000016 -0.000000218 -0.000000132 23 6 -0.000000366 -0.000000355 -0.000000333 24 6 0.000000469 -0.000000347 0.000000035 25 6 0.000001200 -0.000000423 0.000000217 26 6 0.000001037 -0.000000556 0.000000096 27 6 0.000001706 -0.000000618 0.000000307 28 6 0.000002519 -0.000000597 0.000000637 29 6 0.000002642 -0.000000465 0.000000810 30 6 0.000001995 -0.000000388 0.000000581 31 6 0.000003158 -0.000000650 0.000000908 32 1 -0.000001765 -0.000000164 -0.000000809 33 1 -0.000002494 -0.000000570 -0.000001332 34 1 -0.000001908 0.000001306 -0.000000009 35 1 -0.000000420 0.000002442 0.000001249 36 1 0.000000622 -0.000000163 0.000000158 37 1 -0.000000641 -0.000000394 -0.000000471 38 1 0.000000425 -0.000000609 -0.000000192 39 1 0.000001582 -0.000000734 0.000000214 40 1 0.000003280 -0.000000421 0.000001074 41 1 0.000002098 -0.000000285 0.000000677 42 1 -0.000000078 -0.000000976 -0.000000602 43 1 -0.000000855 -0.000001252 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000015 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 18 19 20 21 22 23 24 69 DE= 5.00D-11 DEPred=-3.57D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00526 0.00618 0.00958 Eigenvalues --- 0.01161 0.01335 0.01503 0.01619 0.01842 Eigenvalues --- 0.01875 0.01895 0.01966 0.02090 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02212 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02287 Eigenvalues --- 0.02301 0.02416 0.02485 0.02501 0.02515 Eigenvalues --- 0.02714 0.03629 0.04708 0.05406 0.05504 Eigenvalues --- 0.05822 0.06309 0.06476 0.07269 0.07490 Eigenvalues --- 0.07913 0.08343 0.09108 0.11793 0.12720 Eigenvalues --- 0.14217 0.15760 0.15864 0.15969 0.15994 Eigenvalues --- 0.16005 0.16009 0.16026 0.16044 0.16104 Eigenvalues --- 0.16146 0.16750 0.19815 0.21885 0.22135 Eigenvalues --- 0.22927 0.22988 0.23378 0.23662 0.23763 Eigenvalues --- 0.23914 0.24251 0.24496 0.24907 0.24989 Eigenvalues --- 0.25090 0.25532 0.25871 0.26270 0.26728 Eigenvalues --- 0.28431 0.29282 0.32954 0.33825 0.34741 Eigenvalues --- 0.34947 0.35491 0.35608 0.35741 0.35835 Eigenvalues --- 0.35877 0.35924 0.35954 0.36131 0.36313 Eigenvalues --- 0.36359 0.36427 0.36637 0.38587 0.40584 Eigenvalues --- 0.41426 0.41580 0.42173 0.42766 0.42984 Eigenvalues --- 0.43832 0.45080 0.45812 0.46297 0.46412 Eigenvalues --- 0.46980 0.47172 0.47361 0.47890 0.49373 Eigenvalues --- 0.50771 0.52371 0.52488 0.52931 0.53451 Eigenvalues --- 0.54029 0.54836 0.56251 0.57155 0.58195 Eigenvalues --- 0.60569 0.67152 1.28907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.51401155D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08185148D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00004 0.00004 -3.08649 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06566 0.00000 0.00000 0.00004 0.00004 0.06570 D82 -3.07488 0.00000 0.00000 0.00004 0.00004 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.151757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234289 5.342314 7.762456 2 9 0 -0.198558 7.362762 1.421511 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761358 5.897940 5.089915 5 1 0 1.817851 5.707480 5.021247 6 7 0 4.873585 6.227591 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231185 3.459933 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137024 9.173424 15.922661 11 6 0 4.921964 7.579982 1.423058 12 6 0 4.727325 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056274 4.149315 16 6 0 1.277396 7.345465 3.241147 17 6 0 0.552539 8.055233 2.301449 18 6 0 0.533910 9.447145 2.278528 19 6 0 1.343434 10.150894 3.152191 20 6 0 2.099725 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235030 7.103525 7.621653 23 6 0 1.793050 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080185 6.438975 12.146545 27 6 0 0.716271 6.910698 13.393881 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742684 9.176964 12.534281 30 6 0 1.106019 8.695198 11.291787 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042454 8.095779 0.484973 33 1 0 4.637772 5.109133 3.344174 34 1 0 1.259816 6.266852 3.208678 35 1 0 -0.156493 9.934290 1.596487 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641121 4.627631 9.985837 38 1 0 1.212675 5.375380 12.012448 39 1 0 0.565160 6.224207 14.213589 40 1 0 0.609923 10.237106 12.692012 41 1 0 1.260015 9.375408 10.467597 42 1 0 4.721546 8.543473 5.030354 43 1 0 5.030325 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670567 7 N 6.488219 5.219440 3.467849 4.010946 4.630961 8 N 5.308879 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613885 11.547618 11.682371 11.604962 11 C 7.240078 5.125128 4.666939 4.576388 5.107714 12 C 5.576319 5.288096 4.849024 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406939 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865580 25 C 3.983415 9.773877 7.039624 6.336657 6.296869 26 C 4.664210 10.840430 8.388164 7.274276 7.200633 27 C 6.039631 12.015778 9.403309 8.611847 8.530077 28 C 6.743859 12.227425 9.261407 9.103683 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044882 6.861761 7.002001 6.982324 31 C 8.165960 13.535727 10.506211 10.526637 10.454162 32 H 8.272190 5.374256 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176767 7.628671 5.180605 5.083745 38 H 4.371180 10.867806 8.766475 7.112872 7.025199 39 H 6.721669 12.865335 10.424416 9.389950 9.291685 40 H 7.134288 11.659318 8.201122 9.013818 8.989841 41 H 4.953064 9.381357 5.927251 6.577711 6.589963 42 H 4.888583 6.214923 2.329400 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028714 16 C 4.137482 3.714834 3.436529 5.573324 12.890415 17 C 4.755070 4.278880 4.389132 6.613786 13.684417 18 C 5.455487 4.463164 4.868737 6.853721 13.663361 19 C 5.522124 4.013404 4.463167 6.145722 12.893102 20 C 4.933898 3.323479 3.465962 5.035400 12.093572 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848850 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278226 10.444101 9.445869 3.705409 4.818492 27 C 12.592084 11.658883 10.709639 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500717 30 C 10.752891 9.498492 8.742670 2.823515 4.818594 31 C 14.382863 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779740 13.116581 35 H 6.248685 5.346470 5.866328 7.783446 14.346377 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138329 10.512053 9.422643 4.060437 5.615745 39 H 13.397726 12.566287 11.566927 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745265 8.097734 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016350 26 C 11.447896 10.017789 8.108748 7.268900 8.217839 27 C 12.705762 11.337844 9.343877 8.526349 9.411801 28 C 12.950602 11.765076 9.605053 8.810099 9.565667 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639406 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280663 3.495650 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525937 5.653247 6.782085 38 H 11.434784 9.860145 8.145822 7.311016 8.350767 39 H 13.580043 12.127107 10.219592 9.409448 10.338419 40 H 12.354891 11.483827 9.146808 8.406742 8.935247 41 H 9.921547 9.028724 6.722766 5.934723 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972217 4.267805 2.988247 22 C 4.490481 5.660486 6.077446 5.482471 4.278971 23 C 6.425018 7.621332 8.215994 7.780281 6.638339 24 C 6.538245 7.625972 7.990117 7.385090 6.286145 25 C 7.842082 8.841961 9.087645 8.420191 7.400004 26 C 8.953587 9.990827 10.330792 9.733758 8.704098 27 C 10.177518 11.152525 11.402539 10.760316 9.787860 28 C 10.418492 11.292352 11.372662 10.634980 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776946 12.603333 12.623067 11.864951 11.028468 32 H 4.726006 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280780 8.484297 9.157306 8.791688 7.663713 38 H 8.990057 10.095588 10.573041 10.066120 8.992890 39 H 11.052555 12.052050 12.362605 11.763465 10.779399 40 H 9.905854 10.617329 10.443681 9.568367 8.814512 41 H 7.506167 8.302371 8.221510 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876854 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943371 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185407 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517034 33 H 9.586794 10.937111 11.481709 10.778545 9.407321 34 H 8.941329 10.219997 10.600926 9.782794 8.441396 35 H 11.182590 12.209927 12.128409 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266111 9.415772 9.528855 8.517134 7.231915 43 H 7.762889 9.016753 9.382267 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007184 3.573410 0.000000 35 H 13.336397 5.625357 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580425 10.670686 7.302290 6.983003 10.088272 38 H 4.567048 12.447910 9.324223 8.848916 11.452097 39 H 2.665268 14.561039 11.660778 11.026896 13.171058 40 H 2.667109 13.162235 11.397445 10.301403 11.126085 41 H 4.583271 10.751608 8.964011 7.896520 9.000857 42 H 10.851875 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103252 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432000 10.343420 8.858602 43 H 3.373228 6.062515 7.711336 9.831903 9.115273 41 42 43 41 H 0.000000 42 H 6.499070 0.000000 43 H 6.746327 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995686982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643744574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000033 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000945 -0.000000234 -0.000000491 2 9 -0.000001867 0.000002494 0.000000699 3 9 0.000000748 0.000000002 0.000000316 4 8 -0.000001495 0.000000072 -0.000000582 5 1 -0.000001644 0.000000594 -0.000000299 6 7 -0.000002459 -0.000000292 -0.000001175 7 7 -0.000000996 -0.000000491 -0.000000692 8 7 -0.000001326 -0.000000626 -0.000000914 9 7 0.000000669 -0.000000272 0.000000105 10 7 0.000003734 -0.000000726 0.000001064 11 6 -0.000001770 -0.000000315 -0.000000868 12 6 -0.000002107 -0.000000496 -0.000001146 13 6 -0.000000720 -0.000000792 -0.000000742 14 6 -0.000000715 -0.000000004 -0.000000332 15 6 -0.000000595 0.000000599 0.000000173 16 6 -0.000001283 0.000001298 0.000000233 17 6 -0.000001218 0.000001905 0.000000615 18 6 -0.000000474 0.000001874 0.000000918 19 6 0.000000181 0.000001347 0.000000786 20 6 0.000000085 0.000000612 0.000000438 21 6 -0.000000012 -0.000000128 -0.000000092 22 6 -0.000000066 -0.000000198 -0.000000105 23 6 -0.000000348 -0.000000351 -0.000000379 24 6 0.000000523 -0.000000333 0.000000004 25 6 0.000001169 -0.000000424 0.000000209 26 6 0.000001037 -0.000000560 0.000000096 27 6 0.000001678 -0.000000631 0.000000310 28 6 0.000002507 -0.000000591 0.000000668 29 6 0.000002670 -0.000000458 0.000000802 30 6 0.000001998 -0.000000388 0.000000568 31 6 0.000003176 -0.000000653 0.000000920 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002490 -0.000000573 -0.000001331 34 1 -0.000001899 0.000001302 -0.000000000 35 1 -0.000000409 0.000002432 0.000001255 36 1 0.000000613 -0.000000177 0.000000147 37 1 -0.000000642 -0.000000388 -0.000000491 38 1 0.000000405 -0.000000600 -0.000000179 39 1 0.000001573 -0.000000732 0.000000209 40 1 0.000003288 -0.000000414 0.000001078 41 1 0.000002116 -0.000000287 0.000000683 42 1 -0.000000074 -0.000000978 -0.000000605 43 1 -0.000000853 -0.000001254 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000014 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 70 DE= -8.64D-12 DEPred=-3.15D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00517 0.00615 0.00953 Eigenvalues --- 0.01158 0.01333 0.01503 0.01619 0.01842 Eigenvalues --- 0.01871 0.01894 0.01966 0.02093 0.02119 Eigenvalues --- 0.02125 0.02149 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02289 Eigenvalues --- 0.02303 0.02422 0.02485 0.02501 0.02516 Eigenvalues --- 0.02714 0.03628 0.04713 0.05413 0.05503 Eigenvalues --- 0.05828 0.06311 0.06447 0.07271 0.07464 Eigenvalues --- 0.07914 0.08343 0.09112 0.11790 0.12720 Eigenvalues --- 0.14203 0.15750 0.15854 0.15970 0.15995 Eigenvalues --- 0.16004 0.16009 0.16025 0.16046 0.16104 Eigenvalues --- 0.16148 0.16753 0.19837 0.21891 0.22141 Eigenvalues --- 0.22936 0.22989 0.23391 0.23652 0.23758 Eigenvalues --- 0.23897 0.24251 0.24488 0.24909 0.24989 Eigenvalues --- 0.25068 0.25540 0.25872 0.26271 0.26750 Eigenvalues --- 0.28458 0.29295 0.32966 0.33764 0.34746 Eigenvalues --- 0.34945 0.35476 0.35570 0.35736 0.35836 Eigenvalues --- 0.35877 0.35922 0.35954 0.36126 0.36314 Eigenvalues --- 0.36352 0.36415 0.36636 0.38419 0.40579 Eigenvalues --- 0.41409 0.41587 0.42175 0.42813 0.42988 Eigenvalues --- 0.43837 0.45056 0.45793 0.46296 0.46390 Eigenvalues --- 0.46995 0.47170 0.47362 0.47879 0.49381 Eigenvalues --- 0.50765 0.52379 0.52490 0.52931 0.53458 Eigenvalues --- 0.53985 0.54825 0.56237 0.57145 0.58154 Eigenvalues --- 0.60573 0.67138 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.82100540D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11352534D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00004 -0.00004 0.06566 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.107243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342314 7.762459 2 9 0 -0.198563 7.362746 1.421519 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761369 5.897940 5.089916 5 1 0 1.817862 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527510 7 7 0 4.819749 8.234200 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922656 11 6 0 4.921958 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824482 13 6 0 4.442726 7.513021 4.846433 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149317 16 6 0 1.277396 7.345456 3.241152 17 6 0 0.552534 8.055221 2.301454 18 6 0 0.533898 9.447133 2.278532 19 6 0 1.343421 10.150887 3.152193 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500906 22 6 0 2.235037 7.103524 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080149 6.438973 12.146535 27 6 0 0.716232 6.910696 13.393870 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742719 9.176968 12.534288 30 6 0 1.106056 8.695201 11.291795 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042444 8.095787 0.484968 33 1 0 4.637784 5.109140 3.344172 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156509 9.934274 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212607 5.375374 12.012432 39 1 0 0.565091 6.224203 14.213572 40 1 0 0.609986 10.237112 12.692025 41 1 0 1.260082 9.375413 10.467612 42 1 0 4.721545 8.543482 5.030351 43 1 0 5.030332 6.848483 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613875 11.547616 11.682371 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665679 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548087 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840408 8.388166 7.274276 7.200624 27 C 6.039632 12.015757 9.403310 8.611847 8.530070 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299162 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861757 7.002002 6.982327 31 C 8.165961 13.535718 10.506209 10.526637 10.454159 32 H 8.272191 5.374256 5.218171 5.589220 6.056386 33 H 5.035112 5.671471 5.464564 2.681559 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867773 8.766479 7.112873 7.025186 39 H 6.721670 12.865305 10.424418 9.389950 9.291674 40 H 7.134289 11.659333 8.201116 9.013818 8.989847 41 H 4.953064 9.381379 5.927244 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632710 12.028710 16 C 4.137482 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278879 4.389132 6.613782 13.684409 18 C 5.455486 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592090 11.658890 10.709648 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815105 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138341 10.512067 9.422659 4.060439 5.615745 39 H 13.397735 12.566298 11.566940 5.803697 3.480211 40 H 12.605589 11.151695 10.537394 4.841583 3.482304 41 H 10.143548 8.745252 8.097721 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447903 10.017798 8.108760 7.268902 8.217832 27 C 12.705768 11.337852 9.343887 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172525 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434795 9.860160 8.145842 7.311020 8.350757 39 H 13.580051 12.127119 10.219608 9.409450 10.338410 40 H 12.354882 11.483820 9.146796 8.406739 8.935250 41 H 9.921537 9.028715 6.722750 5.934720 6.504005 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953573 9.990809 10.330775 9.733746 8.704091 27 C 10.177505 11.152508 11.402522 10.760305 9.787854 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486975 10.295891 10.261438 9.451617 8.605318 30 C 8.164804 9.030071 9.062652 8.272150 7.356795 31 C 11.776940 12.603325 12.623058 11.864944 11.028463 32 H 4.726006 4.843610 5.036863 5.002029 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157301 8.791685 7.663711 38 H 8.990038 10.095562 10.573016 10.066105 8.992882 39 H 11.052537 12.052026 12.362581 11.763449 10.779391 40 H 9.905863 10.617340 10.443692 9.568373 8.814514 41 H 7.506180 8.302389 8.221527 7.356878 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857764 12.839108 11.517028 33 H 9.586804 10.937121 11.481713 10.778542 9.407318 34 H 8.941315 10.219984 10.600921 9.782797 8.441401 35 H 11.182569 12.209906 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266124 9.415784 9.528857 8.517126 7.231906 43 H 7.762907 9.016769 9.382272 8.580189 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336386 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447920 9.324239 8.848895 11.452067 39 H 2.665268 14.561046 11.660791 11.026878 13.171029 40 H 2.667109 13.162226 11.397439 10.301412 11.126098 41 H 4.583271 10.751599 8.964003 7.896534 9.000878 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432023 10.343438 8.858587 43 H 3.373228 6.062518 7.711365 9.831926 9.115258 41 42 43 41 H 0.000000 42 H 6.499049 0.000000 43 H 6.746306 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996702892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644760476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000032 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2712 1645. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000203 -0.000000530 2 9 -0.000001870 0.000002495 0.000000696 3 9 0.000000683 -0.000000033 0.000000254 4 8 -0.000001479 0.000000055 -0.000000553 5 1 -0.000001637 0.000000611 -0.000000306 6 7 -0.000002444 -0.000000298 -0.000001192 7 7 -0.000001034 -0.000000478 -0.000000698 8 7 -0.000001288 -0.000000650 -0.000000921 9 7 0.000000662 -0.000000248 0.000000104 10 7 0.000003741 -0.000000724 0.000001078 11 6 -0.000001751 -0.000000309 -0.000000869 12 6 -0.000002152 -0.000000490 -0.000001107 13 6 -0.000000698 -0.000000786 -0.000000706 14 6 -0.000000738 -0.000000069 -0.000000279 15 6 -0.000000628 0.000000697 0.000000127 16 6 -0.000001326 0.000001281 0.000000197 17 6 -0.000001194 0.000001891 0.000000632 18 6 -0.000000456 0.000001910 0.000000924 19 6 0.000000211 0.000001213 0.000000841 20 6 0.000000142 0.000000730 0.000000445 21 6 0.000000018 -0.000000157 -0.000000139 22 6 -0.000000017 -0.000000216 -0.000000132 23 6 -0.000000365 -0.000000353 -0.000000333 24 6 0.000000471 -0.000000348 0.000000031 25 6 0.000001199 -0.000000424 0.000000218 26 6 0.000001037 -0.000000556 0.000000097 27 6 0.000001705 -0.000000619 0.000000307 28 6 0.000002518 -0.000000595 0.000000640 29 6 0.000002643 -0.000000465 0.000000809 30 6 0.000001995 -0.000000388 0.000000581 31 6 0.000003160 -0.000000651 0.000000905 32 1 -0.000001765 -0.000000163 -0.000000808 33 1 -0.000002493 -0.000000570 -0.000001332 34 1 -0.000001907 0.000001306 -0.000000009 35 1 -0.000000419 0.000002441 0.000001250 36 1 0.000000622 -0.000000166 0.000000157 37 1 -0.000000641 -0.000000394 -0.000000472 38 1 0.000000424 -0.000000608 -0.000000191 39 1 0.000001582 -0.000000734 0.000000213 40 1 0.000003280 -0.000000422 0.000001074 41 1 0.000002099 -0.000000285 0.000000677 42 1 -0.000000078 -0.000000977 -0.000000603 43 1 -0.000000856 -0.000001251 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 71 DE= -4.18D-11 DEPred=-3.11D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00526 0.00618 0.00957 Eigenvalues --- 0.01161 0.01334 0.01503 0.01619 0.01842 Eigenvalues --- 0.01874 0.01895 0.01967 0.02090 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02257 0.02288 Eigenvalues --- 0.02302 0.02418 0.02485 0.02501 0.02515 Eigenvalues --- 0.02716 0.03629 0.04709 0.05408 0.05504 Eigenvalues --- 0.05822 0.06314 0.06475 0.07270 0.07492 Eigenvalues --- 0.07914 0.08343 0.09108 0.11790 0.12719 Eigenvalues --- 0.14213 0.15758 0.15863 0.15970 0.15994 Eigenvalues --- 0.16005 0.16009 0.16027 0.16044 0.16104 Eigenvalues --- 0.16147 0.16759 0.19817 0.21882 0.22133 Eigenvalues --- 0.22929 0.22987 0.23385 0.23661 0.23763 Eigenvalues --- 0.23914 0.24253 0.24498 0.24906 0.24989 Eigenvalues --- 0.25091 0.25536 0.25872 0.26277 0.26751 Eigenvalues --- 0.28438 0.29299 0.32961 0.33825 0.34743 Eigenvalues --- 0.34948 0.35490 0.35609 0.35740 0.35836 Eigenvalues --- 0.35877 0.35924 0.35954 0.36131 0.36314 Eigenvalues --- 0.36364 0.36426 0.36637 0.38581 0.40589 Eigenvalues --- 0.41418 0.41586 0.42176 0.42782 0.42986 Eigenvalues --- 0.43826 0.45078 0.45821 0.46297 0.46411 Eigenvalues --- 0.46990 0.47176 0.47364 0.47889 0.49385 Eigenvalues --- 0.50763 0.52374 0.52490 0.52938 0.53444 Eigenvalues --- 0.54042 0.54831 0.56259 0.57161 0.58199 Eigenvalues --- 0.60574 0.67149 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.06077660D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08120561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06566 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-2.771454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234289 5.342314 7.762456 2 9 0 -0.198559 7.362762 1.421511 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761358 5.897940 5.089915 5 1 0 1.817851 5.707480 5.021247 6 7 0 4.873585 6.227591 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231185 3.459933 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137024 9.173424 15.922660 11 6 0 4.921964 7.579983 1.423058 12 6 0 4.727326 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055233 2.301449 18 6 0 0.533909 9.447145 2.278528 19 6 0 1.343434 10.150894 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235030 7.103525 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080184 6.438975 12.146544 27 6 0 0.716270 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742685 9.176964 12.534281 30 6 0 1.106020 8.695198 11.291787 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042454 8.095779 0.484972 33 1 0 4.637772 5.109133 3.344174 34 1 0 1.259816 6.266852 3.208678 35 1 0 -0.156494 9.934290 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985837 38 1 0 1.212673 5.375380 12.012447 39 1 0 0.565158 6.224207 14.213589 40 1 0 0.609925 10.237106 12.692012 41 1 0 1.260018 9.375409 10.467597 42 1 0 4.721546 8.543473 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670567 7 N 6.488219 5.219441 3.467849 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613885 11.547618 11.682371 11.604962 11 C 7.240078 5.125128 4.666939 4.576388 5.107714 12 C 5.576320 5.288096 4.849024 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865580 25 C 3.983415 9.773877 7.039624 6.336657 6.296869 26 C 4.664210 10.840429 8.388164 7.274276 7.200632 27 C 6.039631 12.015777 9.403309 8.611847 8.530077 28 C 6.743859 12.227425 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044882 6.861761 7.002001 6.982324 31 C 8.165960 13.535727 10.506211 10.526637 10.454162 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176767 7.628671 5.180605 5.083745 38 H 4.371180 10.867805 8.766475 7.112872 7.025199 39 H 6.721669 12.865334 10.424416 9.389951 9.291684 40 H 7.134288 11.659318 8.201122 9.013818 8.989841 41 H 4.953064 9.381357 5.927251 6.577711 6.589963 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028714 16 C 4.137482 3.714834 3.436529 5.573324 12.890415 17 C 4.755070 4.278880 4.389132 6.613786 13.684417 18 C 5.455487 4.463164 4.868737 6.853721 13.663361 19 C 5.522124 4.013404 4.463168 6.145722 12.893102 20 C 4.933898 3.323479 3.465962 5.035400 12.093572 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500717 30 C 10.752891 9.498492 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346377 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138329 10.512053 9.422643 4.060437 5.615745 39 H 13.397726 12.566287 11.566927 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745264 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016350 26 C 11.447897 10.017789 8.108749 7.268900 8.217838 27 C 12.705763 11.337844 9.343877 8.526349 9.411801 28 C 12.950602 11.765076 9.605053 8.810099 9.565667 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639406 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280663 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525937 5.653247 6.782085 38 H 11.434784 9.860146 8.145822 7.311016 8.350766 39 H 13.580043 12.127107 10.219593 9.409448 10.338419 40 H 12.354891 11.483827 9.146807 8.406742 8.935247 41 H 9.921547 9.028724 6.722766 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972217 4.267805 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621332 8.215993 7.780281 6.638338 24 C 6.538245 7.625972 7.990117 7.385090 6.286145 25 C 7.842082 8.841961 9.087644 8.420190 7.400004 26 C 8.953586 9.990826 10.330791 9.733757 8.704097 27 C 10.177518 11.152525 11.402538 10.760316 9.787860 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776946 12.603332 12.623067 11.864950 11.028467 32 H 4.726007 4.843611 5.036865 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898858 2.685429 37 H 7.280780 8.484297 9.157306 8.791687 7.663713 38 H 8.990057 10.095587 10.573040 10.066120 8.992890 39 H 11.052554 12.052049 12.362604 11.763464 10.779399 40 H 9.905854 10.617329 10.443681 9.568367 8.814512 41 H 7.506167 8.302371 8.221510 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943371 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185407 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517033 33 H 9.586795 10.937112 11.481709 10.778544 9.407321 34 H 8.941328 10.219997 10.600926 9.782794 8.441397 35 H 11.182589 12.209926 12.128409 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266111 9.415772 9.528855 8.517133 7.231915 43 H 7.762890 9.016753 9.382267 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336396 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580425 10.670686 7.302291 6.983003 10.088272 38 H 4.567048 12.447910 9.324224 8.848915 11.452095 39 H 2.665268 14.561039 11.660778 11.026896 13.171057 40 H 2.667109 13.162235 11.397444 10.301403 11.126085 41 H 4.583271 10.751608 8.964011 7.896520 9.000857 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432000 10.343421 8.858602 43 H 3.373228 6.062515 7.711337 9.831903 9.115273 41 42 43 41 H 0.000000 42 H 6.499070 0.000000 43 H 6.746327 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995698391 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643755984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000031 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2536 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2572 1353. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000946 -0.000000235 -0.000000493 2 9 -0.000001866 0.000002495 0.000000700 3 9 0.000000746 0.000000002 0.000000314 4 8 -0.000001496 0.000000073 -0.000000580 5 1 -0.000001642 0.000000595 -0.000000299 6 7 -0.000002460 -0.000000293 -0.000001171 7 7 -0.000000999 -0.000000491 -0.000000694 8 7 -0.000001323 -0.000000626 -0.000000910 9 7 0.000000668 -0.000000271 0.000000105 10 7 0.000003734 -0.000000726 0.000001066 11 6 -0.000001768 -0.000000313 -0.000000869 12 6 -0.000002109 -0.000000498 -0.000001149 13 6 -0.000000718 -0.000000792 -0.000000744 14 6 -0.000000714 -0.000000007 -0.000000332 15 6 -0.000000598 0.000000604 0.000000169 16 6 -0.000001283 0.000001298 0.000000234 17 6 -0.000001218 0.000001904 0.000000615 18 6 -0.000000471 0.000001876 0.000000920 19 6 0.000000182 0.000001341 0.000000789 20 6 0.000000084 0.000000615 0.000000436 21 6 -0.000000012 -0.000000130 -0.000000091 22 6 -0.000000064 -0.000000196 -0.000000106 23 6 -0.000000349 -0.000000350 -0.000000375 24 6 0.000000521 -0.000000335 0.000000003 25 6 0.000001170 -0.000000426 0.000000211 26 6 0.000001037 -0.000000560 0.000000095 27 6 0.000001679 -0.000000632 0.000000310 28 6 0.000002506 -0.000000590 0.000000669 29 6 0.000002669 -0.000000458 0.000000801 30 6 0.000001998 -0.000000388 0.000000569 31 6 0.000003177 -0.000000654 0.000000918 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002489 -0.000000573 -0.000001330 34 1 -0.000001899 0.000001302 0.000000000 35 1 -0.000000408 0.000002431 0.000001255 36 1 0.000000614 -0.000000177 0.000000147 37 1 -0.000000641 -0.000000388 -0.000000491 38 1 0.000000406 -0.000000600 -0.000000179 39 1 0.000001574 -0.000000732 0.000000209 40 1 0.000003288 -0.000000415 0.000001078 41 1 0.000002115 -0.000000287 0.000000683 42 1 -0.000000074 -0.000000979 -0.000000605 43 1 -0.000000853 -0.000001254 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000013 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 72 DE= 9.09D-13 DEPred=-2.77D-12 R=-3.28D-01 Trust test=-3.28D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00517 0.00616 0.00953 Eigenvalues --- 0.01158 0.01332 0.01503 0.01619 0.01842 Eigenvalues --- 0.01871 0.01894 0.01966 0.02093 0.02119 Eigenvalues --- 0.02126 0.02149 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02290 Eigenvalues --- 0.02305 0.02424 0.02485 0.02501 0.02516 Eigenvalues --- 0.02716 0.03629 0.04714 0.05414 0.05503 Eigenvalues --- 0.05828 0.06316 0.06448 0.07272 0.07467 Eigenvalues --- 0.07914 0.08343 0.09111 0.11789 0.12719 Eigenvalues --- 0.14199 0.15749 0.15854 0.15971 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16046 0.16104 Eigenvalues --- 0.16149 0.16763 0.19838 0.21888 0.22140 Eigenvalues --- 0.22937 0.22988 0.23397 0.23652 0.23758 Eigenvalues --- 0.23898 0.24252 0.24491 0.24908 0.24989 Eigenvalues --- 0.25071 0.25545 0.25873 0.26277 0.26772 Eigenvalues --- 0.28464 0.29312 0.32971 0.33769 0.34747 Eigenvalues --- 0.34946 0.35474 0.35572 0.35736 0.35837 Eigenvalues --- 0.35877 0.35922 0.35954 0.36126 0.36315 Eigenvalues --- 0.36358 0.36416 0.36636 0.38423 0.40585 Eigenvalues --- 0.41403 0.41591 0.42178 0.42825 0.42990 Eigenvalues --- 0.43832 0.45055 0.45802 0.46294 0.46392 Eigenvalues --- 0.47003 0.47174 0.47366 0.47880 0.49392 Eigenvalues --- 0.50762 0.52382 0.52492 0.52936 0.53453 Eigenvalues --- 0.53994 0.54822 0.56250 0.57156 0.58162 Eigenvalues --- 0.60579 0.67137 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.31284240D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11135795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06566 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.740895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342314 7.762459 2 9 0 -0.198563 7.362747 1.421518 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817862 5.707476 5.021251 6 7 0 4.873586 6.227598 1.527510 7 7 0 4.819749 8.234199 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921958 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824482 13 6 0 4.442726 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149317 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533898 9.447133 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500906 22 6 0 2.235037 7.103524 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080150 6.438973 12.146536 27 6 0 0.716233 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742718 9.176968 12.534288 30 6 0 1.106055 8.695201 11.291795 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042444 8.095787 0.484968 33 1 0 4.637783 5.109140 3.344172 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156509 9.934275 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212609 5.375375 12.012432 39 1 0 0.565092 6.224203 14.213572 40 1 0 0.609984 10.237112 12.692025 41 1 0 1.260080 9.375413 10.467611 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613875 11.547616 11.682372 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665679 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840409 8.388166 7.274276 7.200625 27 C 6.039632 12.015757 9.403310 8.611847 8.530070 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861757 7.002002 6.982327 31 C 8.165961 13.535718 10.506209 10.526637 10.454160 32 H 8.272191 5.374256 5.218171 5.589220 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867774 8.766479 7.112873 7.025187 39 H 6.721670 12.865305 10.424418 9.389950 9.291674 40 H 7.134289 11.659333 8.201116 9.013818 8.989847 41 H 4.953064 9.381379 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632711 12.028710 16 C 4.137482 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278879 4.389132 6.613782 13.684409 18 C 5.455486 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592090 11.658889 10.709648 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138341 10.512066 9.422659 4.060439 5.615745 39 H 13.397735 12.566297 11.566939 5.803696 3.480211 40 H 12.605589 11.151696 10.537394 4.841583 3.482304 41 H 10.143548 8.745252 8.097721 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447903 10.017797 8.108760 7.268902 8.217832 27 C 12.705768 11.337852 9.343887 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434795 9.860160 8.145841 7.311020 8.350757 39 H 13.580051 12.127118 10.219607 9.409450 10.338410 40 H 12.354882 11.483820 9.146796 8.406739 8.935250 41 H 9.921538 9.028715 6.722750 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953574 9.990809 10.330775 9.733746 8.704092 27 C 10.177506 11.152508 11.402522 10.760305 9.787854 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486975 10.295891 10.261438 9.451617 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356795 31 C 11.776940 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036863 5.002029 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990038 10.095562 10.573017 10.066105 8.992882 39 H 11.052538 12.052026 12.362582 11.763449 10.779391 40 H 9.905862 10.617340 10.443691 9.568372 8.814513 41 H 7.506180 8.302388 8.221527 7.356877 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778542 9.407318 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182569 12.209907 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266124 9.415784 9.528857 8.517126 7.231906 43 H 7.762907 9.016768 9.382272 8.580190 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336387 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447920 9.324239 8.848896 11.452067 39 H 2.665268 14.561046 11.660790 11.026879 13.171029 40 H 2.667109 13.162226 11.397439 10.301412 11.126098 41 H 4.583271 10.751599 8.964003 7.896534 9.000877 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432022 10.343437 8.858587 43 H 3.373228 6.062518 7.711365 9.831925 9.115258 41 42 43 41 H 0.000000 42 H 6.499050 0.000000 43 H 6.746306 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996673246 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644730831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000030 -0.000017 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2398 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3436 1157. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000205 -0.000000529 2 9 -0.000001870 0.000002494 0.000000696 3 9 0.000000685 -0.000000031 0.000000256 4 8 -0.000001482 0.000000057 -0.000000553 5 1 -0.000001636 0.000000610 -0.000000306 6 7 -0.000002445 -0.000000298 -0.000001189 7 7 -0.000001035 -0.000000480 -0.000000698 8 7 -0.000001288 -0.000000649 -0.000000917 9 7 0.000000662 -0.000000250 0.000000105 10 7 0.000003740 -0.000000724 0.000001079 11 6 -0.000001751 -0.000000308 -0.000000871 12 6 -0.000002152 -0.000000491 -0.000001111 13 6 -0.000000697 -0.000000787 -0.000000709 14 6 -0.000000736 -0.000000068 -0.000000282 15 6 -0.000000628 0.000000695 0.000000126 16 6 -0.000001324 0.000001281 0.000000199 17 6 -0.000001195 0.000001891 0.000000631 18 6 -0.000000456 0.000001911 0.000000924 19 6 0.000000211 0.000001218 0.000000840 20 6 0.000000139 0.000000725 0.000000444 21 6 0.000000016 -0.000000156 -0.000000134 22 6 -0.000000019 -0.000000215 -0.000000132 23 6 -0.000000364 -0.000000351 -0.000000333 24 6 0.000000473 -0.000000348 0.000000027 25 6 0.000001197 -0.000000424 0.000000218 26 6 0.000001037 -0.000000557 0.000000097 27 6 0.000001704 -0.000000620 0.000000308 28 6 0.000002517 -0.000000594 0.000000642 29 6 0.000002644 -0.000000465 0.000000809 30 6 0.000001995 -0.000000387 0.000000581 31 6 0.000003162 -0.000000652 0.000000903 32 1 -0.000001765 -0.000000163 -0.000000808 33 1 -0.000002492 -0.000000569 -0.000001332 34 1 -0.000001906 0.000001306 -0.000000009 35 1 -0.000000418 0.000002441 0.000001250 36 1 0.000000622 -0.000000167 0.000000156 37 1 -0.000000640 -0.000000393 -0.000000473 38 1 0.000000424 -0.000000608 -0.000000190 39 1 0.000001581 -0.000000733 0.000000213 40 1 0.000003281 -0.000000422 0.000001074 41 1 0.000002099 -0.000000286 0.000000677 42 1 -0.000000078 -0.000000978 -0.000000603 43 1 -0.000000857 -0.000001251 -0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003740 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 73 DE= 2.00D-11 DEPred=-2.74D-12 R=-7.30D+00 Trust test=-7.30D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00526 0.00618 0.00957 Eigenvalues --- 0.01161 0.01333 0.01504 0.01619 0.01842 Eigenvalues --- 0.01874 0.01895 0.01967 0.02091 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02289 Eigenvalues --- 0.02303 0.02420 0.02485 0.02501 0.02516 Eigenvalues --- 0.02717 0.03630 0.04710 0.05409 0.05505 Eigenvalues --- 0.05822 0.06318 0.06474 0.07271 0.07494 Eigenvalues --- 0.07914 0.08343 0.09107 0.11788 0.12719 Eigenvalues --- 0.14208 0.15756 0.15862 0.15970 0.15994 Eigenvalues --- 0.16004 0.16009 0.16027 0.16044 0.16105 Eigenvalues --- 0.16147 0.16769 0.19821 0.21879 0.22133 Eigenvalues --- 0.22929 0.22986 0.23393 0.23660 0.23763 Eigenvalues --- 0.23915 0.24255 0.24501 0.24905 0.24989 Eigenvalues --- 0.25093 0.25541 0.25872 0.26282 0.26773 Eigenvalues --- 0.28446 0.29316 0.32967 0.33826 0.34745 Eigenvalues --- 0.34949 0.35489 0.35608 0.35739 0.35837 Eigenvalues --- 0.35877 0.35924 0.35954 0.36132 0.36315 Eigenvalues --- 0.36369 0.36426 0.36637 0.38575 0.40594 Eigenvalues --- 0.41410 0.41591 0.42179 0.42795 0.42988 Eigenvalues --- 0.43822 0.45076 0.45826 0.46296 0.46410 Eigenvalues --- 0.46997 0.47179 0.47367 0.47889 0.49395 Eigenvalues --- 0.50766 0.52378 0.52491 0.52941 0.53442 Eigenvalues --- 0.54044 0.54827 0.56270 0.57170 0.58207 Eigenvalues --- 0.60581 0.67150 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.70019042D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08078844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06566 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.462793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762456 2 9 0 -0.198559 7.362761 1.421511 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817851 5.707479 5.021247 6 7 0 4.873585 6.227591 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231185 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137024 9.173424 15.922660 11 6 0 4.921964 7.579983 1.423058 12 6 0 4.727326 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055233 2.301449 18 6 0 0.533909 9.447144 2.278528 19 6 0 1.343433 10.150894 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080183 6.438975 12.146544 27 6 0 0.716269 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742686 9.176964 12.534281 30 6 0 1.106021 8.695199 11.291787 31 6 0 0.168958 8.774644 14.878384 32 1 0 5.042454 8.095779 0.484972 33 1 0 4.637772 5.109133 3.344174 34 1 0 1.259816 6.266852 3.208678 35 1 0 -0.156494 9.934289 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985837 38 1 0 1.212671 5.375380 12.012447 39 1 0 0.565156 6.224207 14.213588 40 1 0 0.609927 10.237106 12.692013 41 1 0 1.260019 9.375409 10.467597 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547618 11.682371 11.604962 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865580 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840429 8.388164 7.274276 7.200632 27 C 6.039631 12.015777 9.403309 8.611847 8.530077 28 C 6.743859 12.227424 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063897 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535727 10.506211 10.526637 10.454162 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176767 7.628671 5.180605 5.083745 38 H 4.371180 10.867804 8.766475 7.112872 7.025198 39 H 6.721669 12.865333 10.424416 9.389951 9.291684 40 H 7.134288 11.659319 8.201122 9.013818 8.989841 41 H 4.953064 9.381358 5.927251 6.577711 6.589963 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028714 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613786 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013404 4.463168 6.145722 12.893102 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500717 30 C 10.752891 9.498492 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346376 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138330 10.512053 9.422644 4.060437 5.615745 39 H 13.397726 12.566288 11.566928 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745264 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016350 26 C 11.447897 10.017789 8.108749 7.268900 8.217838 27 C 12.705763 11.337844 9.343878 8.526349 9.411801 28 C 12.950602 11.765076 9.605053 8.810099 9.565667 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639405 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280663 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434784 9.860146 8.145823 7.311016 8.350766 39 H 13.580043 12.127108 10.219593 9.409448 10.338418 40 H 12.354890 11.483827 9.146807 8.406742 8.935247 41 H 9.921547 9.028724 6.722765 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621332 8.215993 7.780281 6.638338 24 C 6.538244 7.625972 7.990117 7.385090 6.286145 25 C 7.842082 8.841961 9.087644 8.420190 7.400004 26 C 8.953586 9.990826 10.330791 9.733757 8.704097 27 C 10.177517 11.152524 11.402538 10.760316 9.787860 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776946 12.603332 12.623066 11.864950 11.028467 32 H 4.726007 4.843611 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898858 2.685429 37 H 7.280779 8.484297 9.157306 8.791687 7.663713 38 H 8.990056 10.095586 10.573039 10.066119 8.992889 39 H 11.052554 12.052048 12.362603 11.763464 10.779399 40 H 9.905855 10.617329 10.443681 9.568367 8.814512 41 H 7.506168 8.302372 8.221511 7.356867 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828123 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666024 13.857764 12.839112 11.517033 33 H 9.586795 10.937112 11.481709 10.778544 9.407321 34 H 8.941328 10.219996 10.600926 9.782794 8.441397 35 H 11.182588 12.209926 12.128408 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266111 9.415772 9.528855 8.517133 7.231914 43 H 7.762891 9.016754 9.382267 8.580196 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336396 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580425 10.670686 7.302291 6.983003 10.088272 38 H 4.567048 12.447911 9.324225 8.848915 11.452094 39 H 2.665268 14.561039 11.660779 11.026895 13.171056 40 H 2.667109 13.162234 11.397444 10.301404 11.126085 41 H 4.583271 10.751608 8.964011 7.896521 9.000858 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432001 10.343421 8.858601 43 H 3.373228 6.062515 7.711338 9.831904 9.115272 41 42 43 41 H 0.000000 42 H 6.499069 0.000000 43 H 6.746326 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995711767 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643769361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000029 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3202 1102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2897 848. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000946 -0.000000235 -0.000000495 2 9 -0.000001866 0.000002495 0.000000701 3 9 0.000000744 0.000000003 0.000000313 4 8 -0.000001497 0.000000073 -0.000000579 5 1 -0.000001640 0.000000596 -0.000000299 6 7 -0.000002460 -0.000000294 -0.000001169 7 7 -0.000001002 -0.000000492 -0.000000695 8 7 -0.000001320 -0.000000626 -0.000000907 9 7 0.000000667 -0.000000271 0.000000105 10 7 0.000003733 -0.000000725 0.000001067 11 6 -0.000001766 -0.000000311 -0.000000870 12 6 -0.000002112 -0.000000499 -0.000001151 13 6 -0.000000717 -0.000000792 -0.000000745 14 6 -0.000000713 -0.000000010 -0.000000331 15 6 -0.000000600 0.000000609 0.000000167 16 6 -0.000001284 0.000001298 0.000000234 17 6 -0.000001218 0.000001903 0.000000614 18 6 -0.000000470 0.000001879 0.000000921 19 6 0.000000184 0.000001336 0.000000791 20 6 0.000000084 0.000000617 0.000000435 21 6 -0.000000012 -0.000000131 -0.000000090 22 6 -0.000000062 -0.000000195 -0.000000108 23 6 -0.000000349 -0.000000348 -0.000000372 24 6 0.000000520 -0.000000336 0.000000002 25 6 0.000001171 -0.000000427 0.000000213 26 6 0.000001037 -0.000000559 0.000000094 27 6 0.000001680 -0.000000633 0.000000310 28 6 0.000002506 -0.000000589 0.000000669 29 6 0.000002668 -0.000000457 0.000000801 30 6 0.000001999 -0.000000388 0.000000569 31 6 0.000003178 -0.000000655 0.000000916 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002489 -0.000000572 -0.000001330 34 1 -0.000001898 0.000001302 0.000000000 35 1 -0.000000408 0.000002431 0.000001255 36 1 0.000000614 -0.000000177 0.000000146 37 1 -0.000000641 -0.000000389 -0.000000491 38 1 0.000000406 -0.000000600 -0.000000179 39 1 0.000001574 -0.000000732 0.000000209 40 1 0.000003288 -0.000000415 0.000001077 41 1 0.000002115 -0.000000287 0.000000682 42 1 -0.000000074 -0.000000979 -0.000000605 43 1 -0.000000854 -0.000001254 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000012 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 74 DE= 2.27D-11 DEPred=-2.46D-12 R=-9.23D+00 Trust test=-9.23D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00518 0.00616 0.00952 Eigenvalues --- 0.01158 0.01331 0.01503 0.01619 0.01842 Eigenvalues --- 0.01871 0.01894 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02290 Eigenvalues --- 0.02306 0.02425 0.02485 0.02501 0.02517 Eigenvalues --- 0.02718 0.03629 0.04714 0.05415 0.05504 Eigenvalues --- 0.05828 0.06319 0.06449 0.07273 0.07471 Eigenvalues --- 0.07915 0.08343 0.09111 0.11787 0.12718 Eigenvalues --- 0.14196 0.15748 0.15854 0.15971 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16046 0.16105 Eigenvalues --- 0.16149 0.16772 0.19840 0.21885 0.22139 Eigenvalues --- 0.22936 0.22987 0.23404 0.23651 0.23758 Eigenvalues --- 0.23900 0.24253 0.24494 0.24906 0.24989 Eigenvalues --- 0.25073 0.25549 0.25874 0.26282 0.26793 Eigenvalues --- 0.28470 0.29329 0.32976 0.33773 0.34749 Eigenvalues --- 0.34947 0.35473 0.35573 0.35735 0.35838 Eigenvalues --- 0.35877 0.35922 0.35955 0.36127 0.36316 Eigenvalues --- 0.36364 0.36416 0.36637 0.38426 0.40590 Eigenvalues --- 0.41397 0.41595 0.42181 0.42836 0.42992 Eigenvalues --- 0.43827 0.45056 0.45808 0.46293 0.46393 Eigenvalues --- 0.47010 0.47177 0.47368 0.47880 0.49400 Eigenvalues --- 0.50764 0.52385 0.52493 0.52940 0.53451 Eigenvalues --- 0.54000 0.54818 0.56261 0.57164 0.58172 Eigenvalues --- 0.60586 0.67138 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.90906529D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10954760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.440149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342314 7.762459 2 9 0 -0.198563 7.362747 1.421518 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527510 7 7 0 4.819749 8.234199 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921958 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824482 13 6 0 4.442725 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533898 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080151 6.438973 12.146536 27 6 0 0.716234 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742717 9.176968 12.534287 30 6 0 1.106054 8.695201 11.291794 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042444 8.095787 0.484968 33 1 0 4.637783 5.109140 3.344172 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156508 9.934275 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212611 5.375375 12.012433 39 1 0 0.565094 6.224203 14.213572 40 1 0 0.609983 10.237112 12.692025 41 1 0 1.260079 9.375413 10.467611 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840409 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403309 8.611847 8.530070 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861757 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374256 5.218171 5.589220 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867775 8.766479 7.112873 7.025187 39 H 6.721670 12.865306 10.424418 9.389950 9.291675 40 H 7.134288 11.659332 8.201116 9.013818 8.989847 41 H 4.953064 9.381378 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592089 11.658889 10.709648 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512066 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745252 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108760 7.268902 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978143 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434795 9.860160 8.145841 7.311019 8.350758 39 H 13.580051 12.127118 10.219607 9.409450 10.338410 40 H 12.354883 11.483820 9.146796 8.406739 8.935250 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953574 9.990810 10.330775 9.733746 8.704092 27 C 10.177506 11.152509 11.402522 10.760305 9.787854 28 C 10.418486 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295891 10.261438 9.451616 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990039 10.095563 10.573017 10.066105 8.992882 39 H 11.052538 12.052027 12.362582 11.763450 10.779391 40 H 9.905862 10.617340 10.443691 9.568372 8.814513 41 H 7.506180 8.302388 8.221526 7.356877 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185410 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778542 9.407318 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182570 12.209907 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762907 9.016768 9.382272 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336387 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447920 9.324239 8.848896 11.452068 39 H 2.665268 14.561046 11.660790 11.026879 13.171030 40 H 2.667109 13.162226 11.397439 10.301412 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432022 10.343437 8.858587 43 H 3.373228 6.062518 7.711364 9.831925 9.115259 41 42 43 41 H 0.000000 42 H 6.499050 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996647869 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644705455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000029 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2896 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2144 1811. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000206 -0.000000528 2 9 -0.000001870 0.000002494 0.000000696 3 9 0.000000686 -0.000000029 0.000000257 4 8 -0.000001483 0.000000058 -0.000000553 5 1 -0.000001635 0.000000610 -0.000000306 6 7 -0.000002445 -0.000000298 -0.000001187 7 7 -0.000001035 -0.000000481 -0.000000699 8 7 -0.000001287 -0.000000647 -0.000000914 9 7 0.000000662 -0.000000251 0.000000106 10 7 0.000003739 -0.000000723 0.000001079 11 6 -0.000001750 -0.000000308 -0.000000872 12 6 -0.000002152 -0.000000492 -0.000001114 13 6 -0.000000696 -0.000000787 -0.000000711 14 6 -0.000000734 -0.000000068 -0.000000284 15 6 -0.000000629 0.000000693 0.000000126 16 6 -0.000001322 0.000001281 0.000000202 17 6 -0.000001196 0.000001891 0.000000630 18 6 -0.000000456 0.000001911 0.000000925 19 6 0.000000210 0.000001221 0.000000840 20 6 0.000000136 0.000000721 0.000000442 21 6 0.000000015 -0.000000156 -0.000000130 22 6 -0.000000020 -0.000000214 -0.000000132 23 6 -0.000000364 -0.000000350 -0.000000333 24 6 0.000000474 -0.000000348 0.000000025 25 6 0.000001197 -0.000000425 0.000000219 26 6 0.000001037 -0.000000557 0.000000097 27 6 0.000001704 -0.000000621 0.000000308 28 6 0.000002516 -0.000000593 0.000000644 29 6 0.000002644 -0.000000464 0.000000808 30 6 0.000001995 -0.000000387 0.000000581 31 6 0.000003164 -0.000000653 0.000000902 32 1 -0.000001765 -0.000000163 -0.000000808 33 1 -0.000002492 -0.000000569 -0.000001332 34 1 -0.000001906 0.000001306 -0.000000009 35 1 -0.000000417 0.000002440 0.000001250 36 1 0.000000622 -0.000000168 0.000000155 37 1 -0.000000640 -0.000000393 -0.000000473 38 1 0.000000423 -0.000000607 -0.000000190 39 1 0.000001581 -0.000000733 0.000000212 40 1 0.000003281 -0.000000422 0.000001074 41 1 0.000002100 -0.000000286 0.000000677 42 1 -0.000000078 -0.000000979 -0.000000603 43 1 -0.000000857 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 75 DE= -1.05D-11 DEPred=-2.44D-12 R= 4.29D+00 Trust test= 4.29D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00526 0.00617 0.00956 Eigenvalues --- 0.01162 0.01333 0.01504 0.01620 0.01842 Eigenvalues --- 0.01874 0.01895 0.01967 0.02091 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02289 Eigenvalues --- 0.02304 0.02421 0.02485 0.02501 0.02517 Eigenvalues --- 0.02719 0.03630 0.04711 0.05410 0.05505 Eigenvalues --- 0.05823 0.06321 0.06473 0.07272 0.07496 Eigenvalues --- 0.07915 0.08343 0.09107 0.11786 0.12718 Eigenvalues --- 0.14205 0.15755 0.15862 0.15971 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16044 0.16105 Eigenvalues --- 0.16148 0.16777 0.19824 0.21877 0.22133 Eigenvalues --- 0.22928 0.22985 0.23400 0.23659 0.23764 Eigenvalues --- 0.23916 0.24256 0.24503 0.24904 0.24989 Eigenvalues --- 0.25094 0.25545 0.25873 0.26287 0.26794 Eigenvalues --- 0.28454 0.29332 0.32972 0.33827 0.34746 Eigenvalues --- 0.34950 0.35487 0.35607 0.35738 0.35839 Eigenvalues --- 0.35877 0.35924 0.35955 0.36132 0.36316 Eigenvalues --- 0.36374 0.36427 0.36638 0.38570 0.40599 Eigenvalues --- 0.41403 0.41595 0.42182 0.42808 0.42990 Eigenvalues --- 0.43817 0.45075 0.45832 0.46295 0.46411 Eigenvalues --- 0.47005 0.47183 0.47370 0.47889 0.49404 Eigenvalues --- 0.50767 0.52381 0.52493 0.52944 0.53440 Eigenvalues --- 0.54049 0.54822 0.56278 0.57178 0.58214 Eigenvalues --- 0.60588 0.67150 1.28903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.40519698D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08053369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.206147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198559 7.362761 1.421511 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234192 2.561553 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921964 7.579983 1.423057 12 6 0 4.727326 6.046976 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055232 2.301449 18 6 0 0.533909 9.447144 2.278528 19 6 0 1.343433 10.150894 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080182 6.438975 12.146544 27 6 0 0.716268 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742687 9.176964 12.534281 30 6 0 1.106022 8.695199 11.291787 31 6 0 0.168958 8.774644 14.878384 32 1 0 5.042454 8.095780 0.484972 33 1 0 4.637772 5.109133 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934289 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985837 38 1 0 1.212669 5.375379 12.012446 39 1 0 0.565154 6.224207 14.213588 40 1 0 0.609928 10.237106 12.692013 41 1 0 1.260021 9.375409 10.467598 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547618 11.682371 11.604961 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853095 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548093 6.033688 4.880512 4.865580 25 C 3.983415 9.773876 7.039624 6.336657 6.296869 26 C 4.664210 10.840428 8.388164 7.274276 7.200632 27 C 6.039631 12.015776 9.403309 8.611847 8.530076 28 C 6.743859 12.227424 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454162 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867803 8.766475 7.112872 7.025198 39 H 6.721669 12.865332 10.424416 9.389951 9.291684 40 H 7.134288 11.659319 8.201122 9.013818 8.989842 41 H 4.953064 9.381358 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613786 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013404 4.463168 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592084 11.658883 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204593 3.500717 30 C 10.752891 9.498491 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346376 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138330 10.512054 9.422644 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605595 11.151705 10.537404 4.841585 3.482304 41 H 10.143555 8.745263 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108749 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810099 9.565666 29 C 11.978147 10.952366 8.692639 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280663 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434785 9.860147 8.145823 7.311016 8.350766 39 H 13.580043 12.127108 10.219594 9.409448 10.338418 40 H 12.354890 11.483826 9.146807 8.406742 8.935247 41 H 9.921547 9.028723 6.722765 5.934723 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625972 7.990117 7.385090 6.286145 25 C 7.842081 8.841960 9.087644 8.420190 7.400004 26 C 8.953585 9.990825 10.330790 9.733756 8.704097 27 C 10.177517 11.152524 11.402537 10.760315 9.787859 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164799 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603332 12.623066 11.864950 11.028467 32 H 4.726007 4.843611 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484297 9.157305 8.791687 7.663713 38 H 8.990056 10.095586 10.573038 10.066119 8.992889 39 H 11.052553 12.052048 12.362602 11.763463 10.779398 40 H 9.905855 10.617329 10.443681 9.568367 8.814512 41 H 7.506168 8.302372 8.221511 7.356868 6.481792 42 H 4.061854 5.006588 5.091707 4.186041 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941023 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666024 13.857764 12.839112 11.517033 33 H 9.586795 10.937112 11.481709 10.778544 9.407321 34 H 8.941328 10.219996 10.600926 9.782794 8.441397 35 H 11.182588 12.209925 12.128408 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231914 43 H 7.762891 9.016754 9.382267 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983003 10.088272 38 H 4.567048 12.447911 9.324225 8.848914 11.452094 39 H 2.665268 14.561040 11.660779 11.026895 13.171055 40 H 2.667109 13.162234 11.397444 10.301404 11.126085 41 H 4.583271 10.751607 8.964010 7.896521 9.000858 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432002 10.343422 8.858601 43 H 3.373228 6.062515 7.711338 9.831905 9.115272 41 42 43 41 H 0.000000 42 H 6.499068 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995724972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643782567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000028 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2135 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1218 919. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 -0.000000235 -0.000000496 2 9 -0.000001866 0.000002495 0.000000701 3 9 0.000000743 0.000000003 0.000000312 4 8 -0.000001498 0.000000073 -0.000000578 5 1 -0.000001639 0.000000596 -0.000000299 6 7 -0.000002460 -0.000000295 -0.000001167 7 7 -0.000001004 -0.000000492 -0.000000696 8 7 -0.000001318 -0.000000626 -0.000000905 9 7 0.000000666 -0.000000271 0.000000106 10 7 0.000003733 -0.000000725 0.000001068 11 6 -0.000001765 -0.000000310 -0.000000870 12 6 -0.000002114 -0.000000500 -0.000001153 13 6 -0.000000715 -0.000000792 -0.000000746 14 6 -0.000000713 -0.000000012 -0.000000331 15 6 -0.000000601 0.000000613 0.000000164 16 6 -0.000001285 0.000001297 0.000000234 17 6 -0.000001218 0.000001902 0.000000613 18 6 -0.000000469 0.000001881 0.000000921 19 6 0.000000185 0.000001331 0.000000793 20 6 0.000000085 0.000000620 0.000000434 21 6 -0.000000012 -0.000000132 -0.000000089 22 6 -0.000000061 -0.000000194 -0.000000110 23 6 -0.000000350 -0.000000347 -0.000000370 24 6 0.000000519 -0.000000337 0.000000001 25 6 0.000001171 -0.000000427 0.000000214 26 6 0.000001037 -0.000000559 0.000000093 27 6 0.000001681 -0.000000633 0.000000310 28 6 0.000002505 -0.000000588 0.000000670 29 6 0.000002668 -0.000000457 0.000000800 30 6 0.000001999 -0.000000388 0.000000570 31 6 0.000003179 -0.000000655 0.000000915 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002489 -0.000000572 -0.000001330 34 1 -0.000001898 0.000001302 0.000000000 35 1 -0.000000408 0.000002431 0.000001255 36 1 0.000000615 -0.000000177 0.000000146 37 1 -0.000000641 -0.000000389 -0.000000490 38 1 0.000000406 -0.000000600 -0.000000179 39 1 0.000001574 -0.000000731 0.000000209 40 1 0.000003288 -0.000000416 0.000001077 41 1 0.000002114 -0.000000287 0.000000682 42 1 -0.000000074 -0.000000979 -0.000000604 43 1 -0.000000854 -0.000001254 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000012 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 76 DE= -1.36D-11 DEPred=-2.21D-12 R= 6.18D+00 Trust test= 6.18D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00518 0.00616 0.00951 Eigenvalues --- 0.01159 0.01330 0.01503 0.01620 0.01842 Eigenvalues --- 0.01871 0.01895 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02290 Eigenvalues --- 0.02307 0.02427 0.02485 0.02501 0.02518 Eigenvalues --- 0.02720 0.03630 0.04715 0.05416 0.05504 Eigenvalues --- 0.05828 0.06323 0.06449 0.07274 0.07474 Eigenvalues --- 0.07915 0.08343 0.09110 0.11785 0.12718 Eigenvalues --- 0.14192 0.15746 0.15854 0.15971 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16046 0.16105 Eigenvalues --- 0.16150 0.16781 0.19842 0.21883 0.22138 Eigenvalues --- 0.22935 0.22986 0.23410 0.23651 0.23759 Eigenvalues --- 0.23902 0.24254 0.24497 0.24905 0.24989 Eigenvalues --- 0.25075 0.25553 0.25874 0.26287 0.26814 Eigenvalues --- 0.28476 0.29345 0.32980 0.33777 0.34750 Eigenvalues --- 0.34949 0.35471 0.35574 0.35735 0.35839 Eigenvalues --- 0.35877 0.35922 0.35955 0.36128 0.36316 Eigenvalues --- 0.36371 0.36417 0.36637 0.38429 0.40596 Eigenvalues --- 0.41391 0.41599 0.42184 0.42845 0.42995 Eigenvalues --- 0.43822 0.45056 0.45815 0.46291 0.46395 Eigenvalues --- 0.47017 0.47181 0.47371 0.47882 0.49410 Eigenvalues --- 0.50765 0.52388 0.52494 0.52944 0.53448 Eigenvalues --- 0.54007 0.54814 0.56270 0.57173 0.58180 Eigenvalues --- 0.60593 0.67139 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.57877865D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10799461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.187890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362747 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824482 13 6 0 4.442725 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080151 6.438973 12.146536 27 6 0 0.716234 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742717 9.176968 12.534287 30 6 0 1.106054 8.695201 11.291794 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042445 8.095787 0.484969 33 1 0 4.637783 5.109140 3.344172 34 1 0 1.259820 6.266845 3.208683 35 1 0 -0.156508 9.934275 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212612 5.375375 12.012433 39 1 0 0.565095 6.224203 14.213573 40 1 0 0.609982 10.237112 12.692024 41 1 0 1.260077 9.375413 10.467611 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403309 8.611847 8.530070 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374256 5.218171 5.589220 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867775 8.766479 7.112873 7.025187 39 H 6.721670 12.865307 10.424418 9.389950 9.291675 40 H 7.134288 11.659332 8.201116 9.013818 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444109 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512066 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745252 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978143 10.952363 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353475 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434795 9.860159 8.145840 7.311019 8.350758 39 H 13.580051 12.127118 10.219607 9.409449 10.338410 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087639 8.420186 7.400001 26 C 8.953574 9.990810 10.330776 9.733747 8.704092 27 C 10.177506 11.152509 11.402523 10.760305 9.787854 28 C 10.418486 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295891 10.261438 9.451616 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990039 10.095564 10.573018 10.066105 8.992882 39 H 11.052538 12.052027 12.362582 11.763450 10.779391 40 H 9.905862 10.617339 10.443691 9.568372 8.814513 41 H 7.506179 8.302387 8.221526 7.356877 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778543 9.407319 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182570 12.209908 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762906 9.016768 9.382272 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452068 39 H 2.665268 14.561046 11.660790 11.026879 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432021 10.343437 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996626262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644683848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3178 1111. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2849 2706. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000207 -0.000000528 2 9 -0.000001870 0.000002494 0.000000697 3 9 0.000000688 -0.000000027 0.000000258 4 8 -0.000001485 0.000000060 -0.000000553 5 1 -0.000001634 0.000000610 -0.000000306 6 7 -0.000002446 -0.000000297 -0.000001185 7 7 -0.000001035 -0.000000483 -0.000000699 8 7 -0.000001287 -0.000000646 -0.000000912 9 7 0.000000661 -0.000000252 0.000000106 10 7 0.000003739 -0.000000723 0.000001080 11 6 -0.000001750 -0.000000307 -0.000000873 12 6 -0.000002152 -0.000000493 -0.000001116 13 6 -0.000000696 -0.000000787 -0.000000713 14 6 -0.000000733 -0.000000067 -0.000000286 15 6 -0.000000629 0.000000692 0.000000126 16 6 -0.000001321 0.000001282 0.000000204 17 6 -0.000001197 0.000001891 0.000000629 18 6 -0.000000456 0.000001911 0.000000925 19 6 0.000000210 0.000001224 0.000000839 20 6 0.000000134 0.000000718 0.000000441 21 6 0.000000013 -0.000000155 -0.000000126 22 6 -0.000000021 -0.000000213 -0.000000133 23 6 -0.000000363 -0.000000349 -0.000000332 24 6 0.000000475 -0.000000348 0.000000022 25 6 0.000001196 -0.000000426 0.000000219 26 6 0.000001037 -0.000000557 0.000000097 27 6 0.000001703 -0.000000622 0.000000308 28 6 0.000002515 -0.000000592 0.000000646 29 6 0.000002645 -0.000000464 0.000000808 30 6 0.000001995 -0.000000386 0.000000582 31 6 0.000003165 -0.000000654 0.000000900 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002492 -0.000000569 -0.000001332 34 1 -0.000001905 0.000001306 -0.000000008 35 1 -0.000000416 0.000002439 0.000001250 36 1 0.000000622 -0.000000169 0.000000155 37 1 -0.000000640 -0.000000393 -0.000000474 38 1 0.000000423 -0.000000607 -0.000000190 39 1 0.000001581 -0.000000733 0.000000212 40 1 0.000003281 -0.000000422 0.000001074 41 1 0.000002100 -0.000000286 0.000000677 42 1 -0.000000078 -0.000000980 -0.000000603 43 1 -0.000000858 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001133 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 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 77 DE= -1.96D-11 DEPred=-2.19D-12 R= 8.94D+00 Trust test= 8.94D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00955 Eigenvalues --- 0.01162 0.01332 0.01504 0.01620 0.01842 Eigenvalues --- 0.01873 0.01896 0.01967 0.02091 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02289 Eigenvalues --- 0.02305 0.02423 0.02485 0.02501 0.02517 Eigenvalues --- 0.02721 0.03631 0.04711 0.05411 0.05505 Eigenvalues --- 0.05823 0.06325 0.06472 0.07273 0.07498 Eigenvalues --- 0.07915 0.08343 0.09107 0.11784 0.12717 Eigenvalues --- 0.14201 0.15753 0.15861 0.15971 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16044 0.16106 Eigenvalues --- 0.16149 0.16786 0.19827 0.21875 0.22132 Eigenvalues --- 0.22928 0.22984 0.23406 0.23657 0.23764 Eigenvalues --- 0.23917 0.24257 0.24505 0.24903 0.24989 Eigenvalues --- 0.25095 0.25549 0.25874 0.26291 0.26815 Eigenvalues --- 0.28461 0.29349 0.32977 0.33829 0.34748 Eigenvalues --- 0.34952 0.35486 0.35606 0.35737 0.35840 Eigenvalues --- 0.35877 0.35924 0.35955 0.36132 0.36317 Eigenvalues --- 0.36379 0.36427 0.36638 0.38566 0.40604 Eigenvalues --- 0.41396 0.41599 0.42185 0.42820 0.42992 Eigenvalues --- 0.43813 0.45074 0.45837 0.46294 0.46412 Eigenvalues --- 0.47012 0.47187 0.47373 0.47891 0.49413 Eigenvalues --- 0.50768 0.52384 0.52494 0.52947 0.53439 Eigenvalues --- 0.54053 0.54818 0.56286 0.57186 0.58220 Eigenvalues --- 0.60595 0.67150 1.28902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.15995427D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08037494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.989065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198559 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561553 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921964 7.579983 1.423057 12 6 0 4.727326 6.046977 2.824485 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552539 8.055232 2.301449 18 6 0 0.533908 9.447144 2.278529 19 6 0 1.343433 10.150893 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080181 6.438975 12.146544 27 6 0 0.716267 6.910697 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742688 9.176964 12.534281 30 6 0 1.106023 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878384 32 1 0 5.042454 8.095780 0.484972 33 1 0 4.637773 5.109133 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934288 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212667 5.375379 12.012446 39 1 0 0.565153 6.224207 14.213587 40 1 0 0.609930 10.237106 12.692013 41 1 0 1.260023 9.375409 10.467598 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547618 11.682371 11.604961 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853096 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865580 25 C 3.983415 9.773876 7.039623 6.336657 6.296869 26 C 4.664210 10.840427 8.388164 7.274276 7.200632 27 C 6.039631 12.015776 9.403309 8.611847 8.530076 28 C 6.743859 12.227424 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454162 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867803 8.766476 7.112872 7.025198 39 H 6.721670 12.865332 10.424416 9.389951 9.291683 40 H 7.134288 11.659319 8.201121 9.013818 8.989842 41 H 4.953064 9.381359 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013404 4.463168 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445871 3.705409 4.818492 27 C 12.592084 11.658884 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204593 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512054 9.422644 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745263 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810099 9.565666 29 C 11.978147 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434785 9.860147 8.145824 7.311016 8.350765 39 H 13.580044 12.127108 10.219594 9.409448 10.338418 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625972 7.990117 7.385089 6.286145 25 C 7.842081 8.841960 9.087644 8.420190 7.400004 26 C 8.953585 9.990825 10.330790 9.733756 8.704097 27 C 10.177517 11.152523 11.402537 10.760315 9.787859 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623066 11.864949 11.028467 32 H 4.726007 4.843611 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990055 10.095585 10.573038 10.066118 8.992889 39 H 11.052553 12.052047 12.362602 11.763463 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506168 8.302372 8.221511 7.356868 6.481792 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481709 10.778544 9.407321 34 H 8.941327 10.219996 10.600925 9.782794 8.441397 35 H 11.182587 12.209924 12.128407 11.000790 9.855360 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231914 43 H 7.762891 9.016754 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302291 6.983003 10.088271 38 H 4.567048 12.447911 9.324225 8.848914 11.452093 39 H 2.665268 14.561040 11.660779 11.026894 13.171054 40 H 2.667109 13.162234 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896521 9.000859 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432002 10.343422 8.858600 43 H 3.373228 6.062515 7.711339 9.831905 9.115271 41 42 43 41 H 0.000000 42 H 6.499068 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995736795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643794390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000026 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3099 2944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000947 -0.000000235 -0.000000498 2 9 -0.000001866 0.000002495 0.000000701 3 9 0.000000742 0.000000003 0.000000311 4 8 -0.000001499 0.000000073 -0.000000577 5 1 -0.000001638 0.000000596 -0.000000300 6 7 -0.000002460 -0.000000295 -0.000001166 7 7 -0.000001006 -0.000000493 -0.000000697 8 7 -0.000001316 -0.000000626 -0.000000903 9 7 0.000000666 -0.000000271 0.000000106 10 7 0.000003732 -0.000000725 0.000001069 11 6 -0.000001764 -0.000000309 -0.000000870 12 6 -0.000002115 -0.000000500 -0.000001154 13 6 -0.000000714 -0.000000792 -0.000000746 14 6 -0.000000713 -0.000000015 -0.000000330 15 6 -0.000000603 0.000000616 0.000000163 16 6 -0.000001286 0.000001296 0.000000234 17 6 -0.000001218 0.000001901 0.000000613 18 6 -0.000000468 0.000001883 0.000000922 19 6 0.000000187 0.000001328 0.000000796 20 6 0.000000085 0.000000622 0.000000432 21 6 -0.000000012 -0.000000133 -0.000000087 22 6 -0.000000059 -0.000000194 -0.000000111 23 6 -0.000000350 -0.000000346 -0.000000368 24 6 0.000000518 -0.000000338 -0.000000000 25 6 0.000001172 -0.000000428 0.000000215 26 6 0.000001037 -0.000000559 0.000000093 27 6 0.000001681 -0.000000633 0.000000310 28 6 0.000002505 -0.000000587 0.000000670 29 6 0.000002667 -0.000000457 0.000000800 30 6 0.000001999 -0.000000387 0.000000571 31 6 0.000003179 -0.000000656 0.000000913 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002489 -0.000000572 -0.000001330 34 1 -0.000001898 0.000001302 0.000000001 35 1 -0.000000408 0.000002431 0.000001255 36 1 0.000000615 -0.000000177 0.000000146 37 1 -0.000000640 -0.000000389 -0.000000490 38 1 0.000000407 -0.000000600 -0.000000180 39 1 0.000001574 -0.000000731 0.000000209 40 1 0.000003288 -0.000000416 0.000001077 41 1 0.000002114 -0.000000287 0.000000682 42 1 -0.000000075 -0.000000980 -0.000000604 43 1 -0.000000855 -0.000001253 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 78 DE= 1.41D-11 DEPred=-1.99D-12 R=-7.09D+00 Trust test=-7.09D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00518 0.00616 0.00951 Eigenvalues --- 0.01159 0.01330 0.01503 0.01620 0.01842 Eigenvalues --- 0.01871 0.01895 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02308 0.02428 0.02486 0.02501 0.02519 Eigenvalues --- 0.02721 0.03630 0.04716 0.05417 0.05504 Eigenvalues --- 0.05828 0.06326 0.06450 0.07275 0.07477 Eigenvalues --- 0.07916 0.08343 0.09110 0.11783 0.12717 Eigenvalues --- 0.14190 0.15745 0.15854 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16046 0.16106 Eigenvalues --- 0.16150 0.16789 0.19843 0.21880 0.22137 Eigenvalues --- 0.22934 0.22985 0.23416 0.23650 0.23759 Eigenvalues --- 0.23904 0.24256 0.24500 0.24904 0.24989 Eigenvalues --- 0.25077 0.25556 0.25875 0.26291 0.26834 Eigenvalues --- 0.28482 0.29361 0.32984 0.33781 0.34751 Eigenvalues --- 0.34951 0.35469 0.35575 0.35735 0.35840 Eigenvalues --- 0.35877 0.35922 0.35955 0.36129 0.36317 Eigenvalues --- 0.36377 0.36418 0.36638 0.38431 0.40601 Eigenvalues --- 0.41385 0.41603 0.42187 0.42855 0.42997 Eigenvalues --- 0.43818 0.45058 0.45821 0.46289 0.46398 Eigenvalues --- 0.47023 0.47185 0.47374 0.47884 0.49418 Eigenvalues --- 0.50767 0.52390 0.52496 0.52948 0.53446 Eigenvalues --- 0.54012 0.54810 0.56279 0.57181 0.58187 Eigenvalues --- 0.60599 0.67139 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.30542307D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10663720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.973481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824482 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716235 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742716 9.176968 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208683 35 1 0 -0.156508 9.934276 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212613 5.375375 12.012433 39 1 0 0.565097 6.224204 14.213573 40 1 0 0.609981 10.237111 12.692024 41 1 0 1.260076 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321453 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403309 8.611847 8.530070 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589220 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867776 8.766479 7.112873 7.025187 39 H 6.721670 12.865307 10.424418 9.389950 9.291675 40 H 7.134288 11.659332 8.201116 9.013818 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615745 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952363 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145840 7.311019 8.350758 39 H 13.580051 12.127118 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087639 8.420186 7.400001 26 C 8.953574 9.990810 10.330776 9.733747 8.704092 27 C 10.177506 11.152509 11.402523 10.760305 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745444 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030070 9.062652 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990039 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779391 40 H 9.905862 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302387 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586804 10.937120 11.481712 10.778543 9.407319 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182570 12.209908 12.128400 11.000794 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762906 9.016767 9.382272 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561046 11.660789 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432021 10.343436 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996607609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644665196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000026 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3436 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000208 -0.000000527 2 9 -0.000001870 0.000002494 0.000000697 3 9 0.000000689 -0.000000026 0.000000259 4 8 -0.000001486 0.000000061 -0.000000553 5 1 -0.000001633 0.000000609 -0.000000306 6 7 -0.000002446 -0.000000297 -0.000001184 7 7 -0.000001035 -0.000000484 -0.000000700 8 7 -0.000001287 -0.000000645 -0.000000910 9 7 0.000000661 -0.000000253 0.000000107 10 7 0.000003738 -0.000000723 0.000001080 11 6 -0.000001750 -0.000000307 -0.000000874 12 6 -0.000002151 -0.000000493 -0.000001119 13 6 -0.000000695 -0.000000788 -0.000000715 14 6 -0.000000732 -0.000000066 -0.000000288 15 6 -0.000000629 0.000000690 0.000000126 16 6 -0.000001319 0.000001282 0.000000205 17 6 -0.000001197 0.000001891 0.000000628 18 6 -0.000000456 0.000001911 0.000000925 19 6 0.000000210 0.000001226 0.000000838 20 6 0.000000132 0.000000716 0.000000441 21 6 0.000000012 -0.000000154 -0.000000123 22 6 -0.000000022 -0.000000212 -0.000000133 23 6 -0.000000363 -0.000000349 -0.000000332 24 6 0.000000476 -0.000000349 0.000000020 25 6 0.000001195 -0.000000426 0.000000220 26 6 0.000001037 -0.000000557 0.000000097 27 6 0.000001703 -0.000000623 0.000000309 28 6 0.000002514 -0.000000592 0.000000647 29 6 0.000002645 -0.000000464 0.000000807 30 6 0.000001995 -0.000000386 0.000000582 31 6 0.000003167 -0.000000654 0.000000899 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000569 -0.000001332 34 1 -0.000001905 0.000001306 -0.000000008 35 1 -0.000000416 0.000002439 0.000001251 36 1 0.000000622 -0.000000169 0.000000154 37 1 -0.000000640 -0.000000392 -0.000000475 38 1 0.000000423 -0.000000606 -0.000000189 39 1 0.000001581 -0.000000733 0.000000212 40 1 0.000003281 -0.000000422 0.000001074 41 1 0.000002100 -0.000000286 0.000000678 42 1 -0.000000078 -0.000000980 -0.000000603 43 1 -0.000000858 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 DE= -4.09D-12 DEPred=-1.97D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00954 Eigenvalues --- 0.01162 0.01331 0.01504 0.01620 0.01842 Eigenvalues --- 0.01873 0.01896 0.01967 0.02091 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02290 Eigenvalues --- 0.02306 0.02424 0.02485 0.02502 0.02518 Eigenvalues --- 0.02722 0.03631 0.04712 0.05413 0.05506 Eigenvalues --- 0.05823 0.06329 0.06472 0.07274 0.07501 Eigenvalues --- 0.07916 0.08343 0.09106 0.11782 0.12717 Eigenvalues --- 0.14198 0.15751 0.15860 0.15971 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16045 0.16106 Eigenvalues --- 0.16149 0.16794 0.19829 0.21873 0.22132 Eigenvalues --- 0.22928 0.22983 0.23413 0.23656 0.23764 Eigenvalues --- 0.23918 0.24258 0.24507 0.24902 0.24989 Eigenvalues --- 0.25096 0.25553 0.25875 0.26295 0.26836 Eigenvalues --- 0.28467 0.29364 0.32982 0.33830 0.34749 Eigenvalues --- 0.34953 0.35484 0.35605 0.35737 0.35841 Eigenvalues --- 0.35877 0.35924 0.35955 0.36133 0.36317 Eigenvalues --- 0.36384 0.36428 0.36639 0.38562 0.40609 Eigenvalues --- 0.41390 0.41603 0.42188 0.42831 0.42994 Eigenvalues --- 0.43809 0.45074 0.45842 0.46292 0.46414 Eigenvalues --- 0.47019 0.47190 0.47376 0.47893 0.49422 Eigenvalues --- 0.50770 0.52387 0.52495 0.52951 0.53437 Eigenvalues --- 0.54057 0.54814 0.56293 0.57194 0.58226 Eigenvalues --- 0.60601 0.67151 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.95283658D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08028183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.803080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198559 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055232 2.301449 18 6 0 0.533908 9.447144 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080181 6.438975 12.146543 27 6 0 0.716266 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742688 9.176965 12.534282 30 6 0 1.106024 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156496 9.934288 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212666 5.375379 12.012446 39 1 0 0.565151 6.224207 14.213587 40 1 0 0.609931 10.237106 12.692014 41 1 0 1.260024 9.375409 10.467598 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670567 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154556 2.853096 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880512 4.865580 25 C 3.983415 9.773876 7.039623 6.336657 6.296869 26 C 4.664210 10.840427 8.388164 7.274276 7.200632 27 C 6.039631 12.015775 9.403309 8.611847 8.530076 28 C 6.743859 12.227424 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861761 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218173 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867802 8.766476 7.112872 7.025197 39 H 6.721670 12.865331 10.424416 9.389951 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381359 5.927250 6.577711 6.589964 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709640 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512054 9.422645 4.060437 5.615745 39 H 13.397727 12.566288 11.566929 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745263 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434785 9.860148 8.145824 7.311016 8.350765 39 H 13.580044 12.127109 10.219594 9.409448 10.338418 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953585 9.990824 10.330789 9.733756 8.704097 27 C 10.177516 11.152523 11.402536 10.760315 9.787859 28 C 10.418491 11.292350 11.372660 10.634978 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623066 11.864949 11.028467 32 H 4.726007 4.843611 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990055 10.095584 10.573037 10.066118 8.992889 39 H 11.052553 12.052047 12.362601 11.763462 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506168 8.302373 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941327 10.219996 10.600925 9.782794 8.441397 35 H 11.182586 12.209924 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231913 43 H 7.762892 9.016755 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983003 10.088271 38 H 4.567048 12.447912 9.324226 8.848913 11.452092 39 H 2.665268 14.561040 11.660780 11.026894 13.171053 40 H 2.667109 13.162234 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896522 9.000859 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343422 8.858600 43 H 3.373228 6.062516 7.711340 9.831906 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746324 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995747476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643805072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000025 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3436 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3038. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000948 -0.000000235 -0.000000499 2 9 -0.000001866 0.000002495 0.000000702 3 9 0.000000740 0.000000003 0.000000310 4 8 -0.000001499 0.000000074 -0.000000576 5 1 -0.000001637 0.000000597 -0.000000300 6 7 -0.000002460 -0.000000296 -0.000001165 7 7 -0.000001008 -0.000000493 -0.000000697 8 7 -0.000001315 -0.000000626 -0.000000901 9 7 0.000000665 -0.000000271 0.000000107 10 7 0.000003732 -0.000000725 0.000001069 11 6 -0.000001763 -0.000000308 -0.000000871 12 6 -0.000002117 -0.000000501 -0.000001156 13 6 -0.000000713 -0.000000792 -0.000000747 14 6 -0.000000712 -0.000000017 -0.000000329 15 6 -0.000000604 0.000000619 0.000000161 16 6 -0.000001286 0.000001296 0.000000235 17 6 -0.000001218 0.000001900 0.000000612 18 6 -0.000000468 0.000001884 0.000000922 19 6 0.000000188 0.000001325 0.000000797 20 6 0.000000085 0.000000623 0.000000431 21 6 -0.000000011 -0.000000134 -0.000000087 22 6 -0.000000058 -0.000000193 -0.000000112 23 6 -0.000000350 -0.000000345 -0.000000366 24 6 0.000000517 -0.000000339 -0.000000001 25 6 0.000001172 -0.000000429 0.000000216 26 6 0.000001037 -0.000000559 0.000000092 27 6 0.000001682 -0.000000633 0.000000310 28 6 0.000002504 -0.000000587 0.000000670 29 6 0.000002666 -0.000000457 0.000000800 30 6 0.000001999 -0.000000387 0.000000571 31 6 0.000003180 -0.000000656 0.000000912 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002489 -0.000000572 -0.000001330 34 1 -0.000001898 0.000001303 0.000000001 35 1 -0.000000409 0.000002431 0.000001254 36 1 0.000000615 -0.000000177 0.000000146 37 1 -0.000000640 -0.000000389 -0.000000490 38 1 0.000000407 -0.000000600 -0.000000180 39 1 0.000001575 -0.000000731 0.000000209 40 1 0.000003288 -0.000000417 0.000001077 41 1 0.000002114 -0.000000287 0.000000682 42 1 -0.000000075 -0.000000980 -0.000000604 43 1 -0.000000855 -0.000001253 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000010 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 80 DE= 1.23D-11 DEPred=-1.80D-12 R=-6.81D+00 Trust test=-6.81D+00 RLast= 5.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00111 0.00358 0.00518 0.00616 0.00950 Eigenvalues --- 0.01160 0.01329 0.01503 0.01620 0.01842 Eigenvalues --- 0.01871 0.01895 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02308 0.02429 0.02486 0.02501 0.02519 Eigenvalues --- 0.02723 0.03631 0.04716 0.05418 0.05505 Eigenvalues --- 0.05828 0.06330 0.06450 0.07276 0.07480 Eigenvalues --- 0.07916 0.08343 0.09109 0.11781 0.12717 Eigenvalues --- 0.14187 0.15743 0.15853 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16046 0.16107 Eigenvalues --- 0.16151 0.16797 0.19845 0.21878 0.22136 Eigenvalues --- 0.22934 0.22984 0.23422 0.23649 0.23759 Eigenvalues --- 0.23905 0.24257 0.24502 0.24902 0.24989 Eigenvalues --- 0.25079 0.25560 0.25876 0.26295 0.26854 Eigenvalues --- 0.28488 0.29376 0.32988 0.33785 0.34752 Eigenvalues --- 0.34952 0.35467 0.35576 0.35735 0.35841 Eigenvalues --- 0.35877 0.35922 0.35956 0.36129 0.36318 Eigenvalues --- 0.36383 0.36419 0.36639 0.38433 0.40606 Eigenvalues --- 0.41380 0.41607 0.42189 0.42863 0.43000 Eigenvalues --- 0.43813 0.45059 0.45827 0.46287 0.46402 Eigenvalues --- 0.47029 0.47188 0.47376 0.47887 0.49427 Eigenvalues --- 0.50769 0.52392 0.52497 0.52952 0.53444 Eigenvalues --- 0.54018 0.54806 0.56286 0.57190 0.58194 Eigenvalues --- 0.60606 0.67140 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.07558645D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10543400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.789246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343423 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080153 6.438973 12.146536 27 6 0 0.716236 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742715 9.176967 12.534287 30 6 0 1.106052 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156508 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212614 5.375375 12.012434 39 1 0 0.565098 6.224204 14.213573 40 1 0 0.609980 10.237111 12.692024 41 1 0 1.260075 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389950 9.291675 40 H 7.134288 11.659331 8.201116 9.013818 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613782 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330776 9.733747 8.704092 27 C 10.177507 11.152510 11.402523 10.760305 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779392 40 H 9.905862 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302387 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778543 9.407319 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182571 12.209908 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517127 7.231906 43 H 7.762906 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561045 11.660789 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000875 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711362 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996591059 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644648647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000025 -0.000014 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000208 -0.000000526 2 9 -0.000001870 0.000002494 0.000000697 3 9 0.000000690 -0.000000024 0.000000260 4 8 -0.000001487 0.000000062 -0.000000553 5 1 -0.000001632 0.000000609 -0.000000305 6 7 -0.000002446 -0.000000297 -0.000001182 7 7 -0.000001035 -0.000000485 -0.000000700 8 7 -0.000001287 -0.000000644 -0.000000908 9 7 0.000000661 -0.000000253 0.000000107 10 7 0.000003738 -0.000000723 0.000001080 11 6 -0.000001750 -0.000000306 -0.000000875 12 6 -0.000002151 -0.000000494 -0.000001120 13 6 -0.000000695 -0.000000788 -0.000000716 14 6 -0.000000731 -0.000000066 -0.000000290 15 6 -0.000000629 0.000000689 0.000000126 16 6 -0.000001318 0.000001283 0.000000207 17 6 -0.000001198 0.000001891 0.000000628 18 6 -0.000000456 0.000001911 0.000000925 19 6 0.000000210 0.000001228 0.000000838 20 6 0.000000129 0.000000713 0.000000440 21 6 0.000000011 -0.000000154 -0.000000121 22 6 -0.000000023 -0.000000211 -0.000000133 23 6 -0.000000362 -0.000000348 -0.000000332 24 6 0.000000478 -0.000000349 0.000000019 25 6 0.000001194 -0.000000426 0.000000220 26 6 0.000001037 -0.000000557 0.000000097 27 6 0.000001702 -0.000000624 0.000000309 28 6 0.000002513 -0.000000591 0.000000648 29 6 0.000002646 -0.000000463 0.000000807 30 6 0.000001996 -0.000000386 0.000000582 31 6 0.000003168 -0.000000655 0.000000898 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000569 -0.000001332 34 1 -0.000001904 0.000001306 -0.000000008 35 1 -0.000000415 0.000002439 0.000001251 36 1 0.000000622 -0.000000170 0.000000153 37 1 -0.000000639 -0.000000392 -0.000000475 38 1 0.000000422 -0.000000606 -0.000000189 39 1 0.000001581 -0.000000732 0.000000211 40 1 0.000003281 -0.000000422 0.000001074 41 1 0.000002101 -0.000000286 0.000000678 42 1 -0.000000078 -0.000000981 -0.000000603 43 1 -0.000000858 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001132 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 0.000000010 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 81 DE= 1.23D-11 DEPred=-1.79D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 ITU= 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00954 Eigenvalues --- 0.01162 0.01330 0.01504 0.01620 0.01842 Eigenvalues --- 0.01873 0.01896 0.01967 0.02090 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02290 Eigenvalues --- 0.02307 0.02426 0.02485 0.02502 0.02519 Eigenvalues --- 0.02724 0.03631 0.04713 0.05414 0.05506 Eigenvalues --- 0.05823 0.06332 0.06471 0.07275 0.07502 Eigenvalues --- 0.07916 0.08343 0.09106 0.11780 0.12716 Eigenvalues --- 0.14195 0.15750 0.15860 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16045 0.16107 Eigenvalues --- 0.16149 0.16802 0.19832 0.21871 0.22131 Eigenvalues --- 0.22927 0.22983 0.23419 0.23655 0.23764 Eigenvalues --- 0.23918 0.24259 0.24508 0.24901 0.24989 Eigenvalues --- 0.25097 0.25557 0.25875 0.26298 0.26856 Eigenvalues --- 0.28474 0.29380 0.32986 0.33831 0.34751 Eigenvalues --- 0.34955 0.35483 0.35604 0.35736 0.35842 Eigenvalues --- 0.35877 0.35924 0.35956 0.36133 0.36318 Eigenvalues --- 0.36389 0.36429 0.36639 0.38558 0.40614 Eigenvalues --- 0.41384 0.41607 0.42191 0.42841 0.42996 Eigenvalues --- 0.43804 0.45075 0.45847 0.46291 0.46417 Eigenvalues --- 0.47025 0.47193 0.47378 0.47896 0.49431 Eigenvalues --- 0.50771 0.52389 0.52497 0.52954 0.53436 Eigenvalues --- 0.54061 0.54810 0.56299 0.57202 0.58231 Eigenvalues --- 0.60608 0.67152 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.77549933D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08023441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.642013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533908 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099723 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080180 6.438975 12.146543 27 6 0 0.716265 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742689 9.176965 12.534282 30 6 0 1.106025 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156496 9.934288 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212665 5.375379 12.012445 39 1 0 0.565150 6.224207 14.213586 40 1 0 0.609932 10.237107 12.692014 41 1 0 1.260025 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406938 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773876 7.039623 6.336657 6.296869 26 C 4.664210 10.840427 8.388164 7.274276 7.200631 27 C 6.039631 12.015775 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535726 10.506211 10.526637 10.454161 32 H 8.272190 5.374257 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867801 8.766476 7.112872 7.025197 39 H 6.721670 12.865330 10.424416 9.389951 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589964 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853721 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512055 9.422645 4.060437 5.615745 39 H 13.397727 12.566288 11.566929 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745262 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217837 27 C 12.705763 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311016 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338418 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953585 9.990824 10.330789 9.733755 8.704097 27 C 10.177516 11.152523 11.402536 10.760314 9.787859 28 C 10.418491 11.292350 11.372660 10.634978 9.745448 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990054 10.095584 10.573037 10.066118 8.992888 39 H 11.052552 12.052046 12.362601 11.763462 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506169 8.302373 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941327 10.219995 10.600925 9.782794 8.441397 35 H 11.182586 12.209923 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517132 7.231913 43 H 7.762892 9.016755 9.382268 8.580195 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336395 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324226 8.848913 11.452092 39 H 2.665268 14.561040 11.660780 11.026894 13.171053 40 H 2.667109 13.162233 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896522 9.000859 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343423 8.858600 43 H 3.373228 6.062516 7.711340 9.831906 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746324 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995757259 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643814855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2897 848. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000948 -0.000000235 -0.000000500 2 9 -0.000001866 0.000002495 0.000000702 3 9 0.000000739 0.000000003 0.000000309 4 8 -0.000001500 0.000000074 -0.000000575 5 1 -0.000001637 0.000000597 -0.000000300 6 7 -0.000002460 -0.000000297 -0.000001164 7 7 -0.000001009 -0.000000493 -0.000000698 8 7 -0.000001313 -0.000000626 -0.000000900 9 7 0.000000665 -0.000000271 0.000000107 10 7 0.000003732 -0.000000724 0.000001070 11 6 -0.000001762 -0.000000308 -0.000000871 12 6 -0.000002118 -0.000000501 -0.000001157 13 6 -0.000000713 -0.000000792 -0.000000747 14 6 -0.000000712 -0.000000018 -0.000000329 15 6 -0.000000605 0.000000621 0.000000160 16 6 -0.000001287 0.000001296 0.000000235 17 6 -0.000001218 0.000001899 0.000000612 18 6 -0.000000467 0.000001886 0.000000923 19 6 0.000000189 0.000001322 0.000000799 20 6 0.000000086 0.000000625 0.000000430 21 6 -0.000000011 -0.000000134 -0.000000086 22 6 -0.000000057 -0.000000193 -0.000000113 23 6 -0.000000350 -0.000000344 -0.000000365 24 6 0.000000516 -0.000000339 -0.000000001 25 6 0.000001173 -0.000000429 0.000000216 26 6 0.000001037 -0.000000559 0.000000092 27 6 0.000001682 -0.000000634 0.000000311 28 6 0.000002504 -0.000000586 0.000000670 29 6 0.000002666 -0.000000457 0.000000800 30 6 0.000001999 -0.000000387 0.000000572 31 6 0.000003180 -0.000000657 0.000000911 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000571 -0.000001330 34 1 -0.000001898 0.000001303 0.000000001 35 1 -0.000000409 0.000002431 0.000001254 36 1 0.000000616 -0.000000177 0.000000146 37 1 -0.000000640 -0.000000389 -0.000000489 38 1 0.000000407 -0.000000600 -0.000000180 39 1 0.000001575 -0.000000731 0.000000209 40 1 0.000003287 -0.000000417 0.000001077 41 1 0.000002113 -0.000000287 0.000000682 42 1 -0.000000075 -0.000000980 -0.000000604 43 1 -0.000000855 -0.000001253 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000010 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 82 DE= 5.46D-12 DEPred=-1.64D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 ITU= 1 0 Eigenvalues --- 0.00110 0.00358 0.00519 0.00616 0.00950 Eigenvalues --- 0.01160 0.01328 0.01503 0.01620 0.01842 Eigenvalues --- 0.01871 0.01895 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02309 0.02430 0.02486 0.02501 0.02520 Eigenvalues --- 0.02724 0.03631 0.04717 0.05419 0.05505 Eigenvalues --- 0.05828 0.06333 0.06450 0.07276 0.07483 Eigenvalues --- 0.07917 0.08343 0.09109 0.11779 0.12716 Eigenvalues --- 0.14185 0.15741 0.15853 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16046 0.16107 Eigenvalues --- 0.16151 0.16805 0.19847 0.21875 0.22135 Eigenvalues --- 0.22933 0.22983 0.23428 0.23648 0.23760 Eigenvalues --- 0.23906 0.24258 0.24504 0.24901 0.24989 Eigenvalues --- 0.25081 0.25563 0.25876 0.26298 0.26874 Eigenvalues --- 0.28493 0.29392 0.32992 0.33788 0.34753 Eigenvalues --- 0.34954 0.35465 0.35577 0.35735 0.35842 Eigenvalues --- 0.35877 0.35922 0.35956 0.36130 0.36318 Eigenvalues --- 0.36388 0.36420 0.36639 0.38436 0.40611 Eigenvalues --- 0.41375 0.41610 0.42192 0.42871 0.43003 Eigenvalues --- 0.43809 0.45061 0.45832 0.46286 0.46406 Eigenvalues --- 0.47035 0.47192 0.47379 0.47891 0.49436 Eigenvalues --- 0.50770 0.52394 0.52498 0.52955 0.53442 Eigenvalues --- 0.54023 0.54803 0.56292 0.57198 0.58200 Eigenvalues --- 0.60612 0.67141 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.87985375D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10435592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.629414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080153 6.438973 12.146537 27 6 0 0.716236 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591489 29 6 0 0.742715 9.176967 12.534287 30 6 0 1.106052 8.695201 11.291794 31 6 0 0.168953 8.774646 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212615 5.375375 12.012434 39 1 0 0.565099 6.224204 14.213574 40 1 0 0.609979 10.237111 12.692024 41 1 0 1.260074 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389950 9.291675 40 H 7.134288 11.659331 8.201117 9.013818 8.989847 41 H 4.953064 9.381376 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406740 8.935249 41 H 9.921538 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841955 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330776 9.733747 8.704092 27 C 10.177507 11.152510 11.402523 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261438 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052539 12.052028 12.362584 11.763450 10.779392 40 H 9.905861 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302386 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600921 9.782797 8.441401 35 H 11.182571 12.209908 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528857 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848897 11.452070 39 H 2.665268 14.561045 11.660789 11.026880 13.171032 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000875 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711362 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996576119 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644633707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000024 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3047 2919. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3314 2647. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000209 -0.000000526 2 9 -0.000001870 0.000002494 0.000000697 3 9 0.000000691 -0.000000023 0.000000261 4 8 -0.000001488 0.000000062 -0.000000554 5 1 -0.000001632 0.000000609 -0.000000305 6 7 -0.000002447 -0.000000297 -0.000001181 7 7 -0.000001035 -0.000000486 -0.000000700 8 7 -0.000001287 -0.000000643 -0.000000906 9 7 0.000000661 -0.000000254 0.000000107 10 7 0.000003737 -0.000000723 0.000001080 11 6 -0.000001749 -0.000000306 -0.000000876 12 6 -0.000002151 -0.000000494 -0.000001122 13 6 -0.000000695 -0.000000788 -0.000000718 14 6 -0.000000730 -0.000000065 -0.000000292 15 6 -0.000000630 0.000000688 0.000000126 16 6 -0.000001317 0.000001283 0.000000208 17 6 -0.000001198 0.000001891 0.000000627 18 6 -0.000000456 0.000001912 0.000000925 19 6 0.000000210 0.000001229 0.000000837 20 6 0.000000128 0.000000711 0.000000439 21 6 0.000000011 -0.000000153 -0.000000119 22 6 -0.000000023 -0.000000210 -0.000000133 23 6 -0.000000362 -0.000000347 -0.000000332 24 6 0.000000478 -0.000000349 0.000000017 25 6 0.000001194 -0.000000427 0.000000220 26 6 0.000001037 -0.000000557 0.000000097 27 6 0.000001701 -0.000000624 0.000000309 28 6 0.000002513 -0.000000590 0.000000650 29 6 0.000002646 -0.000000463 0.000000806 30 6 0.000001996 -0.000000385 0.000000582 31 6 0.000003169 -0.000000655 0.000000898 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002491 -0.000000568 -0.000001332 34 1 -0.000001904 0.000001307 -0.000000008 35 1 -0.000000415 0.000002438 0.000001251 36 1 0.000000622 -0.000000170 0.000000153 37 1 -0.000000639 -0.000000392 -0.000000476 38 1 0.000000422 -0.000000605 -0.000000189 39 1 0.000001581 -0.000000732 0.000000211 40 1 0.000003282 -0.000000422 0.000001074 41 1 0.000002101 -0.000000286 0.000000678 42 1 -0.000000078 -0.000000981 -0.000000603 43 1 -0.000000859 -0.000001250 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 83 DE= -3.37D-11 DEPred=-1.63D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 ITU= -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00953 Eigenvalues --- 0.01162 0.01329 0.01504 0.01620 0.01842 Eigenvalues --- 0.01873 0.01896 0.01966 0.02090 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02308 0.02427 0.02486 0.02502 0.02519 Eigenvalues --- 0.02725 0.03632 0.04713 0.05415 0.05506 Eigenvalues --- 0.05823 0.06335 0.06470 0.07276 0.07504 Eigenvalues --- 0.07917 0.08343 0.09106 0.11778 0.12716 Eigenvalues --- 0.14192 0.15748 0.15859 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16045 0.16108 Eigenvalues --- 0.16150 0.16810 0.19834 0.21869 0.22131 Eigenvalues --- 0.22927 0.22982 0.23425 0.23654 0.23764 Eigenvalues --- 0.23919 0.24260 0.24510 0.24899 0.24990 Eigenvalues --- 0.25098 0.25560 0.25876 0.26301 0.26876 Eigenvalues --- 0.28480 0.29395 0.32989 0.33832 0.34752 Eigenvalues --- 0.34956 0.35481 0.35603 0.35736 0.35843 Eigenvalues --- 0.35877 0.35924 0.35956 0.36133 0.36319 Eigenvalues --- 0.36394 0.36431 0.36640 0.38555 0.40618 Eigenvalues --- 0.41378 0.41611 0.42194 0.42850 0.42999 Eigenvalues --- 0.43800 0.45076 0.45852 0.46290 0.46420 Eigenvalues --- 0.47031 0.47197 0.47381 0.47899 0.49439 Eigenvalues --- 0.50773 0.52391 0.52498 0.52957 0.53434 Eigenvalues --- 0.54064 0.54805 0.56305 0.57209 0.58235 Eigenvalues --- 0.60614 0.67153 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.62193705D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08021983D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.501244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362760 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099723 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080179 6.438975 12.146543 27 6 0 0.716264 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742690 9.176965 12.534282 30 6 0 1.106025 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156496 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212663 5.375379 12.012445 39 1 0 0.565149 6.224206 14.213586 40 1 0 0.609933 10.237107 12.692014 41 1 0 1.260027 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840426 8.388164 7.274276 7.200631 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535726 10.506210 10.526637 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056387 33 H 5.035109 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867801 8.766476 7.112872 7.025197 39 H 6.721670 12.865330 10.424416 9.389951 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589964 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248686 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138331 10.512055 9.422645 4.060437 5.615745 39 H 13.397727 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151704 10.537403 4.841585 3.482304 41 H 10.143555 8.745262 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217837 27 C 12.705763 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311017 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028722 6.722763 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990824 10.330789 9.733755 8.704096 27 C 10.177516 11.152522 11.402536 10.760314 9.787859 28 C 10.418491 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451616 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990054 10.095583 10.573036 10.066117 8.992888 39 H 11.052552 12.052046 12.362600 11.763462 10.779398 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506169 8.302373 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778544 9.407321 34 H 8.941327 10.219995 10.600925 9.782794 8.441397 35 H 11.182586 12.209923 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762892 9.016755 9.382268 8.580195 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324226 8.848913 11.452091 39 H 2.665268 14.561040 11.660780 11.026893 13.171052 40 H 2.667109 13.162233 11.397444 10.301404 11.126086 41 H 4.583271 10.751607 8.964010 7.896522 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343423 8.858599 43 H 3.373228 6.062516 7.711341 9.831907 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746324 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995766323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643823920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000023 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3314 2647. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 -0.000000235 -0.000000501 2 9 -0.000001866 0.000002495 0.000000702 3 9 0.000000738 0.000000003 0.000000309 4 8 -0.000001500 0.000000074 -0.000000575 5 1 -0.000001636 0.000000597 -0.000000300 6 7 -0.000002460 -0.000000297 -0.000001163 7 7 -0.000001011 -0.000000493 -0.000000698 8 7 -0.000001312 -0.000000626 -0.000000899 9 7 0.000000664 -0.000000271 0.000000107 10 7 0.000003732 -0.000000724 0.000001071 11 6 -0.000001761 -0.000000307 -0.000000871 12 6 -0.000002120 -0.000000502 -0.000001158 13 6 -0.000000712 -0.000000792 -0.000000748 14 6 -0.000000712 -0.000000020 -0.000000328 15 6 -0.000000605 0.000000624 0.000000159 16 6 -0.000001288 0.000001295 0.000000235 17 6 -0.000001218 0.000001898 0.000000611 18 6 -0.000000467 0.000001887 0.000000923 19 6 0.000000190 0.000001320 0.000000800 20 6 0.000000086 0.000000626 0.000000429 21 6 -0.000000011 -0.000000135 -0.000000085 22 6 -0.000000056 -0.000000192 -0.000000114 23 6 -0.000000351 -0.000000343 -0.000000363 24 6 0.000000515 -0.000000340 -0.000000002 25 6 0.000001173 -0.000000429 0.000000217 26 6 0.000001037 -0.000000559 0.000000092 27 6 0.000001683 -0.000000634 0.000000311 28 6 0.000002504 -0.000000586 0.000000671 29 6 0.000002665 -0.000000457 0.000000800 30 6 0.000001999 -0.000000387 0.000000572 31 6 0.000003181 -0.000000657 0.000000910 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000571 -0.000001330 34 1 -0.000001898 0.000001303 0.000000001 35 1 -0.000000409 0.000002431 0.000001254 36 1 0.000000616 -0.000000177 0.000000145 37 1 -0.000000640 -0.000000389 -0.000000489 38 1 0.000000408 -0.000000600 -0.000000180 39 1 0.000001575 -0.000000731 0.000000209 40 1 0.000003287 -0.000000417 0.000001077 41 1 0.000002113 -0.000000287 0.000000681 42 1 -0.000000075 -0.000000980 -0.000000604 43 1 -0.000000856 -0.000001253 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000009 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 84 DE= 2.23D-11 DEPred=-1.50D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00519 0.00616 0.00949 Eigenvalues --- 0.01160 0.01327 0.01503 0.01620 0.01842 Eigenvalues --- 0.01871 0.01896 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02292 Eigenvalues --- 0.02310 0.02431 0.02486 0.02501 0.02520 Eigenvalues --- 0.02725 0.03631 0.04717 0.05420 0.05505 Eigenvalues --- 0.05828 0.06336 0.06451 0.07277 0.07485 Eigenvalues --- 0.07917 0.08343 0.09109 0.11777 0.12716 Eigenvalues --- 0.14183 0.15740 0.15853 0.15973 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16047 0.16108 Eigenvalues --- 0.16151 0.16812 0.19849 0.21873 0.22135 Eigenvalues --- 0.22932 0.22983 0.23433 0.23647 0.23760 Eigenvalues --- 0.23908 0.24258 0.24506 0.24900 0.24989 Eigenvalues --- 0.25082 0.25567 0.25877 0.26301 0.26893 Eigenvalues --- 0.28499 0.29407 0.32995 0.33792 0.34755 Eigenvalues --- 0.34955 0.35464 0.35577 0.35735 0.35843 Eigenvalues --- 0.35877 0.35923 0.35956 0.36130 0.36319 Eigenvalues --- 0.36393 0.36422 0.36640 0.38438 0.40616 Eigenvalues --- 0.41370 0.41614 0.42195 0.42878 0.43006 Eigenvalues --- 0.43805 0.45063 0.45837 0.46284 0.46410 Eigenvalues --- 0.47041 0.47195 0.47381 0.47894 0.49444 Eigenvalues --- 0.50772 0.52395 0.52500 0.52959 0.53440 Eigenvalues --- 0.54028 0.54799 0.56298 0.57206 0.58205 Eigenvalues --- 0.60619 0.67142 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.71132427D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10338184D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.489621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423054 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080154 6.438973 12.146537 27 6 0 0.716237 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742714 9.176967 12.534287 30 6 0 1.106051 8.695201 11.291794 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259819 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212616 5.375375 12.012434 39 1 0 0.565100 6.224204 14.213574 40 1 0 0.609978 10.237111 12.692023 41 1 0 1.260073 9.375413 10.467610 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389950 9.291675 40 H 7.134288 11.659331 8.201117 9.013818 8.989846 41 H 4.953064 9.381376 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138339 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555290 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860158 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483821 9.146797 8.406740 8.935249 41 H 9.921539 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052539 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617338 10.443690 9.568372 8.814513 41 H 7.506178 8.302386 8.221524 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782796 8.441401 35 H 11.182571 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528857 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580190 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848898 11.452070 39 H 2.665268 14.561045 11.660789 11.026880 13.171032 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343435 8.858589 43 H 3.373228 6.062518 7.711362 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996562557 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644620145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000023 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3307 1150. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3436 1157. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 -0.000000210 -0.000000526 2 9 -0.000001871 0.000002493 0.000000698 3 9 0.000000692 -0.000000022 0.000000262 4 8 -0.000001489 0.000000063 -0.000000554 5 1 -0.000001631 0.000000608 -0.000000305 6 7 -0.000002447 -0.000000296 -0.000001180 7 7 -0.000001035 -0.000000487 -0.000000701 8 7 -0.000001287 -0.000000642 -0.000000905 9 7 0.000000661 -0.000000255 0.000000108 10 7 0.000003737 -0.000000723 0.000001081 11 6 -0.000001749 -0.000000306 -0.000000877 12 6 -0.000002151 -0.000000495 -0.000001124 13 6 -0.000000694 -0.000000789 -0.000000719 14 6 -0.000000729 -0.000000065 -0.000000293 15 6 -0.000000630 0.000000687 0.000000126 16 6 -0.000001316 0.000001283 0.000000209 17 6 -0.000001199 0.000001891 0.000000627 18 6 -0.000000456 0.000001912 0.000000925 19 6 0.000000209 0.000001231 0.000000836 20 6 0.000000126 0.000000709 0.000000439 21 6 0.000000010 -0.000000153 -0.000000117 22 6 -0.000000024 -0.000000210 -0.000000134 23 6 -0.000000362 -0.000000347 -0.000000332 24 6 0.000000479 -0.000000349 0.000000016 25 6 0.000001193 -0.000000427 0.000000221 26 6 0.000001037 -0.000000558 0.000000097 27 6 0.000001701 -0.000000625 0.000000309 28 6 0.000002512 -0.000000590 0.000000651 29 6 0.000002647 -0.000000463 0.000000806 30 6 0.000001996 -0.000000385 0.000000582 31 6 0.000003169 -0.000000656 0.000000897 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002490 -0.000000568 -0.000001332 34 1 -0.000001904 0.000001307 -0.000000008 35 1 -0.000000414 0.000002438 0.000001251 36 1 0.000000622 -0.000000171 0.000000153 37 1 -0.000000639 -0.000000392 -0.000000476 38 1 0.000000421 -0.000000605 -0.000000188 39 1 0.000001581 -0.000000732 0.000000211 40 1 0.000003282 -0.000000422 0.000001074 41 1 0.000002101 -0.000000286 0.000000678 42 1 -0.000000078 -0.000000982 -0.000000604 43 1 -0.000000859 -0.000001250 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 85 DE= -1.14D-11 DEPred=-1.49D-12 R= 7.63D+00 Trust test= 7.63D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00952 Eigenvalues --- 0.01162 0.01328 0.01504 0.01621 0.01842 Eigenvalues --- 0.01872 0.01896 0.01966 0.02090 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02308 0.02428 0.02486 0.02502 0.02520 Eigenvalues --- 0.02726 0.03632 0.04714 0.05416 0.05506 Eigenvalues --- 0.05823 0.06339 0.06470 0.07277 0.07506 Eigenvalues --- 0.07917 0.08343 0.09106 0.11776 0.12716 Eigenvalues --- 0.14190 0.15746 0.15859 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16045 0.16108 Eigenvalues --- 0.16150 0.16817 0.19837 0.21867 0.22131 Eigenvalues --- 0.22926 0.22982 0.23431 0.23653 0.23764 Eigenvalues --- 0.23920 0.24261 0.24512 0.24898 0.24990 Eigenvalues --- 0.25099 0.25564 0.25877 0.26304 0.26895 Eigenvalues --- 0.28487 0.29410 0.32993 0.33834 0.34753 Eigenvalues --- 0.34958 0.35479 0.35602 0.35736 0.35844 Eigenvalues --- 0.35877 0.35924 0.35956 0.36133 0.36319 Eigenvalues --- 0.36397 0.36433 0.36641 0.38553 0.40623 Eigenvalues --- 0.41372 0.41614 0.42196 0.42859 0.43001 Eigenvalues --- 0.43796 0.45077 0.45856 0.46288 0.46423 Eigenvalues --- 0.47038 0.47200 0.47383 0.47903 0.49447 Eigenvalues --- 0.50774 0.52392 0.52500 0.52960 0.53433 Eigenvalues --- 0.54068 0.54801 0.56309 0.57217 0.58239 Eigenvalues --- 0.60621 0.67154 1.28896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.48772953D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08023106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.377272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421512 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873586 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080179 6.438975 12.146543 27 6 0 0.716264 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742690 9.176965 12.534282 30 6 0 1.106026 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212662 5.375379 12.012445 39 1 0 0.565148 6.224206 14.213586 40 1 0 0.609935 10.237107 12.692014 41 1 0 1.260028 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030327 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840426 8.388165 7.274276 7.200631 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056387 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867800 8.766476 7.112872 7.025197 39 H 6.721670 12.865329 10.424416 9.389951 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248686 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512055 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143555 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742964 25 C 10.327915 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705763 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311017 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483826 9.146805 8.406742 8.935247 41 H 9.921546 9.028722 6.722763 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451615 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990054 10.095583 10.573036 10.066117 8.992888 39 H 11.052552 12.052045 12.362600 11.763461 10.779397 40 H 9.905856 10.617330 10.443682 9.568368 8.814512 41 H 7.506169 8.302374 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945111 35 H 6.007708 7.073558 9.162075 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586797 10.937113 11.481710 10.778544 9.407321 34 H 8.941326 10.219995 10.600925 9.782794 8.441397 35 H 11.182585 12.209923 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561040 11.660780 11.026893 13.171052 40 H 2.667109 13.162233 11.397444 10.301405 11.126086 41 H 4.583271 10.751606 8.964010 7.896522 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343423 8.858599 43 H 3.373228 6.062516 7.711341 9.831907 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995774832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643832429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1950 719. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2144 1811. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 -0.000000235 -0.000000501 2 9 -0.000001866 0.000002495 0.000000702 3 9 0.000000738 0.000000003 0.000000308 4 8 -0.000001501 0.000000074 -0.000000574 5 1 -0.000001636 0.000000598 -0.000000300 6 7 -0.000002460 -0.000000298 -0.000001162 7 7 -0.000001012 -0.000000493 -0.000000698 8 7 -0.000001311 -0.000000626 -0.000000897 9 7 0.000000664 -0.000000271 0.000000107 10 7 0.000003732 -0.000000724 0.000001071 11 6 -0.000001760 -0.000000306 -0.000000871 12 6 -0.000002121 -0.000000502 -0.000001159 13 6 -0.000000711 -0.000000792 -0.000000748 14 6 -0.000000712 -0.000000021 -0.000000327 15 6 -0.000000606 0.000000625 0.000000157 16 6 -0.000001288 0.000001295 0.000000235 17 6 -0.000001218 0.000001898 0.000000611 18 6 -0.000000466 0.000001888 0.000000923 19 6 0.000000191 0.000001318 0.000000802 20 6 0.000000086 0.000000627 0.000000428 21 6 -0.000000011 -0.000000136 -0.000000085 22 6 -0.000000055 -0.000000192 -0.000000115 23 6 -0.000000351 -0.000000343 -0.000000362 24 6 0.000000514 -0.000000340 -0.000000002 25 6 0.000001174 -0.000000430 0.000000218 26 6 0.000001037 -0.000000558 0.000000091 27 6 0.000001683 -0.000000634 0.000000311 28 6 0.000002504 -0.000000586 0.000000671 29 6 0.000002665 -0.000000457 0.000000800 30 6 0.000001999 -0.000000387 0.000000573 31 6 0.000003181 -0.000000657 0.000000909 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000571 -0.000001330 34 1 -0.000001898 0.000001303 0.000000001 35 1 -0.000000409 0.000002431 0.000001254 36 1 0.000000616 -0.000000177 0.000000145 37 1 -0.000000640 -0.000000389 -0.000000489 38 1 0.000000408 -0.000000600 -0.000000180 39 1 0.000001575 -0.000000731 0.000000209 40 1 0.000003287 -0.000000417 0.000001077 41 1 0.000002113 -0.000000287 0.000000681 42 1 -0.000000075 -0.000000980 -0.000000604 43 1 -0.000000856 -0.000001253 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 86 DE= -1.59D-11 DEPred=-1.38D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00519 0.00616 0.00949 Eigenvalues --- 0.01160 0.01327 0.01503 0.01621 0.01842 Eigenvalues --- 0.01871 0.01896 0.01966 0.02092 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02292 Eigenvalues --- 0.02310 0.02432 0.02486 0.02502 0.02521 Eigenvalues --- 0.02726 0.03632 0.04717 0.05421 0.05506 Eigenvalues --- 0.05828 0.06340 0.06451 0.07278 0.07488 Eigenvalues --- 0.07918 0.08344 0.09108 0.11775 0.12715 Eigenvalues --- 0.14181 0.15738 0.15853 0.15973 0.15995 Eigenvalues --- 0.16004 0.16009 0.16026 0.16047 0.16108 Eigenvalues --- 0.16151 0.16820 0.19850 0.21871 0.22134 Eigenvalues --- 0.22931 0.22982 0.23439 0.23646 0.23760 Eigenvalues --- 0.23909 0.24259 0.24508 0.24898 0.24990 Eigenvalues --- 0.25084 0.25570 0.25878 0.26304 0.26911 Eigenvalues --- 0.28504 0.29422 0.32998 0.33795 0.34756 Eigenvalues --- 0.34957 0.35462 0.35578 0.35735 0.35844 Eigenvalues --- 0.35877 0.35923 0.35956 0.36131 0.36319 Eigenvalues --- 0.36398 0.36424 0.36641 0.38440 0.40621 Eigenvalues --- 0.41365 0.41617 0.42198 0.42884 0.43010 Eigenvalues --- 0.43800 0.45065 0.45842 0.46282 0.46415 Eigenvalues --- 0.47046 0.47199 0.47383 0.47898 0.49452 Eigenvalues --- 0.50773 0.52397 0.52501 0.52962 0.53439 Eigenvalues --- 0.54033 0.54795 0.56303 0.57213 0.58210 Eigenvalues --- 0.60625 0.67143 1.28889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.56475575D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10249723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.366430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362749 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423055 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345458 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080154 6.438973 12.146537 27 6 0 0.716237 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742714 9.176967 12.534287 30 6 0 1.106051 8.695201 11.291793 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042446 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344172 34 1 0 1.259819 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212617 5.375375 12.012434 39 1 0 0.565101 6.224204 14.213574 40 1 0 0.609977 10.237111 12.692023 41 1 0 1.260072 9.375413 10.467609 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125128 4.666938 4.576388 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867778 8.766479 7.112873 7.025188 39 H 6.721670 12.865309 10.424417 9.389950 9.291676 40 H 7.134288 11.659331 8.201117 9.013818 8.989846 41 H 4.953064 9.381375 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714835 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145720 12.893096 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138339 10.512065 9.422657 4.060438 5.615745 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555290 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017796 8.108758 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860158 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219605 9.409449 10.338411 40 H 12.354883 11.483821 9.146798 8.406740 8.935249 41 H 9.921539 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028464 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066107 8.992883 39 H 11.052540 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617338 10.443689 9.568371 8.814513 41 H 7.506178 8.302386 8.221524 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782796 8.441401 35 H 11.182571 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528857 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580191 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324237 8.848898 11.452070 39 H 2.665268 14.561045 11.660789 11.026881 13.171032 40 H 2.667109 13.162227 11.397439 10.301411 11.126095 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432019 10.343435 8.858589 43 H 3.373228 6.062518 7.711361 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996549985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644607573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000022 -0.000012 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2876 226. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 -0.000000210 -0.000000525 2 9 -0.000001871 0.000002493 0.000000698 3 9 0.000000693 -0.000000021 0.000000263 4 8 -0.000001490 0.000000064 -0.000000554 5 1 -0.000001631 0.000000608 -0.000000305 6 7 -0.000002447 -0.000000296 -0.000001179 7 7 -0.000001035 -0.000000488 -0.000000701 8 7 -0.000001287 -0.000000642 -0.000000903 9 7 0.000000661 -0.000000255 0.000000108 10 7 0.000003737 -0.000000723 0.000001081 11 6 -0.000001749 -0.000000305 -0.000000878 12 6 -0.000002151 -0.000000495 -0.000001125 13 6 -0.000000694 -0.000000789 -0.000000720 14 6 -0.000000728 -0.000000064 -0.000000294 15 6 -0.000000630 0.000000686 0.000000126 16 6 -0.000001315 0.000001283 0.000000210 17 6 -0.000001199 0.000001891 0.000000626 18 6 -0.000000456 0.000001912 0.000000925 19 6 0.000000209 0.000001232 0.000000836 20 6 0.000000124 0.000000707 0.000000438 21 6 0.000000009 -0.000000153 -0.000000115 22 6 -0.000000025 -0.000000209 -0.000000134 23 6 -0.000000361 -0.000000346 -0.000000332 24 6 0.000000480 -0.000000349 0.000000015 25 6 0.000001193 -0.000000427 0.000000221 26 6 0.000001037 -0.000000558 0.000000097 27 6 0.000001701 -0.000000626 0.000000309 28 6 0.000002512 -0.000000589 0.000000652 29 6 0.000002647 -0.000000463 0.000000806 30 6 0.000001996 -0.000000385 0.000000582 31 6 0.000003170 -0.000000656 0.000000896 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002490 -0.000000568 -0.000001332 34 1 -0.000001904 0.000001307 -0.000000008 35 1 -0.000000414 0.000002437 0.000001251 36 1 0.000000622 -0.000000171 0.000000152 37 1 -0.000000639 -0.000000392 -0.000000476 38 1 0.000000421 -0.000000605 -0.000000188 39 1 0.000001581 -0.000000732 0.000000211 40 1 0.000003282 -0.000000422 0.000001074 41 1 0.000002101 -0.000000286 0.000000678 42 1 -0.000000078 -0.000000982 -0.000000604 43 1 -0.000000859 -0.000001250 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 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 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 87 DE= 1.18D-11 DEPred=-1.37D-12 R=-8.65D+00 Trust test=-8.65D+00 RLast= 4.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00952 Eigenvalues --- 0.01163 0.01328 0.01504 0.01621 0.01842 Eigenvalues --- 0.01872 0.01896 0.01966 0.02090 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02291 Eigenvalues --- 0.02309 0.02429 0.02486 0.02502 0.02520 Eigenvalues --- 0.02727 0.03633 0.04714 0.05417 0.05507 Eigenvalues --- 0.05823 0.06342 0.06469 0.07278 0.07508 Eigenvalues --- 0.07918 0.08343 0.09105 0.11774 0.12715 Eigenvalues --- 0.14188 0.15744 0.15858 0.15972 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16046 0.16108 Eigenvalues --- 0.16150 0.16824 0.19839 0.21865 0.22130 Eigenvalues --- 0.22926 0.22981 0.23437 0.23651 0.23764 Eigenvalues --- 0.23920 0.24262 0.24513 0.24897 0.24990 Eigenvalues --- 0.25099 0.25567 0.25877 0.26307 0.26914 Eigenvalues --- 0.28492 0.29425 0.32996 0.33835 0.34754 Eigenvalues --- 0.34959 0.35477 0.35601 0.35736 0.35845 Eigenvalues --- 0.35877 0.35924 0.35957 0.36134 0.36320 Eigenvalues --- 0.36401 0.36436 0.36642 0.38550 0.40628 Eigenvalues --- 0.41367 0.41618 0.42199 0.42867 0.43004 Eigenvalues --- 0.43792 0.45079 0.45861 0.46287 0.46427 Eigenvalues --- 0.47043 0.47203 0.47385 0.47907 0.49455 Eigenvalues --- 0.50776 0.52394 0.52501 0.52963 0.53432 Eigenvalues --- 0.54072 0.54797 0.56314 0.57224 0.58242 Eigenvalues --- 0.60627 0.67155 1.28894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.36947609D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08026111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.267377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421513 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873586 6.227593 1.527513 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727327 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343431 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080178 6.438975 12.146543 27 6 0 0.716263 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742691 9.176965 12.534282 30 6 0 1.106026 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259816 6.266850 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212661 5.375379 12.012445 39 1 0 0.565147 6.224206 14.213586 40 1 0 0.609935 10.237107 12.692014 41 1 0 1.260029 9.375409 10.467599 42 1 0 4.721546 8.543475 5.030354 43 1 0 5.030327 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344998 30 C 4.997099 10.044884 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056387 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867800 8.766476 7.112872 7.025197 39 H 6.721670 12.865329 10.424416 9.389951 9.291683 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381361 5.927250 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868738 6.853720 13.663359 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268567 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248686 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512055 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483825 9.146805 8.406742 8.935247 41 H 9.921545 9.028722 6.722763 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077445 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451615 8.605319 30 C 8.164800 9.030066 9.062648 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028466 32 H 4.726007 4.843612 5.036866 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095583 10.573035 10.066117 8.992888 39 H 11.052551 12.052045 12.362600 11.763461 10.779397 40 H 9.905856 10.617331 10.443682 9.568368 8.814512 41 H 7.506169 8.302374 8.221513 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945111 35 H 6.007708 7.073558 9.162075 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441814 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586797 10.937114 11.481710 10.778544 9.407321 34 H 8.941326 10.219995 10.600925 9.782794 8.441397 35 H 11.182585 12.209922 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561040 11.660780 11.026893 13.171051 40 H 2.667109 13.162233 11.397444 10.301405 11.126086 41 H 4.583271 10.751606 8.964009 7.896523 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343423 8.858599 43 H 3.373228 6.062516 7.711342 9.831907 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995782936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643840533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000021 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3076 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 -0.000000235 -0.000000502 2 9 -0.000001866 0.000002495 0.000000702 3 9 0.000000737 0.000000003 0.000000307 4 8 -0.000001501 0.000000074 -0.000000573 5 1 -0.000001635 0.000000598 -0.000000301 6 7 -0.000002459 -0.000000298 -0.000001161 7 7 -0.000001013 -0.000000493 -0.000000699 8 7 -0.000001310 -0.000000626 -0.000000897 9 7 0.000000664 -0.000000271 0.000000107 10 7 0.000003732 -0.000000724 0.000001072 11 6 -0.000001759 -0.000000306 -0.000000871 12 6 -0.000002122 -0.000000502 -0.000001159 13 6 -0.000000711 -0.000000792 -0.000000748 14 6 -0.000000712 -0.000000022 -0.000000327 15 6 -0.000000607 0.000000627 0.000000156 16 6 -0.000001289 0.000001295 0.000000235 17 6 -0.000001218 0.000001897 0.000000611 18 6 -0.000000466 0.000001889 0.000000923 19 6 0.000000191 0.000001317 0.000000803 20 6 0.000000087 0.000000629 0.000000428 21 6 -0.000000011 -0.000000136 -0.000000084 22 6 -0.000000054 -0.000000191 -0.000000116 23 6 -0.000000351 -0.000000342 -0.000000361 24 6 0.000000514 -0.000000341 -0.000000003 25 6 0.000001174 -0.000000430 0.000000218 26 6 0.000001038 -0.000000558 0.000000091 27 6 0.000001684 -0.000000634 0.000000311 28 6 0.000002504 -0.000000585 0.000000671 29 6 0.000002665 -0.000000457 0.000000799 30 6 0.000001999 -0.000000387 0.000000573 31 6 0.000003181 -0.000000657 0.000000908 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000571 -0.000001330 34 1 -0.000001898 0.000001303 0.000000001 35 1 -0.000000409 0.000002431 0.000001254 36 1 0.000000616 -0.000000177 0.000000145 37 1 -0.000000640 -0.000000389 -0.000000489 38 1 0.000000408 -0.000000600 -0.000000180 39 1 0.000001575 -0.000000731 0.000000209 40 1 0.000003287 -0.000000417 0.000001077 41 1 0.000002112 -0.000000287 0.000000681 42 1 -0.000000075 -0.000000980 -0.000000604 43 1 -0.000000856 -0.000001253 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 88 DE= 3.68D-11 DEPred=-1.27D-12 R=-2.91D+01 Trust test=-2.91D+01 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00358 0.00519 0.00616 0.00948 Eigenvalues --- 0.01161 0.01326 0.01503 0.01621 0.01842 Eigenvalues --- 0.01870 0.01896 0.01966 0.02091 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02292 Eigenvalues --- 0.02311 0.02433 0.02486 0.02502 0.02522 Eigenvalues --- 0.02727 0.03632 0.04718 0.05422 0.05506 Eigenvalues --- 0.05828 0.06343 0.06451 0.07279 0.07490 Eigenvalues --- 0.07918 0.08344 0.09108 0.11773 0.12715 Eigenvalues --- 0.14179 0.15736 0.15853 0.15973 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16047 0.16109 Eigenvalues --- 0.16152 0.16827 0.19852 0.21870 0.22134 Eigenvalues --- 0.22930 0.22982 0.23444 0.23645 0.23760 Eigenvalues --- 0.23909 0.24260 0.24510 0.24897 0.24990 Eigenvalues --- 0.25085 0.25573 0.25878 0.26306 0.26929 Eigenvalues --- 0.28510 0.29437 0.33001 0.33799 0.34757 Eigenvalues --- 0.34958 0.35460 0.35578 0.35735 0.35845 Eigenvalues --- 0.35877 0.35923 0.35957 0.36131 0.36320 Eigenvalues --- 0.36402 0.36427 0.36642 0.38442 0.40625 Eigenvalues --- 0.41360 0.41620 0.42200 0.42890 0.43013 Eigenvalues --- 0.43796 0.45068 0.45846 0.46281 0.46419 Eigenvalues --- 0.47052 0.47202 0.47386 0.47903 0.49460 Eigenvalues --- 0.50775 0.52398 0.52502 0.52966 0.53437 Eigenvalues --- 0.54038 0.54791 0.56307 0.57221 0.58214 Eigenvalues --- 0.60631 0.67144 1.28887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.43631246D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.10168936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05611 D81 0.06569 -0.00000 0.00000 -0.00002 -0.00002 0.06567 D82 -3.07486 -0.00000 0.00000 -0.00002 -0.00002 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.257242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362749 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761367 5.897939 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423055 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345458 3.241151 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533900 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080155 6.438973 12.146537 27 6 0 0.716238 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742713 9.176967 12.534287 30 6 0 1.106050 8.695201 11.291793 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042446 8.095786 0.484969 33 1 0 4.637781 5.109139 3.344172 34 1 0 1.259819 6.266845 3.208682 35 1 0 -0.156507 9.934277 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212618 5.375375 12.012434 39 1 0 0.565102 6.224204 14.213574 40 1 0 0.609976 10.237111 12.692023 41 1 0 1.260071 9.375413 10.467609 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682372 11.604960 11 C 7.240079 5.125129 4.666938 4.576388 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773871 7.039623 6.336657 6.296868 26 C 4.664210 10.840411 8.388166 7.274276 7.200626 27 C 6.039632 12.015760 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345000 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218171 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867778 8.766479 7.112873 7.025188 39 H 6.721670 12.865309 10.424417 9.389950 9.291676 40 H 7.134288 11.659330 8.201117 9.013818 8.989846 41 H 4.953064 9.381375 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714835 3.436530 5.573321 12.890410 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463164 4.868737 6.853718 13.663353 19 C 5.522124 4.013404 4.463167 6.145720 12.893096 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658888 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091090 4.204592 3.500717 30 C 10.752888 9.498487 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248685 5.346470 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138339 10.512064 9.422657 4.060438 5.615745 39 H 13.397733 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555290 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040836 6.996531 6.141263 7.016348 26 C 11.447902 10.017796 8.108758 7.268901 8.217833 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860158 8.145838 7.311019 8.350759 39 H 13.580050 12.127117 10.219605 9.409449 10.338411 40 H 12.354883 11.483821 9.146798 8.406740 8.935249 41 H 9.921539 9.028716 6.722753 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372655 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028464 32 H 4.726006 4.843611 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990041 10.095566 10.573020 10.066107 8.992883 39 H 11.052540 12.052029 12.362584 11.763451 10.779392 40 H 9.905861 10.617338 10.443689 9.568371 8.814513 41 H 7.506178 8.302386 8.221524 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856770 5.044734 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070110 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782796 8.441400 35 H 11.182572 12.209909 12.128400 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528856 8.517127 7.231907 43 H 7.762905 9.016766 9.382271 8.580191 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324237 8.848898 11.452071 39 H 2.665268 14.561045 11.660789 11.026881 13.171033 40 H 2.667109 13.162227 11.397440 10.301411 11.126095 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432019 10.343435 8.858589 43 H 3.373228 6.062518 7.711361 9.831922 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996538343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644595932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000021 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 -0.000000211 -0.000000525 2 9 -0.000001871 0.000002493 0.000000698 3 9 0.000000694 -0.000000020 0.000000263 4 8 -0.000001491 0.000000064 -0.000000554 5 1 -0.000001630 0.000000608 -0.000000305 6 7 -0.000002448 -0.000000296 -0.000001178 7 7 -0.000001035 -0.000000489 -0.000000701 8 7 -0.000001287 -0.000000641 -0.000000902 9 7 0.000000660 -0.000000256 0.000000108 10 7 0.000003736 -0.000000723 0.000001081 11 6 -0.000001749 -0.000000305 -0.000000878 12 6 -0.000002151 -0.000000496 -0.000001126 13 6 -0.000000694 -0.000000789 -0.000000721 14 6 -0.000000727 -0.000000064 -0.000000296 15 6 -0.000000630 0.000000686 0.000000126 16 6 -0.000001315 0.000001284 0.000000211 17 6 -0.000001200 0.000001891 0.000000626 18 6 -0.000000456 0.000001912 0.000000926 19 6 0.000000209 0.000001233 0.000000835 20 6 0.000000123 0.000000706 0.000000438 21 6 0.000000008 -0.000000152 -0.000000113 22 6 -0.000000025 -0.000000209 -0.000000134 23 6 -0.000000361 -0.000000346 -0.000000332 24 6 0.000000481 -0.000000350 0.000000013 25 6 0.000001192 -0.000000428 0.000000221 26 6 0.000001037 -0.000000558 0.000000097 27 6 0.000001700 -0.000000626 0.000000310 28 6 0.000002511 -0.000000589 0.000000652 29 6 0.000002647 -0.000000462 0.000000806 30 6 0.000001996 -0.000000385 0.000000582 31 6 0.000003171 -0.000000656 0.000000896 32 1 -0.000001765 -0.000000163 -0.000000807 33 1 -0.000002490 -0.000000568 -0.000001332 34 1 -0.000001903 0.000001307 -0.000000008 35 1 -0.000000414 0.000002437 0.000001252 36 1 0.000000622 -0.000000172 0.000000152 37 1 -0.000000639 -0.000000392 -0.000000477 38 1 0.000000421 -0.000000604 -0.000000188 39 1 0.000001580 -0.000000732 0.000000211 40 1 0.000003282 -0.000000422 0.000001074 41 1 0.000002102 -0.000000287 0.000000678 42 1 -0.000000078 -0.000000982 -0.000000604 43 1 -0.000000859 -0.000001250 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000008 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 89 DE= -6.46D-11 DEPred=-1.26D-12 R= 5.14D+01 Trust test= 5.14D+01 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00108 0.00355 0.00525 0.00617 0.00951 Eigenvalues --- 0.01163 0.01327 0.01504 0.01621 0.01842 Eigenvalues --- 0.01872 0.01896 0.01966 0.02090 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02292 Eigenvalues --- 0.02309 0.02430 0.02486 0.02502 0.02521 Eigenvalues --- 0.02728 0.03633 0.04715 0.05418 0.05507 Eigenvalues --- 0.05823 0.06345 0.06469 0.07279 0.07510 Eigenvalues --- 0.07918 0.08343 0.09105 0.11773 0.12715 Eigenvalues --- 0.14186 0.15742 0.15858 0.15973 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16046 0.16109 Eigenvalues --- 0.16150 0.16831 0.19841 0.21864 0.22130 Eigenvalues --- 0.22925 0.22981 0.23443 0.23650 0.23764 Eigenvalues --- 0.23920 0.24263 0.24515 0.24896 0.24990 Eigenvalues --- 0.25100 0.25570 0.25878 0.26309 0.26932 Eigenvalues --- 0.28498 0.29440 0.32999 0.33836 0.34755 Eigenvalues --- 0.34960 0.35475 0.35600 0.35736 0.35846 Eigenvalues --- 0.35877 0.35924 0.35957 0.36134 0.36320 Eigenvalues --- 0.36404 0.36439 0.36643 0.38548 0.40632 Eigenvalues --- 0.41362 0.41621 0.42202 0.42874 0.43007 Eigenvalues --- 0.43788 0.45080 0.45865 0.46286 0.46432 Eigenvalues --- 0.47049 0.47206 0.47387 0.47911 0.49463 Eigenvalues --- 0.50777 0.52395 0.52503 0.52966 0.53431 Eigenvalues --- 0.54076 0.54794 0.56317 0.57231 0.58245 Eigenvalues --- 0.60633 0.67156 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.26460269D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08030701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.169398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234292 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421513 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873586 6.227593 1.527513 7 7 0 4.819754 8.234193 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922660 11 6 0 4.921963 7.579984 1.423057 12 6 0 4.727327 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056272 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343431 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080178 6.438975 12.146543 27 6 0 0.716263 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742691 9.176965 12.534282 30 6 0 1.106027 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042453 8.095781 0.484972 33 1 0 4.637774 5.109134 3.344173 34 1 0 1.259817 6.266850 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212660 5.375379 12.012444 39 1 0 0.565146 6.224206 14.213585 40 1 0 0.609936 10.237107 12.692015 41 1 0 1.260030 9.375409 10.467600 42 1 0 4.721546 8.543475 5.030354 43 1 0 5.030327 6.848474 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682372 11.604961 11 C 7.240078 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410237 4.357931 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039631 12.015773 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300773 11.299157 8.063896 8.381267 8.344999 30 C 4.997099 10.044884 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056387 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180605 5.083745 38 H 4.371180 10.867799 8.766476 7.112872 7.025196 39 H 6.721670 12.865328 10.424416 9.389951 9.291682 40 H 7.134288 11.659321 8.201121 9.013818 8.989842 41 H 4.953064 9.381361 5.927249 6.577711 6.589965 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755070 4.278880 4.389132 6.613785 13.684415 18 C 5.455487 4.463165 4.868738 6.853720 13.663358 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093570 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445872 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500717 30 C 10.752891 9.498490 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116579 35 H 6.248686 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512056 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566930 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197692 5.618531 4.709741 5.822223 24 C 8.972150 7.615485 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411799 28 C 12.950602 11.765077 9.605053 8.810098 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353480 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350764 39 H 13.580045 12.127110 10.219596 9.409448 10.338417 40 H 12.354889 11.483825 9.146805 8.406741 8.935247 41 H 9.921545 9.028722 6.722763 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077445 5.482471 4.278971 23 C 6.425017 7.621331 8.215992 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841959 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177515 11.152521 11.402535 10.760313 9.787859 28 C 10.418490 11.292350 11.372659 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451615 8.605319 30 C 8.164800 9.030066 9.062648 8.272148 7.356794 31 C 11.776945 12.603330 12.623065 11.864949 11.028466 32 H 4.726007 4.843612 5.036866 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095582 10.573035 10.066117 8.992888 39 H 11.052551 12.052045 12.362599 11.763461 10.779397 40 H 9.905856 10.617331 10.443682 9.568368 8.814512 41 H 7.506170 8.302374 8.221513 7.356869 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162074 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532838 5.242861 5.441814 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586797 10.937114 11.481710 10.778544 9.407321 34 H 8.941326 10.219994 10.600925 9.782794 8.441397 35 H 11.182585 12.209922 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336394 5.625358 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983002 10.088271 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561041 11.660781 11.026893 13.171051 40 H 2.667109 13.162233 11.397443 10.301405 11.126087 41 H 4.583271 10.751606 8.964009 7.896523 9.000861 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302555 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343424 8.858599 43 H 3.373228 6.062516 7.711342 9.831908 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995790640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643848237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000020 0.000011 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2398 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2346 2149. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000929 -0.000000240 -0.000000576 2 9 -0.000001860 0.000002506 0.000000718 3 9 0.000000758 0.000000005 0.000000317 4 8 -0.000001482 0.000000082 -0.000000570 5 1 -0.000001655 0.000000594 -0.000000298 6 7 -0.000002459 -0.000000298 -0.000001169 7 7 -0.000001019 -0.000000505 -0.000000692 8 7 -0.000001305 -0.000000615 -0.000000904 9 7 0.000000664 -0.000000167 0.000000081 10 7 0.000003727 -0.000000718 0.000001086 11 6 -0.000001759 -0.000000302 -0.000000869 12 6 -0.000002122 -0.000000496 -0.000001152 13 6 -0.000000717 -0.000000803 -0.000000761 14 6 -0.000000677 -0.000000025 -0.000000388 15 6 -0.000000644 0.000000683 0.000000124 16 6 -0.000001298 0.000001283 0.000000236 17 6 -0.000001187 0.000001989 0.000000617 18 6 -0.000000365 0.000002068 0.000001029 19 6 0.000000157 0.000000851 0.000000778 20 6 -0.000000020 0.000000801 0.000000323 21 6 0.000000016 -0.000000112 -0.000000154 22 6 -0.000000071 -0.000000253 -0.000000077 23 6 -0.000000362 -0.000000377 -0.000000312 24 6 0.000000503 -0.000000391 0.000000053 25 6 0.000001169 -0.000000412 0.000000230 26 6 0.000001024 -0.000000577 0.000000138 27 6 0.000001670 -0.000000571 0.000000327 28 6 0.000002493 -0.000000575 0.000000707 29 6 0.000002657 -0.000000492 0.000000853 30 6 0.000001996 -0.000000350 0.000000583 31 6 0.000003211 -0.000000696 0.000000807 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002488 -0.000000576 -0.000001329 34 1 -0.000001896 0.000001299 0.000000002 35 1 -0.000000398 0.000002404 0.000001274 36 1 0.000000614 -0.000000139 0.000000154 37 1 -0.000000647 -0.000000423 -0.000000463 38 1 0.000000408 -0.000000616 -0.000000191 39 1 0.000001574 -0.000000731 0.000000194 40 1 0.000003294 -0.000000424 0.000001069 41 1 0.000002119 -0.000000284 0.000000670 42 1 -0.000000075 -0.000000974 -0.000000599 43 1 -0.000000853 -0.000001258 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003727 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000035 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 90 DE= 5.59D-11 DEPred=-1.17D-12 R=-4.78D+01 Trust test=-4.78D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00115 0.00357 0.00519 0.00616 0.00935 Eigenvalues --- 0.01160 0.01326 0.01505 0.01620 0.01842 Eigenvalues --- 0.01876 0.01900 0.01966 0.02092 0.02119 Eigenvalues --- 0.02127 0.02146 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02292 Eigenvalues --- 0.02316 0.02437 0.02486 0.02502 0.02526 Eigenvalues --- 0.02728 0.03633 0.04717 0.05422 0.05500 Eigenvalues --- 0.05835 0.06343 0.06435 0.07283 0.07455 Eigenvalues --- 0.07919 0.08343 0.09103 0.11782 0.12718 Eigenvalues --- 0.14184 0.15726 0.15839 0.15974 0.15997 Eigenvalues --- 0.16004 0.16008 0.16026 0.16046 0.16103 Eigenvalues --- 0.16141 0.16840 0.19859 0.21873 0.22137 Eigenvalues --- 0.22914 0.22980 0.23462 0.23639 0.23764 Eigenvalues --- 0.23895 0.24246 0.24505 0.24900 0.24991 Eigenvalues --- 0.25075 0.25578 0.25879 0.26310 0.26946 Eigenvalues --- 0.28510 0.29454 0.32950 0.33759 0.34724 Eigenvalues --- 0.34965 0.35407 0.35548 0.35733 0.35845 Eigenvalues --- 0.35877 0.35922 0.35957 0.36137 0.36324 Eigenvalues --- 0.36405 0.36425 0.36646 0.38352 0.40619 Eigenvalues --- 0.41316 0.41615 0.42217 0.42899 0.43024 Eigenvalues --- 0.43780 0.45104 0.45916 0.46278 0.46482 Eigenvalues --- 0.47047 0.47224 0.47382 0.47912 0.49422 Eigenvalues --- 0.50832 0.52389 0.52501 0.52988 0.53445 Eigenvalues --- 0.53809 0.54763 0.56265 0.57259 0.58252 Eigenvalues --- 0.60648 0.67151 1.28876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.08180866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15413450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 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2.09452 A64 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 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0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94978 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 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0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.653683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234308 5.342314 7.762460 2 9 0 -0.198567 7.362740 1.421525 3 9 0 2.998688 10.100562 4.847678 4 8 0 2.761374 5.897939 5.089917 5 1 0 1.817868 5.707474 5.021253 6 7 0 4.873585 6.227602 1.527507 7 7 0 4.819746 8.234203 2.561546 8 7 0 4.705051 7.231196 3.459928 9 7 0 1.903806 7.715300 8.766796 10 7 0 -0.137038 9.173429 15.922654 11 6 0 4.921953 7.579994 1.423051 12 6 0 4.727333 6.046986 2.824480 13 6 0 4.442728 7.513023 4.846431 14 6 0 2.948312 7.290980 5.173660 15 6 0 2.060760 8.056268 4.149318 16 6 0 1.277396 7.345454 3.241156 17 6 0 0.552531 8.055217 2.301459 18 6 0 0.533893 9.447128 2.278536 19 6 0 1.343417 10.150883 3.152195 20 6 0 2.099716 9.442018 4.040773 21 6 0 2.594264 7.819432 6.500906 22 6 0 2.235041 7.103524 7.621655 23 6 0 1.793064 5.501510 9.374240 24 6 0 1.660241 6.846266 9.749058 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080135 6.438972 12.146532 27 6 0 0.716216 6.910696 13.393866 28 6 0 0.545610 8.283467 13.591488 29 6 0 0.742731 9.176969 12.534290 30 6 0 1.106069 8.695202 11.291797 31 6 0 0.168948 8.774647 14.878379 32 1 0 5.042436 8.095791 0.484965 33 1 0 4.637789 5.109143 3.344170 34 1 0 1.259822 6.266841 3.208687 35 1 0 -0.156516 9.934268 1.596499 36 1 0 2.603949 8.893405 6.620754 37 1 0 1.641141 4.627629 9.985840 38 1 0 1.212582 5.375372 12.012427 39 1 0 0.565063 6.224202 14.213565 40 1 0 0.610008 10.237114 12.692029 41 1 0 1.260106 9.375415 10.467617 42 1 0 4.721547 8.543484 5.030349 43 1 0 5.030337 6.848486 5.476369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085792 0.000000 3 F 5.632154 5.427397 0.000000 4 O 2.780109 4.935990 4.216283 0.000000 5 H 2.796601 4.445668 4.552328 0.964985 0.000000 6 N 6.828188 5.198701 5.434942 4.154621 4.670568 7 N 6.488221 5.219440 3.467845 4.010945 4.630960 8 N 5.308882 5.312048 3.615355 2.865714 3.618742 9 N 2.597881 7.648351 4.716750 4.190186 4.250628 10 N 9.321453 14.613867 11.547616 11.682372 11.604957 11 C 7.240080 5.125127 4.666935 4.576387 5.107714 12 C 5.576324 5.288098 4.849023 3.003234 3.661430 13 C 4.253507 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522218 3.609209 2.355113 2.456414 2.517162 16 C 5.036908 2.343036 3.624140 2.777663 2.478676 17 C 6.325405 1.348316 4.080485 4.160329 3.809233 18 C 7.057927 2.369734 3.619763 5.046016 4.812079 19 C 6.720905 3.625834 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803070 5.814515 2.846099 2.389759 2.693052 22 C 1.766830 6.665677 4.154557 2.853096 2.980785 23 C 1.678652 8.406928 6.564645 4.410238 4.357927 24 C 2.556950 8.548082 6.033690 4.880513 4.865576 25 C 3.983416 9.773864 7.039625 6.336658 6.296865 26 C 4.664211 10.840397 8.388168 7.274276 7.200621 27 C 6.039633 12.015745 9.403311 8.611848 8.530066 28 C 6.743860 12.227409 9.261406 9.103684 9.038988 29 C 6.300773 11.299160 8.063893 8.381267 8.345001 30 C 4.997100 10.044890 6.861758 7.002002 6.982328 31 C 8.165961 13.535710 10.506209 10.526638 10.454157 32 H 8.272191 5.374255 5.218168 5.589220 6.056386 33 H 5.035115 5.671473 5.464564 2.681561 3.335051 34 H 4.747759 2.553789 4.517452 2.435113 1.977297 35 H 8.051159 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101558 2.181020 3.367649 3.650545 37 H 2.409573 9.176756 7.628672 5.180605 5.083740 38 H 4.371182 10.867758 8.766483 7.112874 7.025181 39 H 6.721671 12.865290 10.424420 9.389951 9.291669 40 H 7.134289 11.659335 8.201115 9.013819 8.989848 41 H 4.953064 9.381384 5.927244 6.577712 6.589974 42 H 4.888587 6.214924 2.329399 3.293134 4.058866 43 H 3.913125 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020314 0.000000 10 N 15.524319 14.281843 13.510649 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787245 14.317783 13 C 3.585136 2.425478 1.438969 4.675072 12.100161 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188210 2.854520 4.632709 12.028707 16 C 4.137482 3.714834 3.436530 5.573318 12.890404 17 C 4.755069 4.278879 4.389133 6.613779 13.684402 18 C 5.455485 4.463162 4.868737 6.853715 13.663345 19 C 5.522122 4.013401 4.463166 6.145717 12.893090 20 C 4.933896 3.323476 3.465961 5.035397 12.093564 21 C 5.697712 4.543497 3.748199 2.371040 9.902658 22 C 6.698342 5.793430 4.841200 1.339901 8.877942 23 C 8.460971 7.939849 6.815465 2.298286 7.751775 24 C 8.848854 7.973027 6.998014 1.333935 6.838069 25 C 10.268570 9.273354 8.358856 2.431347 5.370643 26 C 11.278237 10.444113 9.445885 3.705410 4.818491 27 C 12.592093 11.658893 10.709653 4.844331 3.498967 28 C 12.980662 11.829213 11.002579 5.044320 2.586962 29 C 12.120725 10.815104 10.091088 4.204591 3.500716 30 C 10.752887 9.498484 8.742664 2.823513 4.818594 31 C 14.382865 13.176735 12.383032 6.440760 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608449 14.054738 34 H 3.985874 4.118539 3.586462 5.779734 13.116570 35 H 6.248684 5.346468 5.866328 7.783438 14.346358 36 H 6.180527 4.671346 4.143476 2.546296 9.701379 37 H 9.195216 8.844831 7.665092 3.329981 7.685830 38 H 11.138347 10.512073 9.422667 4.060440 5.615744 39 H 13.397740 12.566303 11.566946 5.803697 3.480211 40 H 12.605587 11.151692 10.537392 4.841583 3.482304 41 H 10.143545 8.745247 8.097717 2.462341 5.634735 42 H 4.201943 2.490037 2.046606 4.752535 11.943408 43 H 4.000447 3.234308 2.078055 4.620982 11.884107 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980678 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709677 3.553072 2.555290 1.394158 17 C 4.482108 4.662136 4.680224 3.817508 2.385234 18 C 4.844907 5.426229 5.061012 4.342826 2.786690 19 C 4.733427 5.329189 4.408454 3.852409 2.428218 20 C 4.276053 4.462060 3.140034 2.574979 1.390540 21 C 5.591072 4.605178 2.499599 1.471799 2.422949 22 C 6.772681 5.508238 3.569795 2.556672 3.604888 23 C 8.793830 7.197696 5.618536 4.709742 5.822221 24 C 8.972152 7.615490 5.676491 4.774009 5.742961 25 C 10.327917 9.040838 6.996535 6.141263 7.016346 26 C 11.447906 10.017803 8.108767 7.268903 8.217828 27 C 12.705771 11.337857 9.343893 8.526351 9.411791 28 C 12.950603 11.765081 9.605058 8.810098 9.565661 29 C 11.978141 10.952363 8.692633 7.912042 8.561596 30 C 10.639399 9.582383 7.353474 6.541965 7.234271 31 C 14.320059 13.172528 10.977106 10.203318 10.918230 32 H 1.077297 3.125735 4.440907 5.197782 4.724345 33 H 3.142698 1.075940 2.841387 3.310858 3.996861 34 H 4.280663 3.495653 3.790260 2.785854 2.174474 35 H 5.600317 6.361673 6.130052 5.424299 3.867827 36 H 5.840746 5.198323 2.904270 2.186420 2.665304 37 H 9.633356 7.926174 6.525941 5.653248 6.782082 38 H 11.434801 9.860168 8.145851 7.311021 8.350753 39 H 13.580056 12.127125 10.219615 9.409451 10.338406 40 H 12.354879 11.483818 9.146793 8.406738 8.935249 41 H 9.921534 9.028712 6.722746 5.934718 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547502 4.675428 4.972216 4.267803 2.988247 22 C 4.490477 5.660481 6.077442 5.482468 4.278969 23 C 6.425011 7.621323 8.215986 7.780275 6.638336 24 C 6.538237 7.625963 7.990109 7.385084 6.286142 25 C 7.842073 8.841950 9.087634 8.420183 7.399999 26 C 8.953566 9.990800 10.330766 9.733740 8.704089 27 C 10.177498 11.152499 11.402513 10.760298 9.787851 28 C 10.418482 11.292339 11.372648 10.634969 9.745442 29 C 9.486973 10.295889 10.261437 9.451615 8.605317 30 C 8.164803 9.030071 9.062652 8.272150 7.356794 31 C 11.776935 12.603318 12.623052 11.864939 11.028460 32 H 4.726005 4.843608 5.036861 5.002025 4.807879 33 H 4.037814 5.143533 6.065942 6.025685 5.069604 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280773 8.484288 9.157298 8.791682 7.663710 38 H 8.990029 10.095550 10.573005 10.066097 8.992879 39 H 11.052529 12.052014 12.362570 11.763441 10.779387 40 H 9.905863 10.617342 10.443692 9.568373 8.814513 41 H 7.506183 8.302393 8.221531 7.356880 6.481797 42 H 4.061855 5.006590 5.091708 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467682 0.000000 26 C 6.005943 4.716986 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765630 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455447 5.537161 4.959649 3.745868 2.413962 30 C 5.092576 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727964 6.606567 5.679132 4.211694 32 H 6.500882 7.732942 9.813659 9.941024 11.273569 33 H 4.635369 5.296002 6.678934 7.273650 8.722781 34 H 3.876852 4.596235 6.235713 6.578185 7.945104 35 H 6.007706 7.073554 9.162067 8.905088 9.943358 36 H 1.080683 2.083643 4.443440 3.855859 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933237 38 H 6.185412 4.828127 2.704238 2.736195 2.159334 39 H 8.133112 6.856771 5.044734 4.638772 3.393406 40 H 6.936315 6.178092 5.901974 4.611066 3.394607 41 H 4.464958 3.769812 4.060376 2.659517 2.142376 42 H 2.685540 3.869246 6.057970 5.875233 7.070114 43 H 2.815469 3.532843 5.242869 5.441822 6.763541 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427269 13.666030 13.857764 12.839106 11.517026 33 H 9.586811 10.937127 11.481716 10.778544 9.407319 34 H 8.941308 10.219977 10.600917 9.782796 8.441401 35 H 11.182558 12.209895 12.128392 11.000792 9.855365 36 H 6.235421 7.305458 7.293827 6.206001 4.909335 37 H 2.874766 4.205059 5.250337 5.291336 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266131 9.415790 9.528860 8.517125 7.231904 43 H 7.762917 9.016778 9.382277 8.580190 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901335 4.154378 0.000000 34 H 11.985858 5.007184 3.573414 0.000000 35 H 13.336378 5.625354 7.022931 4.249140 0.000000 36 H 8.609976 6.650587 5.403069 4.510844 5.826380 37 H 6.580429 10.670688 7.302297 6.982995 10.088263 38 H 4.567047 12.447925 9.324248 8.848885 11.452053 39 H 2.665268 14.561049 11.660798 11.026869 13.171015 40 H 2.667109 13.162222 11.397438 10.301413 11.126099 41 H 4.583271 10.751595 8.964001 7.896536 9.000882 42 H 10.851879 4.578636 3.826868 4.526046 6.125447 43 H 10.758299 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586546 2.202234 0.000000 39 H 8.302558 4.645498 2.446386 0.000000 40 H 6.530064 6.312925 4.945856 4.291917 0.000000 41 H 4.103242 4.787355 4.288244 4.944224 2.472482 42 H 2.671340 7.027070 8.432033 10.343446 8.858582 43 H 3.373229 6.062523 7.711379 9.831938 9.115255 41 42 43 41 H 0.000000 42 H 6.499043 0.000000 43 H 6.746300 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997310729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645368300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000037 -0.000021 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2922 1296. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2418 1984. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000973 -0.000000194 -0.000000453 2 9 -0.000001891 0.000002472 0.000000657 3 9 0.000000662 -0.000000069 0.000000244 4 8 -0.000001473 0.000000037 -0.000000561 5 1 -0.000001633 0.000000622 -0.000000311 6 7 -0.000002437 -0.000000285 -0.000001209 7 7 -0.000001009 -0.000000437 -0.000000713 8 7 -0.000001310 -0.000000680 -0.000000962 9 7 0.000000643 -0.000000323 0.000000227 10 7 0.000003766 -0.000000743 0.000001029 11 6 -0.000001761 -0.000000330 -0.000000852 12 6 -0.000002142 -0.000000497 -0.000001082 13 6 -0.000000716 -0.000000756 -0.000000647 14 6 -0.000000808 -0.000000109 -0.000000289 15 6 -0.000000578 0.000000713 0.000000177 16 6 -0.000001312 0.000001265 0.000000185 17 6 -0.000001208 0.000001814 0.000000646 18 6 -0.000000526 0.000001830 0.000000849 19 6 0.000000285 0.000001470 0.000000914 20 6 0.000000206 0.000000654 0.000000500 21 6 0.000000021 -0.000000153 -0.000000116 22 6 0.000000001 -0.000000231 -0.000000174 23 6 -0.000000359 -0.000000308 -0.000000382 24 6 0.000000469 -0.000000297 0.000000032 25 6 0.000001208 -0.000000435 0.000000186 26 6 0.000001074 -0.000000521 -0.000000030 27 6 0.000001751 -0.000000805 0.000000260 28 6 0.000002560 -0.000000641 0.000000523 29 6 0.000002662 -0.000000348 0.000000649 30 6 0.000002006 -0.000000497 0.000000527 31 6 0.000003041 -0.000000518 0.000001251 32 1 -0.000001763 -0.000000167 -0.000000806 33 1 -0.000002502 -0.000000567 -0.000001332 34 1 -0.000001917 0.000001306 -0.000000010 35 1 -0.000000449 0.000002466 0.000001214 36 1 0.000000621 -0.000000167 0.000000163 37 1 -0.000000634 -0.000000346 -0.000000510 38 1 0.000000436 -0.000000578 -0.000000169 39 1 0.000001591 -0.000000741 0.000000265 40 1 0.000003251 -0.000000392 0.000001098 41 1 0.000002071 -0.000000285 0.000000699 42 1 -0.000000077 -0.000000969 -0.000000606 43 1 -0.000000849 -0.000001258 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003766 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000053 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 91 DE= -2.32D-11 DEPred=-4.65D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00104 0.00355 0.00534 0.00619 0.00958 Eigenvalues --- 0.01168 0.01329 0.01498 0.01622 0.01842 Eigenvalues --- 0.01854 0.01895 0.01974 0.02085 0.02118 Eigenvalues --- 0.02127 0.02143 0.02183 0.02189 0.02205 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02289 Eigenvalues --- 0.02317 0.02423 0.02485 0.02501 0.02518 Eigenvalues --- 0.02730 0.03632 0.04708 0.05416 0.05515 Eigenvalues --- 0.05807 0.06353 0.06516 0.07272 0.07561 Eigenvalues --- 0.07922 0.08343 0.09097 0.11744 0.12713 Eigenvalues --- 0.14164 0.15753 0.15877 0.15972 0.15995 Eigenvalues --- 0.16005 0.16015 0.16027 0.16044 0.16110 Eigenvalues --- 0.16142 0.16840 0.19850 0.21848 0.22123 Eigenvalues --- 0.22924 0.22980 0.23452 0.23640 0.23774 Eigenvalues --- 0.23933 0.24269 0.24514 0.24904 0.24990 Eigenvalues --- 0.25128 0.25576 0.25879 0.26314 0.26943 Eigenvalues --- 0.28500 0.29445 0.32975 0.33901 0.34772 Eigenvalues --- 0.34951 0.35491 0.35621 0.35747 0.35855 Eigenvalues --- 0.35877 0.35928 0.35958 0.36147 0.36324 Eigenvalues --- 0.36405 0.36497 0.36657 0.38673 0.40646 Eigenvalues --- 0.41522 0.41639 0.42240 0.42829 0.42995 Eigenvalues --- 0.43746 0.45133 0.45921 0.46268 0.46479 Eigenvalues --- 0.47072 0.47212 0.47395 0.47926 0.49470 Eigenvalues --- 0.50833 0.52372 0.52514 0.52996 0.53414 Eigenvalues --- 0.54250 0.54733 0.56318 0.57270 0.58403 Eigenvalues --- 0.60623 0.67127 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.07736869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26609 0.73391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 -0.00000 0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 -0.00000 0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 -0.00000 0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 0.00000 2.03580 R17 2.03323 0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 -0.00000 0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 -0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 0.00000 -0.00000 0.00000 2.61430 R29 2.05202 0.00000 0.00000 -0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 -0.00000 0.00000 2.58005 R31 2.60319 -0.00000 -0.00000 0.00000 -0.00000 2.60319 R32 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 0.00000 2.65000 R34 2.03600 -0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 -0.00000 0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 -0.00000 0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 -0.00000 -0.00000 0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 -0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 -0.00000 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2.10778 A60 2.07183 -0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 -0.00000 0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A63 2.09452 -0.00000 -0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 -0.00000 0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 0.00000 2.10143 A70 2.10447 0.00000 -0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 -0.00000 0.00000 -0.00000 3.08120 D3 0.00175 0.00000 -0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 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3.13629 -0.00000 -0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 -0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08642 0.00000 -0.00000 0.00000 -0.00000 0.08642 D65 0.08982 -0.00000 -0.00000 0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 -0.00000 0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 -0.00000 0.00000 -0.03928 D68 3.05381 0.00000 0.00000 -0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 -0.00000 0.00000 -0.00000 0.08774 D72 -3.11315 -0.00000 -0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 -0.00000 0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 -0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 -0.00000 -0.00000 -0.00000 3.13396 D77 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-0.00000 0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.513234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234296 5.342314 7.762458 2 9 0 -0.198562 7.362754 1.421516 3 9 0 2.998694 10.100561 4.847680 4 8 0 2.761364 5.897939 5.089915 5 1 0 1.817857 5.707477 5.021249 6 7 0 4.873586 6.227596 1.527511 7 7 0 4.819753 8.234196 2.561551 8 7 0 4.705050 7.231189 3.459931 9 7 0 1.903802 7.715300 8.766795 10 7 0 -0.137029 9.173427 15.922658 11 6 0 4.921961 7.579987 1.423056 12 6 0 4.727328 6.046980 2.824483 13 6 0 4.442725 7.513017 4.846434 14 6 0 2.948307 7.290979 5.173660 15 6 0 2.060760 8.056271 4.149316 16 6 0 1.277395 7.345460 3.241150 17 6 0 0.552536 8.055227 2.301452 18 6 0 0.533903 9.447139 2.278531 19 6 0 1.343427 10.150890 3.152193 20 6 0 2.099721 9.442021 4.040772 21 6 0 2.594258 7.819431 6.500905 22 6 0 2.235034 7.103524 7.621653 23 6 0 1.793056 5.501510 9.374238 24 6 0 1.660237 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080166 6.438974 12.146540 27 6 0 0.716250 6.910697 13.393875 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742702 9.176966 12.534284 30 6 0 1.106038 8.695200 11.291791 31 6 0 0.168954 8.774645 14.878382 32 1 0 5.042449 8.095784 0.484970 33 1 0 4.637778 5.109137 3.344172 34 1 0 1.259818 6.266848 3.208681 35 1 0 -0.156503 9.934282 1.596492 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641129 4.627630 9.985838 38 1 0 1.212640 5.375377 12.012440 39 1 0 0.565124 6.224206 14.213580 40 1 0 0.609955 10.237109 12.692018 41 1 0 1.260050 9.375411 10.467604 42 1 0 4.721546 8.543477 5.030353 43 1 0 5.030329 6.848477 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085797 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780109 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434943 4.154621 4.670569 7 N 6.488220 5.219442 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615355 2.865714 3.618742 9 N 2.597881 7.648356 4.716749 4.190186 4.250630 10 N 9.321452 14.613878 11.547617 11.682372 11.604960 11 C 7.240079 5.125130 4.666937 4.576388 5.107715 12 C 5.576322 5.288097 4.849023 3.003234 3.661430 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036911 2.343036 3.624140 2.777663 2.478677 17 C 6.325409 1.348316 4.080485 4.160329 3.809234 18 C 7.057930 2.369734 3.619763 5.046016 4.812080 19 C 6.720907 3.625834 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665680 4.154556 2.853096 2.980786 23 C 1.678652 8.406935 6.564645 4.410238 4.357929 24 C 2.556950 8.548089 6.033689 4.880513 4.865578 25 C 3.983415 9.773872 7.039624 6.336658 6.296868 26 C 4.664210 10.840418 8.388166 7.274277 7.200628 27 C 6.039632 12.015766 9.403310 8.611848 8.530073 28 C 6.743860 12.227419 9.261406 9.103684 9.038990 29 C 6.300773 11.299157 8.063895 8.381267 8.344999 30 C 4.997099 10.044885 6.861760 7.002002 6.982325 31 C 8.165960 13.535721 10.506210 10.526638 10.454160 32 H 8.272191 5.374258 5.218171 5.589221 6.056388 33 H 5.035111 5.671471 5.464563 2.681559 3.335049 34 H 4.747763 2.553789 4.517452 2.435114 1.977298 35 H 8.051163 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367649 3.650545 37 H 2.409573 9.176763 7.628672 5.180606 5.083744 38 H 4.371181 10.867789 8.766478 7.112873 7.025192 39 H 6.721670 12.865318 10.424418 9.389951 9.291679 40 H 7.134288 11.659324 8.201119 9.013818 8.989843 41 H 4.953064 9.381367 5.927248 6.577711 6.589967 42 H 4.888584 6.214924 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675069 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632711 12.028711 16 C 4.137483 3.714835 3.436530 5.573322 12.890411 17 C 4.755071 4.278881 4.389133 6.613783 13.684411 18 C 5.455487 4.463165 4.868738 6.853719 13.663355 19 C 5.522123 4.013404 4.463167 6.145720 12.893097 20 C 4.933897 3.323478 3.465962 5.035399 12.093568 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939847 6.815462 2.298286 7.751774 24 C 8.848852 7.973025 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358853 2.431347 5.370643 26 C 11.278231 10.444106 9.445875 3.705410 4.818492 27 C 12.592088 11.658887 10.709644 4.844330 3.498967 28 C 12.980660 11.829212 11.002576 5.044321 2.586962 29 C 12.120728 10.815108 10.091091 4.204592 3.500717 30 C 10.752890 9.498489 8.742667 2.823514 4.818594 31 C 14.382864 13.176734 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118540 3.586462 5.779738 13.116577 35 H 6.248686 5.346471 5.866329 7.783443 14.346369 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195215 8.844830 7.665089 3.329981 7.685827 38 H 11.138337 10.512060 9.422652 4.060438 5.615745 39 H 13.397731 12.566293 11.566934 5.803696 3.480211 40 H 12.605593 11.151700 10.537399 4.841584 3.482304 41 H 10.143552 8.745257 8.097727 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943404 43 H 4.000447 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709677 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329189 4.408454 3.852409 2.428218 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793829 7.197693 5.618533 4.709741 5.822223 24 C 8.972151 7.615487 5.676487 4.774008 5.742964 25 C 10.327916 9.040835 6.996531 6.141263 7.016349 26 C 11.447900 10.017794 8.108755 7.268901 8.217835 27 C 12.705766 11.337849 9.343883 8.526350 9.411797 28 C 12.950602 11.765078 9.605054 8.810099 9.565665 29 C 11.978145 10.952365 8.692636 7.912044 8.561596 30 C 10.639403 9.582386 7.353479 6.541966 7.234270 31 C 14.320059 13.172525 10.977103 10.203318 10.918235 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280665 3.495652 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633355 7.926172 6.525938 5.653248 6.782084 38 H 11.434791 9.860155 8.145833 7.311018 8.350762 39 H 13.580048 12.127114 10.219601 9.409449 10.338414 40 H 12.354886 11.483823 9.146802 8.406740 8.935248 41 H 9.921542 9.028719 6.722758 5.934721 6.504001 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660484 6.077445 5.482470 4.278970 23 C 6.425015 7.621329 8.215991 7.780279 6.638338 24 C 6.538242 7.625969 7.990114 7.385088 6.286144 25 C 7.842079 8.841957 9.087640 8.420187 7.400002 26 C 8.953579 9.990817 10.330782 9.733751 8.704094 27 C 10.177511 11.152516 11.402529 10.760309 9.787856 28 C 10.418488 11.292347 11.372656 10.634975 9.745446 29 C 9.486972 10.295888 10.261435 9.451615 8.605318 30 C 8.164801 9.030067 9.062648 8.272148 7.356794 31 C 11.776942 12.603327 12.623061 11.864946 11.028465 32 H 4.726007 4.843612 5.036865 5.002030 4.807882 33 H 4.037812 5.143531 6.065941 6.025684 5.069603 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484294 9.157303 8.791685 7.663712 38 H 8.990047 10.095574 10.573027 10.066111 8.992886 39 H 11.052545 12.052037 12.362591 11.763456 10.779395 40 H 9.905857 10.617333 10.443684 9.568368 8.814512 41 H 7.506173 8.302379 8.221517 7.356871 6.481794 42 H 4.061855 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251143 2.783682 29 C 6.455449 5.537161 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813659 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596238 6.235718 6.578190 7.945109 35 H 6.007707 7.073557 9.162072 8.905094 9.943366 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185409 4.828125 2.704238 2.736194 2.159334 39 H 8.133111 6.856770 5.044734 4.638771 3.393406 40 H 6.936318 6.178093 5.901973 4.611066 3.394607 41 H 4.464962 3.769814 4.060375 2.659517 2.142376 42 H 2.685539 3.869244 6.057966 5.875229 7.070110 43 H 2.815468 3.532839 5.242863 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427265 13.666026 13.857764 12.839110 11.517031 33 H 9.586801 10.937118 11.481712 10.778544 9.407320 34 H 8.941322 10.219990 10.600923 9.782795 8.441398 35 H 11.182577 12.209914 12.128402 11.000790 9.855361 36 H 6.235419 7.305457 7.293828 6.206003 4.909338 37 H 2.874766 4.205058 5.250335 5.291333 4.305457 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266118 9.415778 9.528856 8.517130 7.231910 43 H 7.762900 9.016762 9.382270 8.580194 7.254621 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985865 5.007186 3.573411 0.000000 35 H 13.336389 5.625359 7.022929 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670688 7.302293 6.983001 10.088269 38 H 4.567048 12.447916 9.324233 8.848905 11.452080 39 H 2.665268 14.561043 11.660786 11.026887 13.171041 40 H 2.667109 13.162230 11.397442 10.301407 11.126089 41 H 4.583271 10.751603 8.964007 7.896526 9.000865 42 H 10.851876 4.578636 3.826868 4.526046 6.125447 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586541 2.202236 0.000000 39 H 8.302555 4.645497 2.446386 0.000000 40 H 6.530068 6.312922 4.945856 4.291917 0.000000 41 H 4.103248 4.787352 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432012 10.343429 8.858594 43 H 3.373228 6.062518 7.711352 9.831916 9.115266 41 42 43 41 H 0.000000 42 H 6.499059 0.000000 43 H 6.746317 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995831083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643888684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2015 748. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1708 197. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000972 -0.000000202 -0.000000447 2 9 -0.000001871 0.000002483 0.000000694 3 9 0.000000781 0.000000051 0.000000351 4 8 -0.000001506 0.000000083 -0.000000567 5 1 -0.000001627 0.000000597 -0.000000308 6 7 -0.000002454 -0.000000300 -0.000001177 7 7 -0.000001031 -0.000000509 -0.000000683 8 7 -0.000001298 -0.000000627 -0.000000897 9 7 0.000000667 -0.000000328 0.000000094 10 7 0.000003736 -0.000000728 0.000001062 11 6 -0.000001749 -0.000000306 -0.000000885 12 6 -0.000002138 -0.000000483 -0.000001134 13 6 -0.000000695 -0.000000793 -0.000000741 14 6 -0.000000737 -0.000000026 -0.000000270 15 6 -0.000000560 0.000000538 0.000000206 16 6 -0.000001305 0.000001289 0.000000204 17 6 -0.000001221 0.000001885 0.000000617 18 6 -0.000000526 0.000001770 0.000000864 19 6 0.000000185 0.000001606 0.000000791 20 6 0.000000095 0.000000520 0.000000426 21 6 -0.000000030 -0.000000170 -0.000000018 22 6 -0.000000025 -0.000000159 -0.000000149 23 6 -0.000000341 -0.000000342 -0.000000401 24 6 0.000000510 -0.000000307 -0.000000069 25 6 0.000001185 -0.000000439 0.000000222 26 6 0.000001035 -0.000000564 0.000000095 27 6 0.000001687 -0.000000621 0.000000311 28 6 0.000002510 -0.000000601 0.000000652 29 6 0.000002659 -0.000000461 0.000000805 30 6 0.000002001 -0.000000375 0.000000575 31 6 0.000003173 -0.000000649 0.000000924 32 1 -0.000001768 -0.000000160 -0.000000808 33 1 -0.000002488 -0.000000571 -0.000001332 34 1 -0.000001900 0.000001311 0.000000001 35 1 -0.000000409 0.000002441 0.000001249 36 1 0.000000620 -0.000000210 0.000000140 37 1 -0.000000634 -0.000000370 -0.000000493 38 1 0.000000410 -0.000000598 -0.000000186 39 1 0.000001573 -0.000000730 0.000000206 40 1 0.000003289 -0.000000420 0.000001077 41 1 0.000002111 -0.000000292 0.000000684 42 1 -0.000000075 -0.000000989 -0.000000606 43 1 -0.000000864 -0.000001245 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001133 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 0.000000028 Search for a local minimum. Step number 92 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 92 DE= 1.73D-11 DEPred=-1.51D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00104 0.00362 0.00498 0.00613 0.00948 Eigenvalues --- 0.01157 0.01324 0.01504 0.01621 0.01842 Eigenvalues --- 0.01874 0.01896 0.01963 0.02092 0.02119 Eigenvalues --- 0.02126 0.02147 0.02183 0.02188 0.02215 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02293 Eigenvalues --- 0.02311 0.02439 0.02486 0.02499 0.02520 Eigenvalues --- 0.02725 0.03632 0.04715 0.05413 0.05504 Eigenvalues --- 0.05818 0.06352 0.06448 0.07276 0.07480 Eigenvalues --- 0.07921 0.08344 0.09106 0.11792 0.12717 Eigenvalues --- 0.14173 0.15716 0.15836 0.15977 0.15996 Eigenvalues --- 0.16004 0.16012 0.16024 0.16048 0.16110 Eigenvalues --- 0.16154 0.16845 0.19861 0.21875 0.22135 Eigenvalues --- 0.22930 0.22977 0.23464 0.23636 0.23759 Eigenvalues --- 0.23904 0.24258 0.24514 0.24891 0.24990 Eigenvalues --- 0.25077 0.25574 0.25879 0.26309 0.26969 Eigenvalues --- 0.28542 0.29469 0.33018 0.33720 0.34753 Eigenvalues --- 0.34927 0.35425 0.35579 0.35736 0.35846 Eigenvalues --- 0.35877 0.35924 0.35954 0.36131 0.36320 Eigenvalues --- 0.36405 0.36429 0.36643 0.38499 0.40629 Eigenvalues --- 0.41390 0.41611 0.42213 0.42933 0.43068 Eigenvalues --- 0.43791 0.45080 0.45876 0.46273 0.46436 Eigenvalues --- 0.47078 0.47213 0.47391 0.47909 0.49479 Eigenvalues --- 0.50794 0.52404 0.52499 0.53006 0.53425 Eigenvalues --- 0.53933 0.54748 0.56296 0.57239 0.58155 Eigenvalues --- 0.60619 0.67098 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.28442090D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84341 0.15659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 -0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 -0.00000 0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 -0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 0.00000 2.56489 R8 2.48996 0.00000 -0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 -0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 -0.00000 -0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 -0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 -0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 -0.00000 0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 -0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 -0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 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0.08010 0.00000 -0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 -0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 -0.00000 -0.00000 -0.00000 -3.10134 D64 0.08642 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 -0.00000 0.00000 0.00000 -0.03928 D68 3.05381 0.00000 -0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 -0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 -0.00000 0.00000 0.01708 D75 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D76 3.13396 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-0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.175931D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234297 5.342314 7.762458 2 9 0 -0.198562 7.362752 1.421516 3 9 0 2.998692 10.100561 4.847680 4 8 0 2.761365 5.897939 5.089916 5 1 0 1.817858 5.707477 5.021249 6 7 0 4.873586 6.227596 1.527511 7 7 0 4.819752 8.234197 2.561551 8 7 0 4.705050 7.231190 3.459931 9 7 0 1.903803 7.715301 8.766795 10 7 0 -0.137029 9.173426 15.922658 11 6 0 4.921961 7.579988 1.423055 12 6 0 4.727329 6.046981 2.824483 13 6 0 4.442725 7.513018 4.846434 14 6 0 2.948307 7.290979 5.173660 15 6 0 2.060759 8.056271 4.149316 16 6 0 1.277396 7.345459 3.241150 17 6 0 0.552535 8.055225 2.301453 18 6 0 0.533901 9.447137 2.278531 19 6 0 1.343425 10.150889 3.152193 20 6 0 2.099720 9.442021 4.040772 21 6 0 2.594258 7.819432 6.500905 22 6 0 2.235035 7.103524 7.621653 23 6 0 1.793057 5.501511 9.374238 24 6 0 1.660237 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080162 6.438974 12.146539 27 6 0 0.716245 6.910697 13.393874 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742707 9.176967 12.534285 30 6 0 1.106043 8.695200 11.291792 31 6 0 0.168954 8.774645 14.878382 32 1 0 5.042448 8.095784 0.484970 33 1 0 4.637779 5.109138 3.344173 34 1 0 1.259818 6.266847 3.208681 35 1 0 -0.156505 9.934280 1.596492 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641131 4.627630 9.985838 38 1 0 1.212631 5.375376 12.012437 39 1 0 0.565115 6.224205 14.213578 40 1 0 0.609964 10.237110 12.692021 41 1 0 1.260059 9.375412 10.467606 42 1 0 4.721545 8.543479 5.030352 43 1 0 5.030330 6.848479 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085797 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648356 4.716748 4.190186 4.250631 10 N 9.321452 14.613878 11.547617 11.682372 11.604960 11 C 7.240079 5.125129 4.666938 4.576388 5.107714 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517161 16 C 5.036911 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980787 23 C 1.678652 8.406934 6.564644 4.410237 4.357930 24 C 2.556950 8.548089 6.033688 4.880513 4.865579 25 C 3.983415 9.773872 7.039623 6.336657 6.296868 26 C 4.664210 10.840415 8.388165 7.274276 7.200628 27 C 6.039632 12.015764 9.403309 8.611847 8.530073 28 C 6.743860 12.227419 9.261406 9.103684 9.038991 29 C 6.300773 11.299159 8.063894 8.381267 8.345000 30 C 4.997099 10.044887 6.861759 7.002002 6.982326 31 C 8.165960 13.535721 10.506210 10.526638 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747763 2.553789 4.517452 2.435114 1.977298 35 H 8.051162 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176763 7.628671 5.180605 5.083744 38 H 4.371181 10.867784 8.766478 7.112873 7.025191 39 H 6.721670 12.865315 10.424417 9.389950 9.291678 40 H 7.134288 11.659327 8.201118 9.013819 8.989846 41 H 4.953064 9.381371 5.927247 6.577712 6.589969 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675069 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632711 12.028711 16 C 4.137483 3.714835 3.436530 5.573322 12.890411 17 C 4.755071 4.278880 4.389133 6.613783 13.684411 18 C 5.455487 4.463165 4.868738 6.853718 13.663354 19 C 5.522124 4.013404 4.463168 6.145720 12.893097 20 C 4.933897 3.323479 3.465962 5.035399 12.093568 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298286 7.751774 24 C 8.848852 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278231 10.444106 9.445876 3.705410 4.818492 27 C 12.592088 11.658887 10.709645 4.844330 3.498967 28 C 12.980660 11.829212 11.002576 5.044321 2.586962 29 C 12.120727 10.815107 10.091090 4.204592 3.500717 30 C 10.752889 9.498488 8.742666 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054733 34 H 3.985874 4.118540 3.586461 5.779738 13.116577 35 H 6.248686 5.346470 5.866329 7.783443 14.346369 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685827 38 H 11.138337 10.512062 9.422653 4.060438 5.615745 39 H 13.397732 12.566294 11.566935 5.803696 3.480211 40 H 12.605592 11.151699 10.537398 4.841584 3.482304 41 H 10.143551 8.745256 8.097725 2.462343 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943404 43 H 4.000446 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615486 5.676487 4.774008 5.742963 25 C 10.327916 9.040835 6.996531 6.141263 7.016348 26 C 11.447900 10.017795 8.108756 7.268901 8.217834 27 C 12.705766 11.337849 9.343884 8.526350 9.411796 28 C 12.950602 11.765078 9.605054 8.810098 9.565664 29 C 11.978144 10.952364 8.692635 7.912043 8.561596 30 C 10.639402 9.582385 7.353477 6.541966 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782084 38 H 11.434791 9.860155 8.145834 7.311018 8.350760 39 H 13.580048 12.127115 10.219602 9.409449 10.338413 40 H 12.354885 11.483822 9.146800 8.406740 8.935249 41 H 9.921541 9.028718 6.722756 5.934721 6.504002 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660484 6.077444 5.482470 4.278970 23 C 6.425015 7.621328 8.215990 7.780278 6.638337 24 C 6.538242 7.625969 7.990113 7.385087 6.286144 25 C 7.842079 8.841957 9.087640 8.420187 7.400002 26 C 8.953578 9.990815 10.330780 9.733749 8.704093 27 C 10.177510 11.152514 11.402527 10.760308 9.787856 28 C 10.418488 11.292346 11.372656 10.634975 9.745445 29 C 9.486974 10.295889 10.261436 9.451616 8.605318 30 C 8.164802 9.030069 9.062650 8.272149 7.356794 31 C 11.776942 12.603327 12.623061 11.864945 11.028464 32 H 4.726007 4.843612 5.036865 5.002030 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280777 8.484293 9.157302 8.791685 7.663711 38 H 8.990044 10.095570 10.573024 10.066109 8.992884 39 H 11.052543 12.052034 12.362589 11.763454 10.779393 40 H 9.905860 10.617336 10.443687 9.568370 8.814513 41 H 7.506176 8.302382 8.221520 7.356873 6.481795 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012093 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251143 2.783682 29 C 6.455449 5.537161 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787962 2.470975 1.398072 31 C 8.773634 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273645 8.722776 34 H 3.876853 4.596238 6.235718 6.578190 7.945109 35 H 6.007707 7.073557 9.162072 8.905093 9.943365 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185409 4.828125 2.704237 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936318 6.178093 5.901973 4.611066 3.394607 41 H 4.464961 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057966 5.875229 7.070110 43 H 2.815468 3.532839 5.242863 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427265 13.666026 13.857764 12.839109 11.517030 33 H 9.586801 10.937117 11.481711 10.778543 9.407319 34 H 8.941320 10.219989 10.600923 9.782796 8.441400 35 H 11.182575 12.209913 12.128402 11.000792 9.855363 36 H 6.235419 7.305457 7.293827 6.206003 4.909337 37 H 2.874765 4.205058 5.250335 5.291333 4.305457 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266119 9.415779 9.528856 8.517128 7.231909 43 H 7.762901 9.016763 9.382270 8.580192 7.254619 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985865 5.007185 3.573411 0.000000 35 H 13.336389 5.625359 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403067 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.983000 10.088268 38 H 4.567048 12.447917 9.324234 8.848902 11.452076 39 H 2.665268 14.561044 11.660786 11.026884 13.171038 40 H 2.667109 13.162229 11.397441 10.301409 11.126092 41 H 4.583271 10.751602 8.964006 7.896529 9.000869 42 H 10.851876 4.578636 3.826868 4.526046 6.125447 43 H 10.758293 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586541 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530068 6.312922 4.945856 4.291917 0.000000 41 H 4.103247 4.787353 4.288244 4.944224 2.472482 42 H 2.671339 7.027067 8.432014 10.343431 8.858592 43 H 3.373228 6.062518 7.711355 9.831918 9.115263 41 42 43 41 H 0.000000 42 H 6.499056 0.000000 43 H 6.746313 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996243417 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644301014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2330 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2399 2172. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000924 -0.000000259 -0.000000641 2 9 -0.000001828 0.000002535 0.000000759 3 9 0.000000798 0.000000047 0.000000340 4 8 -0.000001464 0.000000089 -0.000000558 5 1 -0.000001671 0.000000591 -0.000000297 6 7 -0.000002454 -0.000000307 -0.000001177 7 7 -0.000001030 -0.000000526 -0.000000669 8 7 -0.000001286 -0.000000616 -0.000000908 9 7 0.000000674 -0.000000142 0.000000036 10 7 0.000003744 -0.000000738 0.000001039 11 6 -0.000001752 -0.000000286 -0.000000889 12 6 -0.000002148 -0.000000479 -0.000001120 13 6 -0.000000697 -0.000000817 -0.000000792 14 6 -0.000000645 -0.000000028 -0.000000383 15 6 -0.000000680 0.000000636 0.000000090 16 6 -0.000001351 0.000001307 0.000000184 17 6 -0.000001153 0.000002057 0.000000641 18 6 -0.000000320 0.000002105 0.000001076 19 6 0.000000090 0.000000616 0.000000710 20 6 -0.000000081 0.000000910 0.000000267 21 6 0.000000031 -0.000000132 -0.000000199 22 6 -0.000000085 -0.000000237 -0.000000011 23 6 -0.000000378 -0.000000397 -0.000000238 24 6 0.000000497 -0.000000405 0.000000035 25 6 0.000001170 -0.000000409 0.000000256 26 6 0.000001032 -0.000000585 0.000000162 27 6 0.000001704 -0.000000646 0.000000316 28 6 0.000002515 -0.000000603 0.000000630 29 6 0.000002644 -0.000000451 0.000000795 30 6 0.000001984 -0.000000340 0.000000572 31 6 0.000003154 -0.000000623 0.000000985 32 1 -0.000001764 -0.000000160 -0.000000809 33 1 -0.000002487 -0.000000576 -0.000001333 34 1 -0.000001893 0.000001307 0.000000003 35 1 -0.000000371 0.000002391 0.000001306 36 1 0.000000618 -0.000000114 0.000000157 37 1 -0.000000651 -0.000000441 -0.000000448 38 1 0.000000429 -0.000000616 -0.000000189 39 1 0.000001588 -0.000000727 0.000000211 40 1 0.000003274 -0.000000418 0.000001075 41 1 0.000002100 -0.000000288 0.000000665 42 1 -0.000000077 -0.000000973 -0.000000592 43 1 -0.000000856 -0.000001258 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000055 Search for a local minimum. Step number 93 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 93 Trust test= 0.00D+00 RLast= 9.74D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00101 0.00353 0.00534 0.00619 0.00949 Eigenvalues --- 0.01162 0.01330 0.01505 0.01618 0.01842 Eigenvalues --- 0.01874 0.01908 0.01970 0.02089 0.02118 Eigenvalues --- 0.02127 0.02144 0.02183 0.02188 0.02209 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02291 Eigenvalues --- 0.02313 0.02431 0.02485 0.02501 0.02521 Eigenvalues --- 0.02726 0.03635 0.04708 0.05397 0.05500 Eigenvalues --- 0.05843 0.06351 0.06471 0.07281 0.07451 Eigenvalues --- 0.07918 0.08343 0.09096 0.11802 0.12717 Eigenvalues --- 0.14169 0.15722 0.15844 0.15974 0.15996 Eigenvalues --- 0.16004 0.16009 0.16027 0.16044 0.16107 Eigenvalues --- 0.16141 0.16858 0.19838 0.21857 0.22118 Eigenvalues --- 0.22876 0.22981 0.23500 0.23634 0.23784 Eigenvalues --- 0.23928 0.24242 0.24497 0.24909 0.24992 Eigenvalues --- 0.25090 0.25585 0.25876 0.26318 0.26965 Eigenvalues --- 0.28486 0.29467 0.32935 0.33825 0.34729 Eigenvalues --- 0.34957 0.35428 0.35608 0.35739 0.35848 Eigenvalues --- 0.35878 0.35925 0.35956 0.36147 0.36327 Eigenvalues --- 0.36408 0.36450 0.36648 0.39075 0.40657 Eigenvalues --- 0.41444 0.41653 0.42207 0.42890 0.43008 Eigenvalues --- 0.43764 0.45110 0.46044 0.46254 0.46650 Eigenvalues --- 0.47060 0.47260 0.47402 0.47974 0.49403 Eigenvalues --- 0.50959 0.52404 0.52481 0.52965 0.53420 Eigenvalues --- 0.53849 0.54764 0.56250 0.57361 0.58244 Eigenvalues --- 0.60642 0.67169 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.26802730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01052006D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78501 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 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0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 -0.00000 0.00000 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D82 -3.07487 0.00000 0.00000 0.00006 0.00006 -3.07482 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.995666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234280 5.342313 7.762455 2 9 0 -0.198558 7.362778 1.421512 3 9 0 2.998711 10.100561 4.847683 4 8 0 2.761352 5.897939 5.089913 5 1 0 1.817844 5.707484 5.021246 6 7 0 4.873578 6.227584 1.527511 7 7 0 4.819759 8.234184 2.561553 8 7 0 4.705049 7.231177 3.459933 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137024 9.173424 15.922661 11 6 0 4.921964 7.579975 1.423057 12 6 0 4.727319 6.046968 2.824483 13 6 0 4.442724 7.513006 4.846436 14 6 0 2.948305 7.290978 5.173660 15 6 0 2.060764 8.056277 4.149316 16 6 0 1.277396 7.345473 3.241148 17 6 0 0.552543 8.055245 2.301450 18 6 0 0.533920 9.447157 2.278530 19 6 0 1.343447 10.150901 3.152194 20 6 0 2.099735 9.442027 4.040774 21 6 0 2.594258 7.819430 6.500905 22 6 0 2.235028 7.103524 7.621652 23 6 0 1.793042 5.501511 9.374236 24 6 0 1.660231 6.846266 9.749056 25 6 0 1.277554 7.323457 11.083198 26 6 0 1.080218 6.438978 12.146554 27 6 0 0.716304 6.910700 13.393890 28 6 0 0.545614 8.283465 13.591492 29 6 0 0.742648 9.176961 12.534272 30 6 0 1.105983 8.695195 11.291778 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042457 8.095772 0.484972 33 1 0 4.637761 5.109125 3.344171 34 1 0 1.259811 6.266861 3.208677 35 1 0 -0.156481 9.934306 1.596490 36 1 0 2.603953 8.893403 6.620756 37 1 0 1.641107 4.627631 9.985835 38 1 0 1.212737 5.375385 12.012464 39 1 0 0.565222 6.224212 14.213605 40 1 0 0.609860 10.237100 12.691996 41 1 0 1.259953 9.375403 10.467581 42 1 0 4.721553 8.543463 5.030355 43 1 0 5.030324 6.848461 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632155 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796604 4.445668 4.552329 0.964985 0.000000 6 N 6.828186 5.198699 5.434945 4.154621 4.670567 7 N 6.488220 5.219440 3.467848 4.010946 4.630961 8 N 5.308879 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648357 4.716750 4.190186 4.250630 10 N 9.321452 14.613882 11.547621 11.682372 11.604960 11 C 7.240079 5.125127 4.666939 4.576388 5.107715 12 C 5.576320 5.288095 4.849025 3.003233 3.661429 13 C 4.253504 5.770111 2.963211 2.344085 3.190684 14 C 3.317979 4.897603 2.828880 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456415 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348315 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046017 4.812080 19 C 6.720908 3.625833 2.370046 4.883943 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871383 21 C 2.803070 5.814516 2.846100 2.389759 2.693052 22 C 1.766830 6.665681 4.154557 2.853096 2.980786 23 C 1.678652 8.406938 6.564646 4.410238 4.357931 24 C 2.556950 8.548092 6.033690 4.880512 4.865579 25 C 3.983415 9.773876 7.039626 6.336657 6.296869 26 C 4.664210 10.840443 8.388165 7.274277 7.200638 27 C 6.039632 12.015789 9.403310 8.611848 8.530081 28 C 6.743859 12.227423 9.261409 9.103684 9.038991 29 C 6.300772 11.299140 8.063901 8.381266 8.344991 30 C 4.997098 10.044865 6.861765 7.002000 6.982316 31 C 8.165960 13.535725 10.506213 10.526638 10.454161 32 H 8.272191 5.374255 5.218172 5.589221 6.056387 33 H 5.035110 5.671468 5.464565 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435113 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748383 6.101559 2.181020 3.367648 3.650545 37 H 2.409574 9.176767 7.628673 5.180607 5.083746 38 H 4.371181 10.867831 8.766474 7.112874 7.025210 39 H 6.721670 12.865355 10.424416 9.389952 9.291692 40 H 7.134287 11.659292 8.201127 9.013817 8.989831 41 H 4.953063 9.381326 5.927257 6.577709 6.589950 42 H 4.888584 6.214922 2.329401 3.293134 4.058866 43 H 3.913120 6.636840 3.885725 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875834 6.020312 0.000000 10 N 15.524318 14.281844 13.510647 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439267 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340366 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137482 3.714834 3.436529 5.573323 12.890413 17 C 4.755068 4.278879 4.389132 6.613785 13.684416 18 C 5.455485 4.463163 4.868737 6.853721 13.663360 19 C 5.522122 4.013403 4.463167 6.145721 12.893103 20 C 4.933897 3.323479 3.465963 5.035400 12.093572 21 C 5.697712 4.543498 3.748199 2.371040 9.902660 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815461 2.298286 7.751772 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278224 10.444097 9.445865 3.705409 4.818492 27 C 12.592081 11.658880 10.709636 4.844330 3.498967 28 C 12.980660 11.829213 11.002577 5.044321 2.586962 29 C 12.120734 10.815118 10.091101 4.204593 3.500717 30 C 10.752896 9.498499 8.742678 2.823516 4.818594 31 C 14.382864 13.176736 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864791 16.319025 33 H 2.146349 3.226702 2.126272 6.608445 14.054733 34 H 3.985872 4.118538 3.586460 5.779738 13.116579 35 H 6.248684 5.346469 5.866328 7.783445 14.346376 36 H 6.180528 4.671348 4.143477 2.546296 9.701382 37 H 9.195214 8.844830 7.665090 3.329981 7.685824 38 H 11.138323 10.512043 9.422632 4.060436 5.615745 39 H 13.397721 12.566280 11.566920 5.803695 3.480211 40 H 12.605603 11.151717 10.537416 4.841586 3.482304 41 H 10.143564 8.745277 8.097748 2.462346 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943406 43 H 4.000447 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709675 3.553072 2.555290 1.394158 17 C 4.482108 4.662134 4.680223 3.817508 2.385234 18 C 4.844908 5.426228 5.061012 4.342827 2.786690 19 C 4.733429 5.329188 4.408454 3.852409 2.428218 20 C 4.276056 4.462061 3.140035 2.574979 1.390540 21 C 5.591073 4.605177 2.499599 1.471799 2.422950 22 C 6.772682 5.508236 3.569794 2.556672 3.604890 23 C 8.793828 7.197692 5.618532 4.709742 5.822225 24 C 8.972151 7.615485 5.676486 4.774008 5.742965 25 C 10.327916 9.040835 6.996531 6.141263 7.016350 26 C 11.447893 10.017785 8.108743 7.268900 8.217843 27 C 12.705760 11.337841 9.343872 8.526349 9.411805 28 C 12.950604 11.765077 9.605055 8.810099 9.565667 29 C 11.978153 10.952372 8.692649 7.912046 8.561592 30 C 10.639411 9.582393 7.353492 6.541968 7.234265 31 C 14.320060 13.172525 10.977104 10.203319 10.918237 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280662 3.495649 3.790259 2.785854 2.174474 35 H 5.600318 6.361671 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904271 2.186420 2.665305 37 H 9.633355 7.926171 6.525939 5.653248 6.782086 38 H 11.434777 9.860137 8.145809 7.311015 8.350774 39 H 13.580038 12.127101 10.219584 9.409447 10.338425 40 H 12.354899 11.483836 9.146822 8.406744 8.935239 41 H 9.921557 9.028735 6.722784 5.934725 6.503988 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786886 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807615 2.396052 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972218 4.267804 2.988247 22 C 4.490480 5.660485 6.077446 5.482471 4.278971 23 C 6.425018 7.621332 8.215994 7.780281 6.638339 24 C 6.538244 7.625972 7.990117 7.385090 6.286146 25 C 7.842081 8.841961 9.087645 8.420191 7.400004 26 C 8.953595 9.990838 10.330803 9.733765 8.704102 27 C 10.177525 11.152535 11.402548 10.760323 9.787864 28 C 10.418490 11.292351 11.372661 10.634980 9.745449 29 C 9.486962 10.295875 10.261424 9.451609 8.605315 30 C 8.164788 9.030052 9.062635 8.272140 7.356790 31 C 11.776945 12.603331 12.623067 11.864951 11.028468 32 H 4.726006 4.843610 5.036864 5.002029 4.807883 33 H 4.037811 5.143530 6.065940 6.025683 5.069603 34 H 1.079244 2.126408 3.392106 3.885351 3.388147 35 H 3.385700 2.128509 1.085885 2.171845 3.362644 36 H 3.946845 4.854606 4.842170 3.898859 2.685429 37 H 7.280780 8.484297 9.157306 8.791688 7.663714 38 H 8.990072 10.095608 10.573060 10.066132 8.992896 39 H 11.052567 12.052066 12.362621 11.763475 10.779405 40 H 9.905839 10.617308 10.443661 9.568355 8.814506 41 H 7.506147 8.302345 8.221486 7.356851 6.481784 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402318 0.000000 25 C 4.793444 3.598253 2.550641 1.467682 0.000000 26 C 6.005939 4.716984 3.012094 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395180 6.315486 5.203901 4.251143 2.783682 29 C 6.455452 5.537162 4.959646 3.745867 2.413962 30 C 5.092581 4.156679 3.787960 2.470975 1.398072 31 C 8.773635 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273569 33 H 4.635367 5.295999 6.678928 7.273644 8.722775 34 H 3.876853 4.596238 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162077 8.905098 9.943371 36 H 1.080683 2.083643 4.443440 3.855858 4.912989 37 H 4.820873 3.474500 1.077406 2.231317 2.933233 38 H 6.185405 4.828122 2.704239 2.736194 2.159333 39 H 8.133108 6.856769 5.044734 4.638771 3.393406 40 H 6.936322 6.178095 5.901971 4.611066 3.394607 41 H 4.464967 3.769816 4.060373 2.659517 2.142376 42 H 2.685540 3.869245 6.057966 5.875228 7.070110 43 H 2.815468 3.532840 5.242861 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427259 13.666021 13.857765 12.839118 11.517038 33 H 9.586791 10.937109 11.481711 10.778550 9.407327 34 H 8.941337 10.220004 10.600924 9.782783 8.441385 35 H 11.182602 12.209938 12.128408 11.000776 9.855345 36 H 6.235416 7.305455 7.293829 6.206008 4.909343 37 H 2.874766 4.205057 5.250332 5.291329 4.305453 38 H 1.080171 2.124141 3.375694 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401312 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266103 9.415766 9.528857 8.517146 7.231928 43 H 7.762880 9.016745 9.382270 8.580210 7.254640 31 32 33 34 35 31 C 0.000000 32 H 15.211251 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985866 5.007184 3.573409 0.000000 35 H 13.336395 5.625356 7.022928 4.249140 0.000000 36 H 8.609979 6.650590 5.403068 4.510844 5.826381 37 H 6.580423 10.670688 7.302293 6.983003 10.088272 38 H 4.567048 12.447904 9.324215 8.848932 11.452119 39 H 2.665268 14.561035 11.660772 11.026909 13.171076 40 H 2.667109 13.162242 11.397454 10.301387 11.126060 41 H 4.583271 10.751616 8.964021 7.896500 9.000828 42 H 10.851878 4.578636 3.826868 4.526045 6.125446 43 H 10.758292 5.144903 2.779512 4.438183 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586535 2.202240 0.000000 39 H 8.302552 4.645497 2.446387 0.000000 40 H 6.530076 6.312917 4.945856 4.291918 0.000000 41 H 4.103258 4.787347 4.288244 4.944225 2.472482 42 H 2.671341 7.027067 8.431984 10.343409 8.858621 43 H 3.373229 6.062517 7.711316 9.831889 9.115293 41 42 43 41 H 0.000000 42 H 6.499094 0.000000 43 H 6.746353 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995068383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643125976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3147 522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2010 754. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000939 -0.000000163 -0.000000389 2 9 -0.000001930 0.000002431 0.000000599 3 9 0.000000621 -0.000000142 0.000000234 4 8 -0.000001482 -0.000000000 -0.000000626 5 1 -0.000001627 0.000000622 -0.000000297 6 7 -0.000002454 -0.000000280 -0.000001233 7 7 -0.000000922 -0.000000379 -0.000000718 8 7 -0.000001381 -0.000000667 -0.000001025 9 7 0.000000677 -0.000000394 0.000000181 10 7 0.000003744 -0.000000713 0.000001100 11 6 -0.000001820 -0.000000357 -0.000000796 12 6 -0.000002052 -0.000000525 -0.000001074 13 6 -0.000000769 -0.000000751 -0.000000604 14 6 -0.000000878 -0.000000014 -0.000000256 15 6 -0.000000482 0.000000680 0.000000276 16 6 -0.000001252 0.000001268 0.000000224 17 6 -0.000001249 0.000001708 0.000000636 18 6 -0.000000635 0.000001692 0.000000737 19 6 0.000000380 0.000001906 0.000001014 20 6 0.000000305 0.000000471 0.000000587 21 6 -0.000000018 -0.000000096 -0.000000075 22 6 -0.000000018 -0.000000206 -0.000000222 23 6 -0.000000346 -0.000000321 -0.000000495 24 6 0.000000503 -0.000000227 0.000000089 25 6 0.000001192 -0.000000429 0.000000149 26 6 0.000001052 -0.000000501 -0.000000001 27 6 0.000001673 -0.000000593 0.000000289 28 6 0.000002535 -0.000000600 0.000000628 29 6 0.000002680 -0.000000475 0.000000824 30 6 0.000002003 -0.000000479 0.000000570 31 6 0.000003152 -0.000000670 0.000000877 32 1 -0.000001772 -0.000000170 -0.000000802 33 1 -0.000002499 -0.000000569 -0.000001335 34 1 -0.000001922 0.000001283 -0.000000005 35 1 -0.000000497 0.000002497 0.000001175 36 1 0.000000603 -0.000000221 0.000000161 37 1 -0.000000634 -0.000000351 -0.000000512 38 1 0.000000391 -0.000000602 -0.000000179 39 1 0.000001564 -0.000000747 0.000000223 40 1 0.000003294 -0.000000413 0.000001083 41 1 0.000002120 -0.000000279 0.000000702 42 1 -0.000000079 -0.000000963 -0.000000618 43 1 -0.000000833 -0.000001259 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000067 Search for a local minimum. Step number 94 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 94 DE= 1.18D-11 DEPred=-8.00D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00356 0.00510 0.00614 0.00937 Eigenvalues --- 0.01159 0.01324 0.01501 0.01620 0.01842 Eigenvalues --- 0.01868 0.01896 0.01968 0.02092 0.02119 Eigenvalues --- 0.02127 0.02146 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02319 0.02441 0.02486 0.02500 0.02524 Eigenvalues --- 0.02726 0.03632 0.04721 0.05418 0.05506 Eigenvalues --- 0.05829 0.06349 0.06442 0.07279 0.07471 Eigenvalues --- 0.07926 0.08344 0.09107 0.11781 0.12715 Eigenvalues --- 0.14163 0.15714 0.15843 0.15974 0.15996 Eigenvalues --- 0.16004 0.16010 0.16025 0.16045 0.16111 Eigenvalues --- 0.16144 0.16861 0.19857 0.21878 0.22136 Eigenvalues --- 0.22945 0.22976 0.23483 0.23621 0.23772 Eigenvalues --- 0.23887 0.24253 0.24520 0.24895 0.24991 Eigenvalues --- 0.25065 0.25588 0.25881 0.26317 0.26993 Eigenvalues --- 0.28502 0.29489 0.32989 0.33748 0.34748 Eigenvalues --- 0.34938 0.35435 0.35549 0.35738 0.35851 Eigenvalues --- 0.35878 0.35921 0.35958 0.36136 0.36335 Eigenvalues --- 0.36408 0.36445 0.36644 0.38303 0.40635 Eigenvalues --- 0.41435 0.41643 0.42210 0.42931 0.43076 Eigenvalues --- 0.43755 0.45113 0.45918 0.46273 0.46480 Eigenvalues --- 0.47104 0.47226 0.47419 0.47944 0.49519 Eigenvalues --- 0.50912 0.52395 0.52547 0.52987 0.53436 Eigenvalues --- 0.53931 0.54726 0.56311 0.57356 0.58265 Eigenvalues --- 0.60636 0.67080 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.87194813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11770263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61430 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78501 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00001 0.00001 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 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D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 -0.00000 0.00000 -0.00000 -0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13230 0.00000 0.00000 -0.00001 -0.00001 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08646 -0.00000 0.00000 -0.00007 -0.00007 -3.08653 D80 0.05617 -0.00000 0.00000 -0.00007 -0.00007 0.05611 D81 0.06573 -0.00000 0.00000 -0.00007 -0.00007 0.06566 D82 -3.07482 -0.00000 0.00000 -0.00007 -0.00007 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00001 0.00001 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.473870D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342315 7.762459 2 9 0 -0.198561 7.362745 1.421516 3 9 0 2.998686 10.100563 4.847680 4 8 0 2.761368 5.897940 5.089917 5 1 0 1.817861 5.707476 5.021251 6 7 0 4.873586 6.227598 1.527512 7 7 0 4.819748 8.234200 2.561549 8 7 0 4.705050 7.231194 3.459931 9 7 0 1.903803 7.715301 8.766796 10 7 0 -0.137032 9.173426 15.922657 11 6 0 4.921957 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824484 13 6 0 4.442724 7.513022 4.846434 14 6 0 2.948307 7.290981 5.173660 15 6 0 2.060758 8.056270 4.149316 16 6 0 1.277396 7.345456 3.241151 17 6 0 0.552535 8.055220 2.301452 18 6 0 0.533899 9.447132 2.278529 19 6 0 1.343421 10.150886 3.152191 20 6 0 2.099716 9.442020 4.040771 21 6 0 2.594258 7.819433 6.500906 22 6 0 2.235036 7.103525 7.621654 23 6 0 1.793064 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749058 25 6 0 1.277558 7.323457 11.083199 26 6 0 1.080146 6.438972 12.146535 27 6 0 0.716229 6.910695 13.393870 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742723 9.176968 12.534289 30 6 0 1.106060 8.695201 11.291796 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042442 8.095786 0.484968 33 1 0 4.637785 5.109140 3.344174 34 1 0 1.259821 6.266844 3.208682 35 1 0 -0.156507 9.934273 1.596489 36 1 0 2.603942 8.893406 6.620754 37 1 0 1.641142 4.627630 9.985840 38 1 0 1.212601 5.375373 12.012431 39 1 0 0.565085 6.224202 14.213570 40 1 0 0.609992 10.237112 12.692028 41 1 0 1.260088 9.375414 10.467614 42 1 0 4.721543 8.543483 5.030351 43 1 0 5.030331 6.848485 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828184 5.198699 5.434945 4.154620 4.670567 7 N 6.488219 5.219438 3.467848 4.010945 4.630960 8 N 5.308879 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648357 4.716748 4.190186 4.250629 10 N 9.321453 14.613879 11.547616 11.682371 11.604959 11 C 7.240077 5.125124 4.666939 4.576386 5.107713 12 C 5.576320 5.288096 4.849025 3.003233 3.661430 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777662 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812080 19 C 6.720908 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375838 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665681 4.154555 2.853095 2.980786 23 C 1.678652 8.406936 6.564644 4.410237 4.357929 24 C 2.556950 8.548090 6.033688 4.880512 4.865577 25 C 3.983416 9.773873 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200624 27 C 6.039632 12.015759 9.403310 8.611847 8.530069 28 C 6.743860 12.227420 9.261405 9.103683 9.038990 29 C 6.300773 11.299166 8.063893 8.381267 8.345001 30 C 4.997099 10.044895 6.861757 7.002001 6.982328 31 C 8.165961 13.535722 10.506209 10.526637 10.454159 32 H 8.272189 5.374251 5.218172 5.589219 6.056385 33 H 5.035109 5.671471 5.464565 2.681559 3.335050 34 H 4.747763 2.553790 4.517452 2.435113 1.977298 35 H 8.051164 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409572 9.176765 7.628671 5.180605 5.083743 38 H 4.371182 10.867773 8.766480 7.112873 7.025185 39 H 6.721670 12.865306 10.424418 9.389950 9.291673 40 H 7.134289 11.659339 8.201116 9.013818 8.989848 41 H 4.953064 9.381385 5.927244 6.577711 6.589973 42 H 4.888584 6.214922 2.329400 3.293134 4.058865 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188210 2.854519 4.632711 12.028711 16 C 4.137481 3.714832 3.436529 5.573322 12.890411 17 C 4.755068 4.278877 4.389131 6.613784 13.684412 18 C 5.455484 4.463161 4.868736 6.853720 13.663356 19 C 5.522123 4.013402 4.463167 6.145721 12.893098 20 C 4.933897 3.323477 3.465962 5.035400 12.093568 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698340 5.793429 4.841199 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298285 7.751775 24 C 8.848851 7.973025 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444109 9.445879 3.705410 4.818492 27 C 12.592089 11.658890 10.709648 4.844331 3.498967 28 C 12.980659 11.829212 11.002576 5.044320 2.586962 29 C 12.120725 10.815105 10.091088 4.204591 3.500717 30 C 10.752887 9.498485 8.742663 2.823513 4.818594 31 C 14.382863 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608445 14.054733 34 H 3.985871 4.118537 3.586460 5.779737 13.116576 35 H 6.248683 5.346466 5.866327 7.783445 14.346371 36 H 6.180528 4.671347 4.143477 2.546296 9.701379 37 H 9.195211 8.844828 7.665087 3.329981 7.685829 38 H 11.138340 10.512067 9.422660 4.060439 5.615745 39 H 13.397734 12.566298 11.566940 5.803697 3.480211 40 H 12.605588 11.151695 10.537393 4.841583 3.482304 41 H 10.143546 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620977 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980678 3.592078 2.540641 1.556500 0.000000 16 C 4.079620 3.709676 3.553071 2.555289 1.394158 17 C 4.482106 4.662135 4.680223 3.817508 2.385234 18 C 4.844905 5.426228 5.061011 4.342826 2.786690 19 C 4.733428 5.329189 4.408454 3.852409 2.428219 20 C 4.276054 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772680 5.508235 3.569793 2.556672 3.604890 23 C 8.793827 7.197692 5.618532 4.709741 5.822223 24 C 8.972150 7.615486 5.676487 4.774008 5.742964 25 C 10.327916 9.040835 6.996531 6.141263 7.016349 26 C 11.447902 10.017797 8.108760 7.268902 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765077 9.605054 8.810098 9.565664 29 C 11.978142 10.952362 8.692632 7.912042 8.561598 30 C 10.639400 9.582382 7.353474 6.541965 7.234273 31 C 14.320058 13.172524 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280661 3.495651 3.790259 2.785853 2.174474 35 H 5.600315 6.361672 6.130051 5.424299 3.867827 36 H 5.840747 5.198323 2.904271 2.186420 2.665305 37 H 9.633352 7.926169 6.525937 5.653247 6.782084 38 H 11.434795 9.860160 8.145842 7.311020 8.350758 39 H 13.580051 12.127118 10.219608 9.409450 10.338410 40 H 12.354881 11.483818 9.146794 8.406739 8.935251 41 H 9.921536 9.028713 6.722748 5.934719 6.504007 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660485 6.077446 5.482471 4.278971 23 C 6.425015 7.621330 8.215992 7.780280 6.638338 24 C 6.538242 7.625970 7.990115 7.385089 6.286144 25 C 7.842079 8.841958 9.087641 8.420188 7.400003 26 C 8.953574 9.990810 10.330777 9.733748 8.704093 27 C 10.177506 11.152510 11.402524 10.760306 9.787855 28 C 10.418488 11.292347 11.372657 10.634976 9.745446 29 C 9.486977 10.295895 10.261443 9.451620 8.605320 30 C 8.164806 9.030075 9.062657 8.272154 7.356797 31 C 11.776942 12.603328 12.623062 11.864946 11.028465 32 H 4.726003 4.843606 5.036860 5.002026 4.807880 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484295 9.157305 8.791687 7.663712 38 H 8.990038 10.095562 10.573017 10.066106 8.992883 39 H 11.052538 12.052027 12.362583 11.763450 10.779392 40 H 9.905866 10.617345 10.443697 9.568377 8.814516 41 H 7.506184 8.302394 8.221533 7.356882 6.481799 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098940 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813657 9.941023 11.273568 33 H 4.635368 5.295999 6.678928 7.273645 8.722776 34 H 3.876853 4.596238 6.235718 6.578189 7.945109 35 H 6.007708 7.073558 9.162074 8.905096 9.943368 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057966 5.875229 7.070111 43 H 2.815468 3.532839 5.242862 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666027 13.857763 12.839107 11.517028 33 H 9.586803 10.937119 11.481711 10.778541 9.407317 34 H 8.941315 10.219985 10.600922 9.782799 8.441404 35 H 11.182572 12.209909 12.128404 11.000800 9.855372 36 H 6.235420 7.305458 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266125 9.415784 9.528857 8.517124 7.231904 43 H 7.762907 9.016768 9.382270 8.580187 7.254613 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985864 5.007181 3.573412 0.000000 35 H 13.336391 5.625352 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580429 10.670685 7.302290 6.983000 10.088271 38 H 4.567048 12.447920 9.324239 8.848894 11.452068 39 H 2.665268 14.561046 11.660790 11.026878 13.171031 40 H 2.667109 13.162225 11.397437 10.301415 11.126105 41 H 4.583271 10.751598 8.964001 7.896537 9.000885 42 H 10.851877 4.578636 3.826868 4.526045 6.125445 43 H 10.758293 5.144903 2.779511 4.438183 7.174878 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671341 7.027066 8.432024 10.343439 8.858585 43 H 3.373229 6.062516 7.711366 9.831926 9.115254 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746302 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997030711 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645088267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000064 -0.000036 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1988 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000971 -0.000000193 -0.000000479 2 9 -0.000001862 0.000002502 0.000000696 3 9 0.000000666 -0.000000040 0.000000224 4 8 -0.000001472 0.000000049 -0.000000550 5 1 -0.000001648 0.000000602 -0.000000303 6 7 -0.000002435 -0.000000281 -0.000001224 7 7 -0.000001041 -0.000000494 -0.000000679 8 7 -0.000001299 -0.000000669 -0.000000920 9 7 0.000000673 -0.000000272 0.000000068 10 7 0.000003747 -0.000000731 0.000001061 11 6 -0.000001744 -0.000000332 -0.000000888 12 6 -0.000002150 -0.000000443 -0.000001078 13 6 -0.000000692 -0.000000792 -0.000000684 14 6 -0.000000718 -0.000000037 -0.000000191 15 6 -0.000000632 0.000000615 0.000000134 16 6 -0.000001326 0.000001304 0.000000191 17 6 -0.000001204 0.000001857 0.000000633 18 6 -0.000000520 0.000001785 0.000000859 19 6 0.000000170 0.000001504 0.000000773 20 6 0.000000242 0.000000642 0.000000589 21 6 0.000000010 -0.000000180 -0.000000163 22 6 -0.000000008 -0.000000192 -0.000000120 23 6 -0.000000366 -0.000000358 -0.000000372 24 6 0.000000479 -0.000000352 0.000000004 25 6 0.000001206 -0.000000412 0.000000196 26 6 0.000001033 -0.000000565 0.000000131 27 6 0.000001710 -0.000000603 0.000000308 28 6 0.000002520 -0.000000609 0.000000639 29 6 0.000002637 -0.000000478 0.000000818 30 6 0.000001988 -0.000000378 0.000000582 31 6 0.000003154 -0.000000647 0.000000912 32 1 -0.000001763 -0.000000162 -0.000000817 33 1 -0.000002501 -0.000000574 -0.000001332 34 1 -0.000001913 0.000001314 -0.000000026 35 1 -0.000000414 0.000002456 0.000001256 36 1 0.000000625 -0.000000191 0.000000154 37 1 -0.000000642 -0.000000376 -0.000000478 38 1 0.000000432 -0.000000608 -0.000000193 39 1 0.000001583 -0.000000731 0.000000211 40 1 0.000003278 -0.000000420 0.000001073 41 1 0.000002096 -0.000000285 0.000000674 42 1 -0.000000072 -0.000000980 -0.000000606 43 1 -0.000000859 -0.000001243 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001133 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 0.000000027 Search for a local minimum. Step number 95 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 95 DE= 1.09D-11 DEPred=-1.47D-11 R=-7.40D-01 Trust test=-7.40D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00107 0.00356 0.00529 0.00620 0.00952 Eigenvalues --- 0.01166 0.01327 0.01503 0.01621 0.01842 Eigenvalues --- 0.01869 0.01896 0.01970 0.02090 0.02119 Eigenvalues --- 0.02127 0.02145 0.02183 0.02188 0.02212 Eigenvalues --- 0.02226 0.02232 0.02254 0.02257 0.02292 Eigenvalues --- 0.02316 0.02433 0.02486 0.02501 0.02524 Eigenvalues --- 0.02729 0.03637 0.04714 0.05405 0.05507 Eigenvalues --- 0.05814 0.06359 0.06483 0.07277 0.07523 Eigenvalues --- 0.07924 0.08343 0.09105 0.11771 0.12713 Eigenvalues --- 0.14172 0.15713 0.15861 0.15974 0.15995 Eigenvalues --- 0.16005 0.16010 0.16027 0.16044 0.16114 Eigenvalues --- 0.16153 0.16850 0.19836 0.21859 0.22123 Eigenvalues --- 0.22942 0.22979 0.23470 0.23650 0.23777 Eigenvalues --- 0.23911 0.24278 0.24512 0.24892 0.24992 Eigenvalues --- 0.25112 0.25576 0.25877 0.26327 0.26985 Eigenvalues --- 0.28478 0.29480 0.33046 0.33840 0.34760 Eigenvalues --- 0.34951 0.35490 0.35638 0.35739 0.35851 Eigenvalues --- 0.35878 0.35926 0.35957 0.36131 0.36330 Eigenvalues --- 0.36409 0.36453 0.36640 0.38627 0.40652 Eigenvalues --- 0.41427 0.41654 0.42209 0.42902 0.43027 Eigenvalues --- 0.43784 0.45103 0.45925 0.46278 0.46466 Eigenvalues --- 0.47092 0.47216 0.47418 0.47944 0.49538 Eigenvalues --- 0.50833 0.52399 0.52524 0.52992 0.53419 Eigenvalues --- 0.54217 0.54784 0.56401 0.57341 0.58280 Eigenvalues --- 0.60630 0.67155 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.13031555D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07310609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 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2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 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0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 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-3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 0.00001 0.00001 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00005 0.00005 -3.08648 D80 0.05611 0.00000 0.00000 0.00005 0.00005 0.05616 D81 0.06566 0.00000 0.00000 0.00006 0.00006 0.06572 D82 -3.07489 0.00000 0.00000 0.00005 0.00005 -3.07483 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.163720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234283 5.342314 7.762455 2 9 0 -0.198555 7.362770 1.421507 3 9 0 2.998701 10.100562 4.847683 4 8 0 2.761353 5.897940 5.089914 5 1 0 1.817846 5.707482 5.021245 6 7 0 4.873583 6.227586 1.527514 7 7 0 4.819757 8.234187 2.561554 8 7 0 4.705048 7.231181 3.459934 9 7 0 1.903799 7.715301 8.766795 10 7 0 -0.137021 9.173423 15.922662 11 6 0 4.921965 7.579978 1.423059 12 6 0 4.727322 6.046972 2.824486 13 6 0 4.442722 7.513010 4.846437 14 6 0 2.948302 7.290979 5.173659 15 6 0 2.060761 8.056276 4.149314 16 6 0 1.277397 7.345469 3.241146 17 6 0 0.552543 8.055239 2.301446 18 6 0 0.533916 9.447151 2.278526 19 6 0 1.343440 10.150898 3.152191 20 6 0 2.099728 9.442025 4.040772 21 6 0 2.594254 7.819432 6.500905 22 6 0 2.235027 7.103525 7.621652 23 6 0 1.793046 5.501511 9.374236 24 6 0 1.660232 6.846267 9.749056 25 6 0 1.277555 7.323458 11.083199 26 6 0 1.080202 6.438976 12.146549 27 6 0 0.716289 6.910698 13.393886 28 6 0 0.545616 8.283464 13.591492 29 6 0 0.742667 9.176962 12.534277 30 6 0 1.106002 8.695197 11.291783 31 6 0 0.168960 8.774642 14.878385 32 1 0 5.042457 8.095774 0.484974 33 1 0 4.637766 5.109129 3.344175 34 1 0 1.259815 6.266856 3.208675 35 1 0 -0.156485 9.934297 1.596484 36 1 0 2.603946 8.893404 6.620755 37 1 0 1.641115 4.627631 9.985836 38 1 0 1.212706 5.375382 12.012455 39 1 0 0.565192 6.224209 14.213597 40 1 0 0.609893 10.237102 12.692006 41 1 0 1.259985 9.375406 10.467590 42 1 0 4.721548 8.543469 5.030356 43 1 0 5.030323 6.848468 5.476377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085801 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828184 5.198698 5.434946 4.154620 4.670566 7 N 6.488218 5.219438 3.467850 4.010945 4.630960 8 N 5.308878 5.312046 3.615358 2.865714 3.618741 9 N 2.597881 7.648361 4.716748 4.190185 4.250632 10 N 9.321451 14.613889 11.547619 11.682371 11.604962 11 C 7.240077 5.125125 4.666941 4.576387 5.107714 12 C 5.576318 5.288094 4.849026 3.003233 3.661428 13 C 4.253503 5.770110 2.963211 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036914 2.343036 3.624140 2.777663 2.478677 17 C 6.325412 1.348316 4.080485 4.160329 3.809234 18 C 7.057933 2.369734 3.619763 5.046016 4.812079 19 C 6.720909 3.625835 2.370046 4.883944 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665683 4.154555 2.853095 2.980788 23 C 1.678652 8.406941 6.564644 4.410237 4.357932 24 C 2.556950 8.548096 6.033688 4.880512 4.865580 25 C 3.983415 9.773880 7.039624 6.336657 6.296870 26 C 4.664209 10.840440 8.388163 7.274276 7.200636 27 C 6.039631 12.015788 9.403308 8.611847 8.530080 28 C 6.743859 12.227429 9.261407 9.103683 9.038993 29 C 6.300772 11.299153 8.063898 8.381266 8.344996 30 C 4.997099 10.044879 6.861762 7.002001 6.982321 31 C 8.165960 13.535731 10.506211 10.526637 10.454162 32 H 8.272189 5.374253 5.218175 5.589220 6.056386 33 H 5.035107 5.671469 5.464565 2.681558 3.335047 34 H 4.747766 2.553789 4.517452 2.435114 1.977298 35 H 8.051167 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181019 3.367648 3.650546 37 H 2.409573 9.176770 7.628671 5.180605 5.083746 38 H 4.371180 10.867822 8.766473 7.112872 7.025205 39 H 6.721669 12.865349 10.424415 9.389950 9.291689 40 H 7.134288 11.659310 8.201124 9.013818 8.989838 41 H 4.953063 9.381346 5.927253 6.577710 6.589958 42 H 4.888583 6.214922 2.329400 3.293134 4.058866 43 H 3.913118 6.636839 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020311 0.000000 10 N 15.524316 14.281843 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787241 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028715 16 C 4.137481 3.714833 3.436528 5.573325 12.890417 17 C 4.755068 4.278878 4.389131 6.613788 13.684421 18 C 5.455485 4.463163 4.868737 6.853723 13.663365 19 C 5.522124 4.013404 4.463168 6.145724 12.893106 20 C 4.933898 3.323480 3.465963 5.035401 12.093574 21 C 5.697712 4.543498 3.748199 2.371040 9.902660 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460965 7.939845 6.815459 2.298286 7.751772 24 C 8.848849 7.973024 6.998008 1.333935 6.838069 25 C 10.268566 9.273352 8.358851 2.431347 5.370643 26 C 11.278223 10.444098 9.445865 3.705409 4.818492 27 C 12.592081 11.658880 10.709636 4.844330 3.498967 28 C 12.980658 11.829212 11.002574 5.044321 2.586962 29 C 12.120731 10.815115 10.091097 4.204593 3.500717 30 C 10.752893 9.498495 8.742673 2.823516 4.818594 31 C 14.382862 13.176735 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608443 14.054729 34 H 3.985870 4.118537 3.586459 5.779741 13.116583 35 H 6.248683 5.346468 5.866327 7.783449 14.346383 36 H 6.180528 4.671348 4.143477 2.546296 9.701381 37 H 9.195211 8.844828 7.665087 3.329980 7.685824 38 H 11.138324 10.512047 9.422635 4.060436 5.615745 39 H 13.397721 12.566283 11.566921 5.803695 3.480211 40 H 12.605599 11.151712 10.537409 4.841586 3.482304 41 H 10.143560 8.745271 8.097740 2.462346 5.634735 42 H 4.201943 2.490037 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620974 11.884096 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079621 3.709675 3.553071 2.555289 1.394158 17 C 4.482107 4.662134 4.680223 3.817508 2.385234 18 C 4.844908 5.426228 5.061011 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428219 20 C 4.276057 4.462061 3.140034 2.574979 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422951 22 C 6.772681 5.508234 3.569792 2.556672 3.604891 23 C 8.793826 7.197689 5.618530 4.709741 5.822225 24 C 8.972149 7.615483 5.676484 4.774008 5.742966 25 C 10.327915 9.040832 6.996528 6.141263 7.016351 26 C 11.447894 10.017785 8.108744 7.268899 8.217841 27 C 12.705760 11.337840 9.343873 8.526348 9.411804 28 C 12.950602 11.765075 9.605052 8.810099 9.565668 29 C 11.978150 10.952368 8.692642 7.912045 8.561596 30 C 10.639408 9.582389 7.353486 6.541967 7.234269 31 C 14.320059 13.172522 10.977101 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280661 3.495649 3.790259 2.785854 2.174474 35 H 5.600317 6.361671 6.130051 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926168 6.525936 5.653247 6.782086 38 H 11.434779 9.860139 8.145813 7.311015 8.350771 39 H 13.580039 12.127102 10.219586 9.409447 10.338423 40 H 12.354895 11.483830 9.146814 8.406743 8.935245 41 H 9.921552 9.028728 6.722774 5.934724 6.503995 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988248 22 C 4.490482 5.660487 6.077447 5.482472 4.278972 23 C 6.425019 7.621334 8.215996 7.780283 6.638339 24 C 6.538246 7.625975 7.990120 7.385092 6.286146 25 C 7.842084 8.841964 9.087648 8.420193 7.400005 26 C 8.953593 9.990835 10.330800 9.733763 8.704100 27 C 10.177524 11.152533 11.402547 10.760322 9.787863 28 C 10.418494 11.292355 11.372665 10.634983 9.745450 29 C 9.486970 10.295885 10.261434 9.451615 8.605319 30 C 8.164797 9.030062 9.062645 8.272147 7.356794 31 C 11.776948 12.603336 12.623071 11.864954 11.028469 32 H 4.726005 4.843609 5.036863 5.002030 4.807884 33 H 4.037811 5.143530 6.065940 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280782 8.484299 9.157308 8.791689 7.663714 38 H 8.990066 10.095600 10.573053 10.066128 8.992894 39 H 11.052563 12.052061 12.362616 11.763472 10.779403 40 H 9.905850 10.617323 10.443676 9.568364 8.814511 41 H 7.506160 8.302362 8.221502 7.356862 6.481790 42 H 4.061853 5.006587 5.091706 4.186041 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005939 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203901 4.251143 2.783682 29 C 6.455451 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787960 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722772 34 H 3.876854 4.596240 6.235722 6.578194 7.945114 35 H 6.007709 7.073561 9.162079 8.905101 9.943375 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185405 4.828123 2.704238 2.736194 2.159333 39 H 8.133108 6.856769 5.044733 4.638771 3.393406 40 H 6.936321 6.178095 5.901971 4.611066 3.394607 41 H 4.464966 3.769816 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057964 5.875226 7.070108 43 H 2.815467 3.532837 5.242858 5.441811 6.763530 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427260 13.666021 13.857764 12.839115 11.517036 33 H 9.586790 10.937107 11.481707 10.778546 9.407323 34 H 8.941335 10.220003 10.600928 9.782792 8.441394 35 H 11.182600 12.209937 12.128414 11.000789 9.855357 36 H 6.235416 7.305455 7.293829 6.206007 4.909341 37 H 2.874765 4.205056 5.250332 5.291330 4.305454 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401312 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266105 9.415767 9.528854 8.517138 7.231920 43 H 7.762882 9.016746 9.382266 8.580200 7.254630 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901326 4.154378 0.000000 34 H 11.985870 5.007182 3.573409 0.000000 35 H 13.336402 5.625355 7.022928 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510846 5.826383 37 H 6.580424 10.670686 7.302289 6.983005 10.088275 38 H 4.567048 12.447906 9.324216 8.848926 11.452111 39 H 2.665268 14.561036 11.660772 11.026905 13.171071 40 H 2.667109 13.162239 11.397448 10.301398 11.126079 41 H 4.583271 10.751613 8.964015 7.896513 9.000848 42 H 10.851875 4.578636 3.826868 4.526045 6.125445 43 H 10.758288 5.144903 2.779512 4.438183 7.174878 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586537 2.202238 0.000000 39 H 8.302553 4.645496 2.446386 0.000000 40 H 6.530074 6.312918 4.945856 4.291918 0.000000 41 H 4.103255 4.787349 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431990 10.343413 8.858610 43 H 3.373228 6.062513 7.711323 9.831893 9.115281 41 42 43 41 H 0.000000 42 H 6.499081 0.000000 43 H 6.746338 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355088 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995563018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643620598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000050 0.000028 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2003 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3046 2901. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000917 -0.000000241 -0.000000520 2 9 -0.000001853 0.000002511 0.000000708 3 9 0.000000695 -0.000000061 0.000000285 4 8 -0.000001460 0.000000030 -0.000000603 5 1 -0.000001672 0.000000603 -0.000000296 6 7 -0.000002460 -0.000000304 -0.000001188 7 7 -0.000000955 -0.000000430 -0.000000692 8 7 -0.000001363 -0.000000644 -0.000000990 9 7 0.000000685 -0.000000244 0.000000086 10 7 0.000003743 -0.000000727 0.000001061 11 6 -0.000001800 -0.000000323 -0.000000812 12 6 -0.000002070 -0.000000512 -0.000001121 13 6 -0.000000759 -0.000000781 -0.000000721 14 6 -0.000000727 0.000000025 -0.000000318 15 6 -0.000000601 0.000000621 0.000000165 16 6 -0.000001299 0.000001305 0.000000218 17 6 -0.000001214 0.000001905 0.000000617 18 6 -0.000000463 0.000001888 0.000000931 19 6 0.000000163 0.000001237 0.000000784 20 6 0.000000173 0.000000687 0.000000482 21 6 0.000000004 -0.000000116 -0.000000189 22 6 -0.000000084 -0.000000213 -0.000000066 23 6 -0.000000355 -0.000000360 -0.000000375 24 6 0.000000511 -0.000000345 0.000000085 25 6 0.000001171 -0.000000414 0.000000190 26 6 0.000001033 -0.000000548 0.000000088 27 6 0.000001674 -0.000000620 0.000000295 28 6 0.000002518 -0.000000592 0.000000654 29 6 0.000002677 -0.000000467 0.000000814 30 6 0.000001999 -0.000000403 0.000000564 31 6 0.000003157 -0.000000648 0.000000936 32 1 -0.000001769 -0.000000165 -0.000000803 33 1 -0.000002496 -0.000000579 -0.000001332 34 1 -0.000001904 0.000001290 0.000000002 35 1 -0.000000418 0.000002439 0.000001257 36 1 0.000000607 -0.000000143 0.000000162 37 1 -0.000000649 -0.000000399 -0.000000483 38 1 0.000000402 -0.000000611 -0.000000182 39 1 0.000001570 -0.000000740 0.000000215 40 1 0.000003292 -0.000000409 0.000001080 41 1 0.000002122 -0.000000280 0.000000682 42 1 -0.000000075 -0.000000958 -0.000000603 43 1 -0.000000834 -0.000001266 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000024 Search for a local minimum. Step number 96 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 96 DE= -2.41D-11 DEPred=-7.16D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00359 0.00514 0.00617 0.00939 Eigenvalues --- 0.01162 0.01324 0.01502 0.01622 0.01842 Eigenvalues --- 0.01869 0.01897 0.01968 0.02093 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02188 0.02214 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02329 0.02444 0.02487 0.02501 0.02529 Eigenvalues --- 0.02729 0.03636 0.04722 0.05422 0.05505 Eigenvalues --- 0.05830 0.06355 0.06436 0.07279 0.07475 Eigenvalues --- 0.07927 0.08344 0.09107 0.11771 0.12714 Eigenvalues --- 0.14176 0.15714 0.15843 0.15976 0.15996 Eigenvalues --- 0.16004 0.16011 0.16027 0.16049 0.16111 Eigenvalues --- 0.16152 0.16851 0.19875 0.21876 0.22137 Eigenvalues --- 0.22946 0.22979 0.23479 0.23633 0.23770 Eigenvalues --- 0.23894 0.24257 0.24514 0.24891 0.24991 Eigenvalues --- 0.25077 0.25592 0.25880 0.26322 0.27006 Eigenvalues --- 0.28531 0.29498 0.33018 0.33763 0.34746 Eigenvalues --- 0.34953 0.35433 0.35567 0.35736 0.35850 Eigenvalues --- 0.35878 0.35925 0.35958 0.36132 0.36328 Eigenvalues --- 0.36410 0.36430 0.36641 0.38394 0.40643 Eigenvalues --- 0.41407 0.41641 0.42212 0.42928 0.43056 Eigenvalues --- 0.43782 0.45066 0.45900 0.46257 0.46476 Eigenvalues --- 0.47077 0.47210 0.47401 0.47909 0.49491 Eigenvalues --- 0.50864 0.52405 0.52516 0.52990 0.53463 Eigenvalues --- 0.54086 0.54750 0.56370 0.57318 0.58222 Eigenvalues --- 0.60661 0.67146 1.28892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.06079045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12463108D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 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2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95895 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11315 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00001 -0.00001 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08648 -0.00000 0.00000 -0.00006 -0.00006 -3.08653 D80 0.05616 -0.00000 0.00000 -0.00005 -0.00005 0.05610 D81 0.06572 -0.00000 0.00000 -0.00006 -0.00006 0.06566 D82 -3.07483 -0.00000 0.00000 -0.00006 -0.00006 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.307264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234305 5.342315 7.762459 2 9 0 -0.198562 7.362744 1.421518 3 9 0 2.998687 10.100563 4.847680 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817863 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527511 7 7 0 4.819747 8.234201 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715300 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921956 7.579991 1.423054 12 6 0 4.727332 6.046984 2.824483 13 6 0 4.442726 7.513023 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060758 8.056269 4.149317 16 6 0 1.277396 7.345455 3.241152 17 6 0 0.552534 8.055219 2.301454 18 6 0 0.533897 9.447131 2.278531 19 6 0 1.343420 10.150886 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594259 7.819432 6.500906 22 6 0 2.235037 7.103525 7.621654 23 6 0 1.793063 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749058 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080143 6.438972 12.146534 27 6 0 0.716226 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742725 9.176968 12.534289 30 6 0 1.106062 8.695202 11.291796 31 6 0 0.168952 8.774646 14.878381 32 1 0 5.042441 8.095787 0.484968 33 1 0 4.637786 5.109141 3.344173 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156510 9.934272 1.596492 36 1 0 2.603944 8.893405 6.620754 37 1 0 1.641141 4.627629 9.985840 38 1 0 1.212597 5.375373 12.012430 39 1 0 0.565080 6.224202 14.213569 40 1 0 0.609996 10.237113 12.692028 41 1 0 1.260092 9.375414 10.467614 42 1 0 4.721544 8.543483 5.030350 43 1 0 5.030333 6.848485 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198700 5.434944 4.154620 4.670567 7 N 6.488219 5.219439 3.467847 4.010945 4.630960 8 N 5.308880 5.312047 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250629 10 N 9.321453 14.613876 11.547616 11.682371 11.604959 11 C 7.240078 5.125125 4.666938 4.576387 5.107713 12 C 5.576321 5.288097 4.849025 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036910 2.343036 3.624140 2.777662 2.478677 17 C 6.325408 1.348316 4.080485 4.160329 3.809234 18 C 7.057930 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665680 4.154556 2.853096 2.980785 23 C 1.678652 8.406934 6.564644 4.410237 4.357928 24 C 2.556950 8.548088 6.033688 4.880512 4.865577 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664211 10.840406 8.388166 7.274276 7.200623 27 C 6.039632 12.015755 9.403310 8.611847 8.530069 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299164 8.063892 8.381267 8.345001 30 C 4.997099 10.044893 6.861757 7.002002 6.982328 31 C 8.165961 13.535719 10.506209 10.526637 10.454159 32 H 8.272190 5.374253 5.218171 5.589219 6.056386 33 H 5.035111 5.671471 5.464565 2.681560 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051163 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409572 9.176762 7.628671 5.180605 5.083742 38 H 4.371182 10.867769 8.766480 7.112873 7.025184 39 H 6.721670 12.865302 10.424418 9.389950 9.291672 40 H 7.134289 11.659338 8.201115 9.013818 8.989848 41 H 4.953064 9.381384 5.927244 6.577712 6.589974 42 H 4.888585 6.214923 2.329400 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854519 4.632711 12.028710 16 C 4.137481 3.714833 3.436529 5.573321 12.890409 17 C 4.755068 4.278878 4.389132 6.613783 13.684409 18 C 5.455485 4.463162 4.868737 6.853718 13.663353 19 C 5.522123 4.013402 4.463167 6.145720 12.893095 20 C 4.933897 3.323477 3.465962 5.035399 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902658 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751775 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445880 3.705410 4.818492 27 C 12.592090 11.658891 10.709649 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120725 10.815105 10.091088 4.204591 3.500717 30 C 10.752887 9.498485 8.742663 2.823513 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985872 4.118538 3.586461 5.779736 13.116575 35 H 6.248683 5.346467 5.866327 7.783443 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195213 8.844829 7.665089 3.329981 7.685829 38 H 11.138342 10.512069 9.422662 4.060439 5.615744 39 H 13.397735 12.566299 11.566941 5.803697 3.480211 40 H 12.605588 11.151694 10.537393 4.841583 3.482304 41 H 10.143546 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620979 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079621 3.709676 3.553072 2.555289 1.394158 17 C 4.482107 4.662135 4.680223 3.817508 2.385234 18 C 4.844906 5.426228 5.061011 4.342826 2.786690 19 C 4.733428 5.329189 4.408454 3.852409 2.428219 20 C 4.276054 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447903 10.017798 8.108762 7.268902 8.217831 27 C 12.705768 11.337852 9.343889 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978141 10.952362 8.692632 7.912042 8.561597 30 C 10.639400 9.582382 7.353474 6.541965 7.234272 31 C 14.320059 13.172525 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280662 3.495651 3.790260 2.785854 2.174474 35 H 5.600316 6.361672 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926170 6.525938 5.653247 6.782083 38 H 11.434797 9.860162 8.145844 7.311020 8.350756 39 H 13.580052 12.127120 10.219610 9.409450 10.338409 40 H 12.354881 11.483818 9.146794 8.406739 8.935251 41 H 9.921536 9.028713 6.722747 5.934719 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215990 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087639 8.420187 7.400001 26 C 8.953572 9.990808 10.330774 9.733745 8.704091 27 C 10.177504 11.152507 11.402521 10.760304 9.787853 28 C 10.418486 11.292345 11.372655 10.634974 9.745444 29 C 9.486976 10.295893 10.261441 9.451618 8.605319 30 C 8.164805 9.030074 9.062655 8.272152 7.356796 31 C 11.776940 12.603325 12.623059 11.864944 11.028463 32 H 4.726004 4.843607 5.036861 5.002027 4.807880 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990035 10.095559 10.573014 10.066103 8.992882 39 H 11.052535 12.052024 12.362579 11.763448 10.779390 40 H 9.905865 10.617344 10.443695 9.568375 8.814515 41 H 7.506183 8.302393 8.221532 7.356881 6.481798 42 H 4.061854 5.006588 5.091706 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876852 4.596237 6.235716 6.578188 7.945108 35 H 6.007708 7.073557 9.162072 8.905093 9.943365 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133112 6.856771 5.044734 4.638771 3.393406 40 H 6.936315 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869245 6.057968 5.875230 7.070112 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857763 12.839107 11.517027 33 H 9.586805 10.937121 11.481712 10.778541 9.407317 34 H 8.941314 10.219983 10.600921 9.782798 8.441403 35 H 11.182568 12.209905 12.128401 11.000797 9.855370 36 H 6.235420 7.305458 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415786 9.528857 8.517124 7.231904 43 H 7.762910 9.016771 9.382272 8.580188 7.254614 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007182 3.573412 0.000000 35 H 13.336387 5.625353 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580429 10.670686 7.302292 6.982999 10.088268 38 H 4.567047 12.447921 9.324241 8.848892 11.452064 39 H 2.665268 14.561047 11.660792 11.026876 13.171027 40 H 2.667109 13.162225 11.397437 10.301414 11.126103 41 H 4.583271 10.751597 8.964001 7.896537 9.000883 42 H 10.851877 4.578636 3.826868 4.526045 6.125446 43 H 10.758294 5.144903 2.779511 4.438183 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103243 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432026 10.343441 8.858584 43 H 3.373229 6.062518 7.711370 9.831929 9.115255 41 42 43 41 H 0.000000 42 H 6.499046 0.000000 43 H 6.746302 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997045564 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645103130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000052 -0.000029 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3370 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 97. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 -0.000000198 -0.000000542 2 9 -0.000001868 0.000002500 0.000000697 3 9 0.000000673 -0.000000057 0.000000229 4 8 -0.000001453 0.000000048 -0.000000551 5 1 -0.000001655 0.000000612 -0.000000306 6 7 -0.000002435 -0.000000286 -0.000001224 7 7 -0.000001034 -0.000000476 -0.000000693 8 7 -0.000001299 -0.000000663 -0.000000936 9 7 0.000000663 -0.000000216 0.000000106 10 7 0.000003749 -0.000000727 0.000001070 11 6 -0.000001751 -0.000000325 -0.000000870 12 6 -0.000002151 -0.000000467 -0.000001076 13 6 -0.000000702 -0.000000786 -0.000000680 14 6 -0.000000736 -0.000000081 -0.000000285 15 6 -0.000000634 0.000000722 0.000000125 16 6 -0.000001338 0.000001269 0.000000173 17 6 -0.000001185 0.000001916 0.000000642 18 6 -0.000000431 0.000001942 0.000000948 19 6 0.000000201 0.000001094 0.000000828 20 6 0.000000138 0.000000802 0.000000462 21 6 0.000000037 -0.000000152 -0.000000187 22 6 -0.000000015 -0.000000245 -0.000000112 23 6 -0.000000371 -0.000000372 -0.000000332 24 6 0.000000462 -0.000000353 0.000000064 25 6 0.000001204 -0.000000408 0.000000207 26 6 0.000001036 -0.000000560 0.000000107 27 6 0.000001711 -0.000000613 0.000000305 28 6 0.000002528 -0.000000608 0.000000622 29 6 0.000002639 -0.000000467 0.000000812 30 6 0.000001993 -0.000000391 0.000000574 31 6 0.000003142 -0.000000640 0.000000930 32 1 -0.000001765 -0.000000166 -0.000000811 33 1 -0.000002499 -0.000000574 -0.000001331 34 1 -0.000001912 0.000001305 -0.000000016 35 1 -0.000000422 0.000002440 0.000001252 36 1 0.000000621 -0.000000149 0.000000165 37 1 -0.000000646 -0.000000399 -0.000000463 38 1 0.000000430 -0.000000614 -0.000000195 39 1 0.000001582 -0.000000736 0.000000217 40 1 0.000003278 -0.000000418 0.000001075 41 1 0.000002096 -0.000000283 0.000000675 42 1 -0.000000079 -0.000000969 -0.000000601 43 1 -0.000000851 -0.000001254 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001133 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 97 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 97 DE= -4.55D-12 DEPred=-8.31D-12 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00109 0.00355 0.00529 0.00619 0.00946 Eigenvalues --- 0.01165 0.01327 0.01504 0.01621 0.01843 Eigenvalues --- 0.01873 0.01899 0.01971 0.02091 0.02118 Eigenvalues --- 0.02127 0.02145 0.02183 0.02188 0.02213 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02293 Eigenvalues --- 0.02326 0.02437 0.02486 0.02501 0.02527 Eigenvalues --- 0.02730 0.03638 0.04714 0.05412 0.05505 Eigenvalues --- 0.05820 0.06361 0.06478 0.07279 0.07512 Eigenvalues --- 0.07929 0.08343 0.09100 0.11774 0.12715 Eigenvalues --- 0.14178 0.15728 0.15856 0.15974 0.15996 Eigenvalues --- 0.16005 0.16010 0.16028 0.16046 0.16109 Eigenvalues --- 0.16144 0.16863 0.19852 0.21862 0.22129 Eigenvalues --- 0.22931 0.22981 0.23471 0.23644 0.23774 Eigenvalues --- 0.23922 0.24262 0.24515 0.24894 0.24991 Eigenvalues --- 0.25112 0.25582 0.25878 0.26327 0.27000 Eigenvalues --- 0.28496 0.29495 0.33002 0.33851 0.34746 Eigenvalues --- 0.34961 0.35483 0.35602 0.35738 0.35851 Eigenvalues --- 0.35878 0.35927 0.35958 0.36141 0.36329 Eigenvalues --- 0.36411 0.36463 0.36646 0.38593 0.40654 Eigenvalues --- 0.41417 0.41630 0.42216 0.42901 0.43026 Eigenvalues --- 0.43770 0.45096 0.45960 0.46267 0.46525 Eigenvalues --- 0.47065 0.47219 0.47406 0.47910 0.49470 Eigenvalues --- 0.50859 0.52394 0.52518 0.52995 0.53459 Eigenvalues --- 0.54159 0.54761 0.56377 0.57329 0.58299 Eigenvalues --- 0.60659 0.67193 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.97647857D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08656295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 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2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00005 0.00005 -3.08649 D80 0.05610 0.00000 0.00000 0.00005 0.00005 0.05615 D81 0.06566 0.00000 0.00000 0.00005 0.00005 0.06571 D82 -3.07489 0.00000 0.00000 0.00005 0.00005 -3.07484 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.587601D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234287 5.342314 7.762456 2 9 0 -0.198557 7.362765 1.421509 3 9 0 2.998699 10.100562 4.847682 4 8 0 2.761356 5.897940 5.089914 5 1 0 1.817849 5.707481 5.021246 6 7 0 4.873584 6.227589 1.527514 7 7 0 4.819756 8.234190 2.561553 8 7 0 4.705049 7.231183 3.459934 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137023 9.173424 15.922661 11 6 0 4.921964 7.579980 1.423058 12 6 0 4.727324 6.046974 2.824485 13 6 0 4.442723 7.513012 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060760 8.056275 4.149314 16 6 0 1.277396 7.345466 3.241147 17 6 0 0.552541 8.055236 2.301447 18 6 0 0.533912 9.447148 2.278527 19 6 0 1.343437 10.150896 3.152191 20 6 0 2.099726 9.442024 4.040772 21 6 0 2.594255 7.819431 6.500905 22 6 0 2.235029 7.103525 7.621653 23 6 0 1.793048 5.501511 9.374237 24 6 0 1.660233 6.846267 9.749057 25 6 0 1.277555 7.323458 11.083199 26 6 0 1.080193 6.438976 12.146547 27 6 0 0.716279 6.910698 13.393883 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742676 9.176963 12.534279 30 6 0 1.106011 8.695198 11.291785 31 6 0 0.168959 8.774643 14.878385 32 1 0 5.042455 8.095777 0.484973 33 1 0 4.637770 5.109131 3.344174 34 1 0 1.259815 6.266854 3.208677 35 1 0 -0.156490 9.934293 1.596486 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641118 4.627631 9.985837 38 1 0 1.212688 5.375381 12.012451 39 1 0 0.565174 6.224208 14.213593 40 1 0 0.609910 10.237104 12.692009 41 1 0 1.260002 9.375407 10.467593 42 1 0 4.721547 8.543471 5.030355 43 1 0 5.030324 6.848470 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198699 5.434945 4.154621 4.670567 7 N 6.488219 5.219439 3.467849 4.010946 4.630960 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648360 4.716749 4.190186 4.250631 10 N 9.321452 14.613887 11.547619 11.682371 11.604962 11 C 7.240078 5.125126 4.666940 4.576387 5.107714 12 C 5.576319 5.288096 4.849025 3.003233 3.661429 13 C 4.253503 5.770111 2.963211 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046017 4.812080 19 C 6.720908 3.625835 2.370046 4.883943 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665683 4.154556 2.853095 2.980787 23 C 1.678652 8.406940 6.564644 4.410237 4.357931 24 C 2.556950 8.548094 6.033688 4.880512 4.865580 25 C 3.983415 9.773878 7.039624 6.336657 6.296869 26 C 4.664210 10.840434 8.388164 7.274276 7.200634 27 C 6.039631 12.015782 9.403309 8.611847 8.530078 28 C 6.743859 12.227426 9.261407 9.103684 9.038992 29 C 6.300772 11.299155 8.063898 8.381267 8.344997 30 C 4.997099 10.044880 6.861762 7.002001 6.982322 31 C 8.165960 13.535729 10.506212 10.526637 10.454162 32 H 8.272190 5.374255 5.218173 5.589220 6.056387 33 H 5.035108 5.671469 5.464565 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051166 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101560 2.181019 3.367648 3.650545 37 H 2.409573 9.176768 7.628672 5.180606 5.083746 38 H 4.371180 10.867813 8.766475 7.112872 7.025201 39 H 6.721669 12.865341 10.424416 9.389951 9.291686 40 H 7.134288 11.659314 8.201123 9.013818 8.989839 41 H 4.953064 9.381352 5.927252 6.577711 6.589960 42 H 4.888583 6.214922 2.329400 3.293134 4.058866 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020311 0.000000 10 N 15.524316 14.281843 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348892 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632713 12.028714 16 C 4.137481 3.714834 3.436529 5.573325 12.890416 17 C 4.755069 4.278879 4.389132 6.613787 13.684418 18 C 5.455486 4.463163 4.868737 6.853722 13.663363 19 C 5.522124 4.013403 4.463167 6.145723 12.893104 20 C 4.933898 3.323479 3.465963 5.035401 12.093573 21 C 5.697712 4.543498 3.748198 2.371040 9.902660 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939846 6.815460 2.298286 7.751773 24 C 8.848850 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278225 10.444100 9.445868 3.705409 4.818492 27 C 12.592083 11.658882 10.709638 4.844330 3.498967 28 C 12.980659 11.829212 11.002575 5.044321 2.586962 29 C 12.120730 10.815113 10.091095 4.204593 3.500717 30 C 10.752892 9.498493 8.742672 2.823515 4.818594 31 C 14.382862 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985872 4.118538 3.586460 5.779740 13.116581 35 H 6.248684 5.346469 5.866328 7.783447 14.346379 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844829 7.665088 3.329981 7.685825 38 H 11.138327 10.512050 9.422640 4.060436 5.615745 39 H 13.397724 12.566285 11.566925 5.803696 3.480211 40 H 12.605597 11.151709 10.537407 4.841585 3.482304 41 H 10.143558 8.745267 8.097737 2.462345 5.634735 42 H 4.201943 2.490037 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709675 3.553072 2.555290 1.394158 17 C 4.482108 4.662135 4.680223 3.817508 2.385234 18 C 4.844908 5.426228 5.061011 4.342826 2.786690 19 C 4.733430 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574979 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422951 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822225 24 C 8.972150 7.615484 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016351 26 C 11.447895 10.017787 8.108747 7.268900 8.217840 27 C 12.705762 11.337843 9.343876 8.526349 9.411802 28 C 12.950602 11.765076 9.605052 8.810099 9.565667 29 C 11.978148 10.952367 8.692641 7.912045 8.561596 30 C 10.639407 9.582388 7.353484 6.541967 7.234270 31 C 14.320059 13.172523 10.977101 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280662 3.495650 3.790259 2.785854 2.174474 35 H 5.600318 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525937 5.653247 6.782086 38 H 11.434782 9.860143 8.145818 7.311016 8.350769 39 H 13.580041 12.127105 10.219590 9.409448 10.338421 40 H 12.354893 11.483829 9.146810 8.406743 8.935246 41 H 9.921549 9.028726 6.722770 5.934723 6.503997 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972218 4.267805 2.988247 22 C 4.490482 5.660486 6.077447 5.482472 4.278971 23 C 6.425018 7.621333 8.215995 7.780282 6.638339 24 C 6.538245 7.625973 7.990119 7.385091 6.286146 25 C 7.842083 8.841962 9.087646 8.420192 7.400005 26 C 8.953589 9.990830 10.330796 9.733760 8.704099 27 C 10.177521 11.152529 11.402543 10.760319 9.787862 28 C 10.418492 11.292353 11.372663 10.634981 9.745449 29 C 9.486971 10.295886 10.261435 9.451616 8.605319 30 C 8.164798 9.030064 9.062646 8.272147 7.356794 31 C 11.776947 12.603334 12.623069 11.864952 11.028468 32 H 4.726005 4.843609 5.036863 5.002030 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280781 8.484298 9.157307 8.791688 7.663714 38 H 8.990061 10.095594 10.573046 10.066124 8.992892 39 H 11.052559 12.052055 12.362610 11.763468 10.779401 40 H 9.905852 10.617326 10.443678 9.568366 8.814512 41 H 7.506164 8.302367 8.221506 7.356865 6.481791 42 H 4.061854 5.006588 5.091706 4.186041 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455451 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876854 4.596239 6.235721 6.578193 7.945113 35 H 6.007709 7.073560 9.162077 8.905099 9.943373 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185406 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464965 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242859 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427261 13.666023 13.857764 12.839114 11.517035 33 H 9.586793 10.937110 11.481709 10.778545 9.407322 34 H 8.941332 10.220000 10.600927 9.782793 8.441395 35 H 11.182594 12.209931 12.128411 11.000789 9.855359 36 H 6.235417 7.305456 7.293828 6.206006 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266108 9.415770 9.528855 8.517136 7.231917 43 H 7.762886 9.016750 9.382267 8.580198 7.254627 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985869 5.007183 3.573410 0.000000 35 H 13.336399 5.625356 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826382 37 H 6.580424 10.670686 7.302290 6.983004 10.088274 38 H 4.567048 12.447908 9.324221 8.848920 11.452103 39 H 2.665268 14.561038 11.660776 11.026900 13.171064 40 H 2.667109 13.162237 11.397446 10.301401 11.126082 41 H 4.583271 10.751610 8.964013 7.896517 9.000853 42 H 10.851875 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202237 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530072 6.312919 4.945856 4.291918 0.000000 41 H 4.103253 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431996 10.343417 8.858606 43 H 3.373228 6.062515 7.711331 9.831899 9.115277 41 42 43 41 H 0.000000 42 H 6.499075 0.000000 43 H 6.746332 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995533799 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643591384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000044 0.000024 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2811 1276. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000942 -0.000000228 -0.000000465 2 9 -0.000001866 0.000002494 0.000000694 3 9 0.000000758 0.000000000 0.000000338 4 8 -0.000001486 0.000000066 -0.000000591 5 1 -0.000001655 0.000000593 -0.000000300 6 7 -0.000002461 -0.000000298 -0.000001188 7 7 -0.000000976 -0.000000466 -0.000000685 8 7 -0.000001348 -0.000000637 -0.000000958 9 7 0.000000678 -0.000000290 0.000000101 10 7 0.000003739 -0.000000728 0.000001056 11 6 -0.000001782 -0.000000322 -0.000000842 12 6 -0.000002085 -0.000000494 -0.000001126 13 6 -0.000000739 -0.000000783 -0.000000724 14 6 -0.000000735 0.000000011 -0.000000321 15 6 -0.000000569 0.000000561 0.000000206 16 6 -0.000001284 0.000001302 0.000000223 17 6 -0.000001218 0.000001902 0.000000621 18 6 -0.000000501 0.000001815 0.000000899 19 6 0.000000173 0.000001465 0.000000777 20 6 0.000000112 0.000000558 0.000000446 21 6 -0.000000016 -0.000000134 -0.000000099 22 6 -0.000000067 -0.000000188 -0.000000106 23 6 -0.000000341 -0.000000363 -0.000000416 24 6 0.000000526 -0.000000307 0.000000011 25 6 0.000001169 -0.000000422 0.000000200 26 6 0.000001036 -0.000000557 0.000000089 27 6 0.000001675 -0.000000621 0.000000306 28 6 0.000002514 -0.000000600 0.000000656 29 6 0.000002673 -0.000000460 0.000000808 30 6 0.000002000 -0.000000395 0.000000562 31 6 0.000003165 -0.000000648 0.000000938 32 1 -0.000001769 -0.000000163 -0.000000805 33 1 -0.000002494 -0.000000577 -0.000001331 34 1 -0.000001902 0.000001299 0.000000004 35 1 -0.000000416 0.000002439 0.000001250 36 1 0.000000611 -0.000000177 0.000000151 37 1 -0.000000643 -0.000000384 -0.000000494 38 1 0.000000402 -0.000000601 -0.000000178 39 1 0.000001572 -0.000000735 0.000000211 40 1 0.000003290 -0.000000411 0.000001079 41 1 0.000002118 -0.000000285 0.000000685 42 1 -0.000000072 -0.000000971 -0.000000606 43 1 -0.000000845 -0.000001257 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000024 Search for a local minimum. Step number 98 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 98 DE= -9.55D-12 DEPred=-5.59D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00112 0.00359 0.00516 0.00616 0.00941 Eigenvalues --- 0.01162 0.01324 0.01502 0.01622 0.01843 Eigenvalues --- 0.01869 0.01897 0.01970 0.02094 0.02119 Eigenvalues --- 0.02127 0.02146 0.02183 0.02188 0.02215 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02294 Eigenvalues --- 0.02332 0.02446 0.02487 0.02501 0.02533 Eigenvalues --- 0.02729 0.03636 0.04722 0.05424 0.05506 Eigenvalues --- 0.05828 0.06362 0.06441 0.07280 0.07488 Eigenvalues --- 0.07927 0.08344 0.09107 0.11773 0.12715 Eigenvalues --- 0.14168 0.15716 0.15846 0.15975 0.15996 Eigenvalues --- 0.16004 0.16011 0.16026 0.16048 0.16111 Eigenvalues --- 0.16149 0.16869 0.19878 0.21874 0.22139 Eigenvalues --- 0.22940 0.22981 0.23477 0.23634 0.23768 Eigenvalues --- 0.23902 0.24263 0.24515 0.24891 0.24990 Eigenvalues --- 0.25085 0.25593 0.25881 0.26322 0.27023 Eigenvalues --- 0.28531 0.29512 0.33020 0.33783 0.34756 Eigenvalues --- 0.34955 0.35441 0.35568 0.35736 0.35851 Eigenvalues --- 0.35878 0.35925 0.35958 0.36133 0.36328 Eigenvalues --- 0.36411 0.36440 0.36643 0.38388 0.40645 Eigenvalues --- 0.41400 0.41637 0.42217 0.42931 0.43063 Eigenvalues --- 0.43777 0.45066 0.45912 0.46253 0.46483 Eigenvalues --- 0.47092 0.47209 0.47411 0.47893 0.49481 Eigenvalues --- 0.50857 0.52401 0.52512 0.53007 0.53461 Eigenvalues --- 0.54100 0.54767 0.56387 0.57336 0.58209 Eigenvalues --- 0.60659 0.67162 1.28885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.37166875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12461988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 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0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 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0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11315 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00005 -0.00005 -3.08653 D80 0.05615 -0.00000 0.00000 -0.00004 -0.00004 0.05611 D81 0.06571 -0.00000 0.00000 -0.00005 -0.00005 0.06566 D82 -3.07484 -0.00000 0.00000 -0.00005 -0.00005 -3.07489 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.619920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342314 7.762459 2 9 0 -0.198563 7.362744 1.421519 3 9 0 2.998688 10.100562 4.847680 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817863 5.707475 5.021251 6 7 0 4.873586 6.227599 1.527510 7 7 0 4.819748 8.234200 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715300 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921957 7.579991 1.423054 12 6 0 4.727332 6.046984 2.824482 13 6 0 4.442726 7.513022 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345456 3.241152 17 6 0 0.552534 8.055220 2.301454 18 6 0 0.533897 9.447132 2.278532 19 6 0 1.343420 10.150886 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235037 7.103525 7.621654 23 6 0 1.793063 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749057 25 6 0 1.277558 7.323457 11.083198 26 6 0 1.080144 6.438972 12.146534 27 6 0 0.716227 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742723 9.176968 12.534289 30 6 0 1.106061 8.695202 11.291796 31 6 0 0.168951 8.774646 14.878381 32 1 0 5.042441 8.095787 0.484968 33 1 0 4.637785 5.109141 3.344173 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156510 9.934272 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641140 4.627630 9.985840 38 1 0 1.212599 5.375374 12.012430 39 1 0 0.565082 6.224202 14.213569 40 1 0 0.609994 10.237113 12.692027 41 1 0 1.260090 9.375414 10.467614 42 1 0 4.721545 8.543483 5.030350 43 1 0 5.030333 6.848484 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670567 7 N 6.488220 5.219439 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250629 10 N 9.321453 14.613875 11.547616 11.682371 11.604959 11 C 7.240078 5.125127 4.666938 4.576387 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357928 24 C 2.556950 8.548087 6.033688 4.880513 4.865577 25 C 3.983416 9.773869 7.039623 6.336657 6.296867 26 C 4.664210 10.840406 8.388166 7.274276 7.200623 27 C 6.039632 12.015755 9.403310 8.611847 8.530069 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299163 8.063893 8.381267 8.345001 30 C 4.997099 10.044892 6.861757 7.002002 6.982328 31 C 8.165961 13.535718 10.506209 10.526637 10.454159 32 H 8.272190 5.374254 5.218171 5.589220 6.056386 33 H 5.035111 5.671472 5.464564 2.681560 3.335050 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101558 2.181019 3.367648 3.650545 37 H 2.409572 9.176761 7.628671 5.180605 5.083742 38 H 4.371182 10.867770 8.766480 7.112873 7.025185 39 H 6.721670 12.865302 10.424418 9.389950 9.291673 40 H 7.134289 11.659336 8.201115 9.013818 8.989848 41 H 4.953064 9.381382 5.927244 6.577712 6.589973 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524318 14.281843 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854520 4.632710 12.028710 16 C 4.137482 3.714833 3.436529 5.573321 12.890408 17 C 4.755069 4.278878 4.389132 6.613782 13.684408 18 C 5.455486 4.463162 4.868737 6.853718 13.663352 19 C 5.522123 4.013402 4.463167 6.145719 12.893095 20 C 4.933897 3.323477 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445880 3.705410 4.818492 27 C 12.592090 11.658890 10.709649 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120725 10.815105 10.091088 4.204591 3.500717 30 C 10.752887 9.498485 8.742664 2.823513 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985873 4.118538 3.586461 5.779736 13.116575 35 H 6.248684 5.346468 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195213 8.844829 7.665089 3.329981 7.685829 38 H 11.138342 10.512068 9.422661 4.060439 5.615744 39 H 13.397735 12.566299 11.566941 5.803697 3.480211 40 H 12.605588 11.151694 10.537393 4.841583 3.482304 41 H 10.143547 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943406 43 H 4.000447 3.234308 2.078055 4.620979 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709677 3.553072 2.555289 1.394158 17 C 4.482108 4.662136 4.680223 3.817508 2.385234 18 C 4.844907 5.426229 5.061011 4.342826 2.786690 19 C 4.733429 5.329190 4.408454 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793828 7.197693 5.618534 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016347 26 C 11.447903 10.017798 8.108762 7.268902 8.217831 27 C 12.705768 11.337852 9.343889 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692632 7.912042 8.561597 30 C 10.639400 9.582383 7.353474 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280662 3.495652 3.790260 2.785854 2.174474 35 H 5.600317 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434796 9.860162 8.145844 7.311020 8.350756 39 H 13.580052 12.127120 10.219609 9.409450 10.338409 40 H 12.354881 11.483819 9.146794 8.406739 8.935250 41 H 9.921536 9.028713 6.722748 5.934719 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425013 7.621327 8.215989 7.780278 6.638337 24 C 6.538240 7.625967 7.990112 7.385087 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953572 9.990807 10.330773 9.733745 8.704091 27 C 10.177504 11.152507 11.402520 10.760304 9.787853 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486975 10.295892 10.261440 9.451618 8.605319 30 C 8.164804 9.030073 9.062654 8.272152 7.356795 31 C 11.776940 12.603324 12.623058 11.864944 11.028463 32 H 4.726005 4.843608 5.036862 5.002028 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990035 10.095559 10.573014 10.066103 8.992881 39 H 11.052535 12.052023 12.362579 11.763448 10.779390 40 H 9.905864 10.617342 10.443694 9.568374 8.814514 41 H 7.506182 8.302392 8.221530 7.356880 6.481798 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.296000 6.678930 7.273646 8.722777 34 H 3.876852 4.596237 6.235716 6.578188 7.945107 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869245 6.057968 5.875230 7.070112 43 H 2.815468 3.532840 5.242864 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427267 13.666028 13.857764 12.839107 11.517028 33 H 9.586805 10.937121 11.481713 10.778542 9.407318 34 H 8.941314 10.219983 10.600920 9.782798 8.441402 35 H 11.182567 12.209905 12.128399 11.000796 9.855368 36 H 6.235420 7.305458 7.293827 6.206001 4.909336 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415785 9.528857 8.517125 7.231905 43 H 7.762909 9.016771 9.382272 8.580188 7.254615 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985862 5.007183 3.573412 0.000000 35 H 13.336386 5.625354 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302293 6.982998 10.088267 38 H 4.567048 12.447921 9.324241 8.848893 11.452064 39 H 2.665268 14.561047 11.660792 11.026876 13.171026 40 H 2.667109 13.162225 11.397438 10.301413 11.126101 41 H 4.583271 10.751597 8.964001 7.896536 9.000881 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758295 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530065 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432026 10.343440 8.858585 43 H 3.373228 6.062518 7.711369 9.831929 9.115256 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746303 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996978352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645035926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2536 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2469 1735. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000995 -0.000000155 -0.000000407 2 9 -0.000001888 0.000002471 0.000000656 3 9 0.000000594 -0.000000083 0.000000183 4 8 -0.000001517 0.000000026 -0.000000559 5 1 -0.000001595 0.000000621 -0.000000309 6 7 -0.000002438 -0.000000291 -0.000001195 7 7 -0.000001020 -0.000000459 -0.000000704 8 7 -0.000001300 -0.000000680 -0.000000917 9 7 0.000000679 -0.000000361 0.000000097 10 7 0.000003719 -0.000000690 0.000001169 11 6 -0.000001752 -0.000000321 -0.000000883 12 6 -0.000002156 -0.000000488 -0.000001095 13 6 -0.000000681 -0.000000758 -0.000000670 14 6 -0.000000811 -0.000000069 -0.000000123 15 6 -0.000000568 0.000000664 0.000000169 16 6 -0.000001306 0.000001280 0.000000200 17 6 -0.000001260 0.000001715 0.000000612 18 6 -0.000000625 0.000001640 0.000000738 19 6 0.000000296 0.000001964 0.000000912 20 6 0.000000369 0.000000487 0.000000672 21 6 -0.000000021 -0.000000187 -0.000000042 22 6 0.000000028 -0.000000146 -0.000000238 23 6 -0.000000343 -0.000000329 -0.000000435 24 6 0.000000477 -0.000000314 -0.000000018 25 6 0.000001213 -0.000000437 0.000000178 26 6 0.000001041 -0.000000559 0.000000134 27 6 0.000001698 -0.000000434 0.000000347 28 6 0.000002487 -0.000000543 0.000000755 29 6 0.000002598 -0.000000579 0.000000951 30 6 0.000001965 -0.000000359 0.000000628 31 6 0.000003267 -0.000000800 0.000000515 32 1 -0.000001763 -0.000000163 -0.000000809 33 1 -0.000002498 -0.000000560 -0.000001337 34 1 -0.000001914 0.000001310 -0.000000019 35 1 -0.000000443 0.000002491 0.000001210 36 1 0.000000628 -0.000000242 0.000000144 37 1 -0.000000634 -0.000000348 -0.000000497 38 1 0.000000449 -0.000000605 -0.000000190 39 1 0.000001614 -0.000000731 0.000000183 40 1 0.000003268 -0.000000454 0.000001041 41 1 0.000002078 -0.000000287 0.000000662 42 1 -0.000000079 -0.000000995 -0.000000614 43 1 -0.000000862 -0.000001241 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003719 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000072 Search for a local minimum. Step number 99 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 99 DE= -9.09D-13 DEPred=-5.62D-12 R= 1.62D-01 Trust test= 1.62D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00097 0.00353 0.00534 0.00619 0.00970 Eigenvalues --- 0.01172 0.01326 0.01496 0.01623 0.01836 Eigenvalues --- 0.01844 0.01894 0.01975 0.02087 0.02118 Eigenvalues --- 0.02127 0.02144 0.02183 0.02189 0.02204 Eigenvalues --- 0.02226 0.02231 0.02254 0.02258 0.02291 Eigenvalues --- 0.02335 0.02431 0.02486 0.02500 0.02521 Eigenvalues --- 0.02733 0.03637 0.04708 0.05413 0.05522 Eigenvalues --- 0.05799 0.06365 0.06526 0.07267 0.07613 Eigenvalues --- 0.07929 0.08343 0.09106 0.11766 0.12710 Eigenvalues --- 0.14196 0.15746 0.15888 0.15974 0.15995 Eigenvalues --- 0.16004 0.16009 0.16027 0.16049 0.16117 Eigenvalues --- 0.16199 0.16854 0.19843 0.21853 0.22124 Eigenvalues --- 0.22946 0.22979 0.23447 0.23655 0.23767 Eigenvalues --- 0.23956 0.24311 0.24532 0.24891 0.24993 Eigenvalues --- 0.25168 0.25585 0.25880 0.26326 0.27017 Eigenvalues --- 0.28516 0.29499 0.33068 0.33906 0.34789 Eigenvalues --- 0.34951 0.35508 0.35727 0.35763 0.35852 Eigenvalues --- 0.35878 0.35920 0.35958 0.36121 0.36322 Eigenvalues --- 0.36413 0.36468 0.36637 0.38816 0.40638 Eigenvalues --- 0.41333 0.41629 0.42255 0.42907 0.43045 Eigenvalues --- 0.43833 0.45090 0.45790 0.46325 0.46421 Eigenvalues --- 0.47106 0.47201 0.47440 0.47921 0.49616 Eigenvalues --- 0.50822 0.52402 0.52516 0.52978 0.53405 Eigenvalues --- 0.54547 0.55001 0.56714 0.57396 0.58667 Eigenvalues --- 0.60647 0.67205 1.28852 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.98705388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27666 0.72334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 -0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 -0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 -0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 -0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 -0.00000 0.00000 -0.00000 2.63092 R28 2.61431 0.00000 -0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 -0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 -0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 -0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 -0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 -0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 -0.00000 -0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 -0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 0.00000 2.10674 A7 2.25377 -0.00000 -0.00000 0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 -0.00000 0.00000 -0.00000 1.95737 A9 2.01047 0.00000 -0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 -0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 -0.00000 0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 -0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 -0.00000 0.00000 2.07183 A61 2.08863 0.00000 -0.00000 0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 -0.00000 0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 -0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 0.00000 2.09955 A73 3.14175 -0.00000 -0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 -0.00000 0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 -0.00000 0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 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0.00000 0.00000 0.08010 D59 3.13629 -0.00000 -0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 0.00000 0.00000 -0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 -0.00000 -0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 -0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 -0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 0.00000 -0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 0.00000 -0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 -0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 -0.00000 -0.00000 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-0.00395 D95 -0.00097 -0.00000 -0.00000 0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.957989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234292 5.342314 7.762457 2 9 0 -0.198559 7.362760 1.421511 3 9 0 2.998695 10.100561 4.847682 4 8 0 2.761359 5.897940 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873586 6.227592 1.527513 7 7 0 4.819755 8.234193 2.561553 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921964 7.579983 1.423058 12 6 0 4.727326 6.046977 2.824485 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060759 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552539 8.055232 2.301449 18 6 0 0.533908 9.447143 2.278528 19 6 0 1.343432 10.150894 3.152191 20 6 0 2.099723 9.442023 4.040772 21 6 0 2.594255 7.819432 6.500905 22 6 0 2.235031 7.103525 7.621653 23 6 0 1.793053 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080180 6.438975 12.146543 27 6 0 0.716265 6.910697 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742689 9.176964 12.534282 30 6 0 1.106025 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095780 0.484972 33 1 0 4.637773 5.109134 3.344174 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934288 1.596487 36 1 0 2.603944 8.893404 6.620754 37 1 0 1.641125 4.627631 9.985838 38 1 0 1.212664 5.375379 12.012445 39 1 0 0.565150 6.224206 14.213586 40 1 0 0.609933 10.237106 12.692014 41 1 0 1.260026 9.375409 10.467599 42 1 0 4.721545 8.543475 5.030354 43 1 0 5.030326 6.848474 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670568 7 N 6.488219 5.219441 3.467849 4.010946 4.630961 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547617 11.682371 11.604961 11 C 7.240078 5.125128 4.666940 4.576388 5.107715 12 C 5.576319 5.288096 4.849025 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046016 4.812079 19 C 6.720909 3.625835 2.370046 4.883944 4.843798 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846097 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853095 2.980787 23 C 1.678652 8.406939 6.564643 4.410237 4.357931 24 C 2.556950 8.548093 6.033687 4.880512 4.865579 25 C 3.983415 9.773877 7.039623 6.336657 6.296869 26 C 4.664210 10.840428 8.388164 7.274276 7.200631 27 C 6.039632 12.015776 9.403308 8.611847 8.530076 28 C 6.743859 12.227424 9.261406 9.103683 9.038992 29 C 6.300772 11.299158 8.063895 8.381267 8.344998 30 C 4.997099 10.044884 6.861760 7.002001 6.982324 31 C 8.165960 13.535727 10.506210 10.526637 10.454161 32 H 8.272190 5.374257 5.218174 5.589221 6.056387 33 H 5.035108 5.671470 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435113 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181018 3.367648 3.650545 37 H 2.409573 9.176767 7.628670 5.180605 5.083745 38 H 4.371181 10.867802 8.766475 7.112872 7.025197 39 H 6.721670 12.865331 10.424415 9.389950 9.291683 40 H 7.134288 11.659321 8.201120 9.013818 8.989842 41 H 4.953064 9.381361 5.927249 6.577711 6.589964 42 H 4.888583 6.214922 2.329399 3.293134 4.058866 43 H 3.913118 6.636840 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348893 2.454910 3.765854 11.340364 15 C 4.257923 3.188213 2.854520 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278880 4.389132 6.613786 13.684416 18 C 5.455487 4.463164 4.868737 6.853721 13.663360 19 C 5.522125 4.013405 4.463168 6.145722 12.893101 20 C 4.933898 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939846 6.815460 2.298286 7.751773 24 C 8.848850 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278227 10.444102 9.445871 3.705409 4.818491 27 C 12.592084 11.658884 10.709640 4.844330 3.498967 28 C 12.980659 11.829211 11.002574 5.044321 2.586962 29 C 12.120728 10.815110 10.091093 4.204592 3.500716 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382862 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118539 3.586460 5.779740 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346376 36 H 6.180528 4.671348 4.143476 2.546296 9.701380 37 H 9.195212 8.844828 7.665087 3.329980 7.685826 38 H 11.138331 10.512055 9.422645 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553071 2.555289 1.394158 17 C 4.482110 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426229 5.061011 4.342826 2.786690 19 C 4.733431 5.329190 4.408454 3.852409 2.428220 20 C 4.276057 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197690 5.618530 4.709741 5.822224 24 C 8.972150 7.615484 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141262 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765076 9.605052 8.810098 9.565666 29 C 11.978146 10.952365 8.692638 7.912044 8.561596 30 C 10.639405 9.582386 7.353480 6.541966 7.234270 31 C 14.320058 13.172523 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280663 3.495650 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525936 5.653247 6.782085 38 H 11.434785 9.860147 8.145824 7.311017 8.350765 39 H 13.580044 12.127108 10.219594 9.409448 10.338418 40 H 12.354889 11.483825 9.146805 8.406741 8.935247 41 H 9.921546 9.028722 6.722763 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267805 2.988247 22 C 4.490482 5.660486 6.077446 5.482471 4.278971 23 C 6.425017 7.621332 8.215994 7.780281 6.638338 24 C 6.538245 7.625972 7.990117 7.385090 6.286145 25 C 7.842082 8.841961 9.087644 8.420190 7.400004 26 C 8.953585 9.990825 10.330790 9.733756 8.704097 27 C 10.177517 11.152523 11.402537 10.760315 9.787859 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486973 10.295888 10.261436 9.451616 8.605319 30 C 8.164800 9.030067 9.062648 8.272149 7.356794 31 C 11.776946 12.603332 12.623066 11.864950 11.028467 32 H 4.726007 4.843611 5.036865 5.002031 4.807884 33 H 4.037811 5.143530 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280780 8.484297 9.157306 8.791688 7.663713 38 H 8.990055 10.095585 10.573038 10.066119 8.992889 39 H 11.052553 12.052047 12.362602 11.763463 10.779398 40 H 9.905856 10.617331 10.443683 9.568368 8.814512 41 H 7.506169 8.302374 8.221513 7.356869 6.481793 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959648 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773633 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943371 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057964 5.875227 7.070108 43 H 2.815468 3.532837 5.242859 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586795 10.937112 11.481709 10.778543 9.407320 34 H 8.941327 10.219996 10.600926 9.782795 8.441398 35 H 11.182588 12.209925 12.128409 11.000792 9.855362 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528854 8.517132 7.231913 43 H 7.762891 9.016754 9.382267 8.580194 7.254623 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573410 0.000000 35 H 13.336396 5.625358 7.022928 4.249140 0.000000 36 H 8.609977 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302290 6.983003 10.088273 38 H 4.567048 12.447912 9.324225 8.848913 11.452093 39 H 2.665268 14.561040 11.660779 11.026894 13.171054 40 H 2.667109 13.162234 11.397443 10.301405 11.126088 41 H 4.583271 10.751607 8.964009 7.896522 9.000861 42 H 10.851874 4.578636 3.826868 4.526045 6.125445 43 H 10.758289 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432003 10.343422 8.858599 43 H 3.373228 6.062514 7.711340 9.831906 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995931550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643989143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000031 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2139 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000942 -0.000000230 -0.000000542 2 9 -0.000001855 0.000002506 0.000000718 3 9 0.000000751 0.000000025 0.000000309 4 8 -0.000001482 0.000000073 -0.000000553 5 1 -0.000001647 0.000000593 -0.000000302 6 7 -0.000002449 -0.000000293 -0.000001183 7 7 -0.000001020 -0.000000513 -0.000000691 8 7 -0.000001296 -0.000000620 -0.000000898 9 7 0.000000665 -0.000000221 0.000000066 10 7 0.000003738 -0.000000729 0.000001061 11 6 -0.000001762 -0.000000301 -0.000000881 12 6 -0.000002136 -0.000000488 -0.000001128 13 6 -0.000000706 -0.000000808 -0.000000746 14 6 -0.000000700 0.000000001 -0.000000331 15 6 -0.000000652 0.000000602 0.000000108 16 6 -0.000001306 0.000001320 0.000000223 17 6 -0.000001181 0.000001960 0.000000638 18 6 -0.000000423 0.000001924 0.000000966 19 6 0.000000129 0.000001141 0.000000744 20 6 0.000000058 0.000000685 0.000000409 21 6 0.000000018 -0.000000148 -0.000000161 22 6 -0.000000056 -0.000000221 -0.000000066 23 6 -0.000000363 -0.000000369 -0.000000327 24 6 0.000000492 -0.000000362 0.000000015 25 6 0.000001184 -0.000000418 0.000000234 26 6 0.000001027 -0.000000575 0.000000122 27 6 0.000001688 -0.000000637 0.000000306 28 6 0.000002506 -0.000000594 0.000000669 29 6 0.000002662 -0.000000456 0.000000800 30 6 0.000002004 -0.000000360 0.000000570 31 6 0.000003167 -0.000000644 0.000000929 32 1 -0.000001767 -0.000000162 -0.000000808 33 1 -0.000002486 -0.000000573 -0.000001330 34 1 -0.000001901 0.000001312 -0.000000007 35 1 -0.000000392 0.000002422 0.000001279 36 1 0.000000618 -0.000000156 0.000000155 37 1 -0.000000641 -0.000000408 -0.000000467 38 1 0.000000408 -0.000000609 -0.000000192 39 1 0.000001570 -0.000000733 0.000000204 40 1 0.000003293 -0.000000415 0.000001076 41 1 0.000002115 -0.000000288 0.000000680 42 1 -0.000000074 -0.000000982 -0.000000600 43 1 -0.000000855 -0.000001251 -0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000020 Search for a local minimum. Step number 100 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 100 DE= 4.18D-11 DEPred=-1.96D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 0 Eigenvalues --- 0.00101 0.00365 0.00490 0.00615 0.00945 Eigenvalues --- 0.01159 0.01323 0.01504 0.01622 0.01843 Eigenvalues --- 0.01873 0.01896 0.01964 0.02094 0.02119 Eigenvalues --- 0.02126 0.02148 0.02183 0.02188 0.02215 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02294 Eigenvalues --- 0.02334 0.02450 0.02487 0.02498 0.02528 Eigenvalues --- 0.02726 0.03637 0.04713 0.05410 0.05502 Eigenvalues --- 0.05820 0.06363 0.06442 0.07276 0.07471 Eigenvalues --- 0.07928 0.08344 0.09105 0.11767 0.12713 Eigenvalues --- 0.14178 0.15698 0.15835 0.15979 0.15998 Eigenvalues --- 0.16003 0.16008 0.16023 0.16056 0.16111 Eigenvalues --- 0.16152 0.16862 0.19882 0.21880 0.22139 Eigenvalues --- 0.22931 0.22978 0.23482 0.23614 0.23759 Eigenvalues --- 0.23921 0.24248 0.24520 0.24883 0.24988 Eigenvalues --- 0.25089 0.25587 0.25880 0.26315 0.27029 Eigenvalues --- 0.28578 0.29529 0.33018 0.33675 0.34743 Eigenvalues --- 0.34939 0.35419 0.35573 0.35734 0.35851 Eigenvalues --- 0.35877 0.35914 0.35959 0.36129 0.36325 Eigenvalues --- 0.36411 0.36437 0.36643 0.38458 0.40616 Eigenvalues --- 0.41321 0.41585 0.42254 0.42946 0.43077 Eigenvalues --- 0.43803 0.45037 0.45887 0.46250 0.46505 Eigenvalues --- 0.47067 0.47209 0.47410 0.47875 0.49462 Eigenvalues --- 0.50865 0.52418 0.52503 0.52972 0.53575 Eigenvalues --- 0.54092 0.54781 0.56428 0.57277 0.58209 Eigenvalues --- 0.60691 0.67188 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.12836606D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78009 0.21991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 -0.00000 0.00000 3.17219 R3 2.54795 -0.00000 -0.00000 0.00000 -0.00000 2.54795 R4 2.59996 0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 -0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 -0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 -0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 -0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 -0.00000 -0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 -0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 -0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 -0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 -0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 -0.00000 0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 -0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 -0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 -0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 -0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 -0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 -0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 -0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 -0.00000 0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 -0.00000 0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 -0.00000 0.00000 0.00000 2.10674 A7 2.25377 0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 0.00000 1.95737 A9 2.01047 -0.00000 -0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 -0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 -0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 -0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 -0.00000 0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 -0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 -0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 -0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 -0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 -0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 -0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 -0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 -0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 -0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 -0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 -0.00000 0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 -0.00000 0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 -0.00000 0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 -0.00000 0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 -0.00000 0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 -0.00000 0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 -0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 -0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 0.00000 -0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 -0.00000 0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 -0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 -0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 -0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 -0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 -0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 -0.00000 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0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 -0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 -0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 -0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 -0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 -0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 -0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 -0.00001 0.00000 -0.00001 -3.08651 D80 0.05614 -0.00000 -0.00001 0.00000 -0.00001 0.05613 D81 0.06569 -0.00000 -0.00001 -0.00000 -0.00001 0.06569 D82 -3.07485 -0.00000 -0.00001 -0.00000 -0.00001 -3.07486 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 -0.00000 0.00000 -0.00000 0.00790 D85 0.00216 0.00000 -0.00000 0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 -0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 -0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 -0.00000 0.00000 -0.00097 D96 3.14096 0.00000 -0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.407395D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234294 5.342314 7.762457 2 9 0 -0.198560 7.362756 1.421513 3 9 0 2.998694 10.100561 4.847682 4 8 0 2.761362 5.897939 5.089915 5 1 0 1.817855 5.707478 5.021248 6 7 0 4.873586 6.227594 1.527512 7 7 0 4.819754 8.234195 2.561552 8 7 0 4.705050 7.231188 3.459932 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173426 15.922659 11 6 0 4.921963 7.579986 1.423057 12 6 0 4.727328 6.046979 2.824484 13 6 0 4.442724 7.513016 4.846435 14 6 0 2.948305 7.290979 5.173660 15 6 0 2.060759 8.056272 4.149315 16 6 0 1.277396 7.345461 3.241149 17 6 0 0.552537 8.055229 2.301450 18 6 0 0.533905 9.447141 2.278530 19 6 0 1.343429 10.150892 3.152193 20 6 0 2.099721 9.442022 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793054 5.501511 9.374238 24 6 0 1.660236 6.846266 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080172 6.438974 12.146541 27 6 0 0.716256 6.910697 13.393877 28 6 0 0.545615 8.283466 13.591491 29 6 0 0.742697 9.176966 12.534283 30 6 0 1.106033 8.695200 11.291790 31 6 0 0.168956 8.774644 14.878383 32 1 0 5.042452 8.095782 0.484972 33 1 0 4.637776 5.109135 3.344173 34 1 0 1.259818 6.266849 3.208679 35 1 0 -0.156500 9.934284 1.596490 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641127 4.627630 9.985838 38 1 0 1.212649 5.375378 12.012442 39 1 0 0.565134 6.224206 14.213582 40 1 0 0.609947 10.237108 12.692017 41 1 0 1.260041 9.375410 10.467602 42 1 0 4.721545 8.543476 5.030354 43 1 0 5.030327 6.848476 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613882 11.547616 11.682371 11.604961 11 C 7.240079 5.125129 4.666939 4.576388 5.107715 12 C 5.576320 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517161 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843798 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846097 2.389759 2.693053 22 C 1.766830 6.665681 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564643 4.410237 4.357930 24 C 2.556950 8.548091 6.033687 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840422 8.388164 7.274276 7.200630 27 C 6.039632 12.015770 9.403308 8.611847 8.530075 28 C 6.743859 12.227422 9.261405 9.103684 9.038992 29 C 6.300773 11.299159 8.063895 8.381267 8.344999 30 C 4.997099 10.044886 6.861759 7.002001 6.982325 31 C 8.165960 13.535724 10.506209 10.526637 10.454161 32 H 8.272191 5.374258 5.218173 5.589221 6.056388 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181018 3.367648 3.650546 37 H 2.409573 9.176765 7.628670 5.180605 5.083745 38 H 4.371181 10.867794 8.766476 7.112873 7.025195 39 H 6.721670 12.865324 10.424416 9.389950 9.291681 40 H 7.134288 11.659324 8.201119 9.013818 8.989844 41 H 4.953064 9.381366 5.927248 6.577711 6.589967 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765854 11.340364 15 C 4.257923 3.188213 2.854520 4.632712 12.028712 16 C 4.137483 3.714835 3.436529 5.573323 12.890413 17 C 4.755070 4.278881 4.389132 6.613785 13.684414 18 C 5.455487 4.463165 4.868738 6.853720 13.663357 19 C 5.522125 4.013405 4.463168 6.145721 12.893099 20 C 4.933898 3.323479 3.465962 5.035399 12.093569 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460968 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278229 10.444104 9.445873 3.705409 4.818491 27 C 12.592086 11.658885 10.709642 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120728 10.815109 10.091092 4.204592 3.500716 30 C 10.752890 9.498489 8.742668 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985873 4.118540 3.586461 5.779739 13.116579 35 H 6.248686 5.346471 5.866328 7.783444 14.346373 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138334 10.512058 9.422649 4.060437 5.615745 39 H 13.397729 12.566291 11.566931 5.803696 3.480211 40 H 12.605593 11.151702 10.537400 4.841584 3.482303 41 H 10.143553 8.745259 8.097729 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000446 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733432 5.329190 4.408455 3.852409 2.428220 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197692 5.618531 4.709741 5.822223 24 C 8.972150 7.615486 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016349 26 C 11.447899 10.017792 8.108753 7.268901 8.217836 27 C 12.705764 11.337847 9.343881 8.526349 9.411798 28 C 12.950602 11.765077 9.605053 8.810098 9.565665 29 C 11.978145 10.952365 8.692636 7.912044 8.561596 30 C 10.639404 9.582386 7.353479 6.541966 7.234271 31 C 14.320058 13.172524 10.977101 10.203318 10.918235 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434788 9.860151 8.145829 7.311017 8.350763 39 H 13.580046 12.127111 10.219598 9.409448 10.338416 40 H 12.354887 11.483824 9.146803 8.406741 8.935248 41 H 9.921543 9.028720 6.722760 5.934722 6.504001 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077445 5.482471 4.278971 23 C 6.425016 7.621330 8.215992 7.780280 6.638338 24 C 6.538244 7.625970 7.990115 7.385089 6.286144 25 C 7.842080 8.841959 9.087642 8.420189 7.400003 26 C 8.953582 9.990820 10.330785 9.733753 8.704095 27 C 10.177514 11.152519 11.402532 10.760312 9.787857 28 C 10.418490 11.292349 11.372658 10.634977 9.745446 29 C 9.486973 10.295889 10.261436 9.451616 8.605318 30 C 8.164801 9.030068 9.062649 8.272148 7.356794 31 C 11.776944 12.603330 12.623063 11.864947 11.028465 32 H 4.726007 4.843612 5.036866 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280779 8.484295 9.157304 8.791686 7.663712 38 H 8.990050 10.095578 10.573031 10.066114 8.992887 39 H 11.052549 12.052041 12.362596 11.763458 10.779396 40 H 9.905858 10.617333 10.443685 9.568369 8.814512 41 H 7.506172 8.302378 8.221516 7.356870 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012093 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455449 5.537162 4.959648 3.745867 2.413962 30 C 5.092578 4.156678 3.787961 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162074 8.905096 9.943368 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936318 6.178093 5.901973 4.611066 3.394607 41 H 4.464962 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532838 5.242861 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427264 13.666025 13.857764 12.839111 11.517032 33 H 9.586798 10.937115 11.481710 10.778544 9.407320 34 H 8.941324 10.219993 10.600925 9.782796 8.441399 35 H 11.182582 12.209919 12.128405 11.000792 9.855362 36 H 6.235418 7.305456 7.293827 6.206004 4.909338 37 H 2.874765 4.205058 5.250334 5.291333 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266115 9.415776 9.528855 8.517130 7.231911 43 H 7.762896 9.016758 9.382268 8.580193 7.254621 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007185 3.573410 0.000000 35 H 13.336392 5.625359 7.022929 4.249140 0.000000 36 H 8.609977 6.650590 5.403067 4.510845 5.826381 37 H 6.580426 10.670687 7.302292 6.983002 10.088270 38 H 4.567048 12.447914 9.324230 8.848909 11.452085 39 H 2.665268 14.561042 11.660782 11.026890 13.171046 40 H 2.667108 13.162231 11.397442 10.301407 11.126089 41 H 4.583271 10.751604 8.964008 7.896526 9.000864 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586540 2.202236 0.000000 39 H 8.302555 4.645496 2.446386 0.000000 40 H 6.530069 6.312921 4.945856 4.291917 0.000000 41 H 4.103249 4.787352 4.288244 4.944224 2.472482 42 H 2.671340 7.027066 8.432008 10.343426 8.858596 43 H 3.373228 6.062516 7.711347 9.831911 9.115267 41 42 43 41 H 0.000000 42 H 6.499062 0.000000 43 H 6.746319 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995925473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643983074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000007 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2239 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 951. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000932 -0.000000239 -0.000000604 2 9 -0.000001842 0.000002517 0.000000739 3 9 0.000000854 0.000000096 0.000000406 4 8 -0.000001471 0.000000098 -0.000000555 5 1 -0.000001670 0.000000583 -0.000000306 6 7 -0.000002454 -0.000000310 -0.000001193 7 7 -0.000001033 -0.000000545 -0.000000659 8 7 -0.000001292 -0.000000596 -0.000000915 9 7 0.000000681 -0.000000159 0.000000024 10 7 0.000003737 -0.000000730 0.000001062 11 6 -0.000001747 -0.000000288 -0.000000873 12 6 -0.000002144 -0.000000467 -0.000001114 13 6 -0.000000712 -0.000000820 -0.000000787 14 6 -0.000000668 0.000000030 -0.000000374 15 6 -0.000000676 0.000000546 0.000000098 16 6 -0.000001319 0.000001336 0.000000209 17 6 -0.000001133 0.000002076 0.000000673 18 6 -0.000000358 0.000002000 0.000001045 19 6 0.000000061 0.000000853 0.000000667 20 6 -0.000000092 0.000000730 0.000000263 21 6 0.000000023 -0.000000160 -0.000000176 22 6 -0.000000079 -0.000000231 -0.000000015 23 6 -0.000000358 -0.000000421 -0.000000305 24 6 0.000000506 -0.000000360 0.000000000 25 6 0.000001167 -0.000000402 0.000000257 26 6 0.000001026 -0.000000606 0.000000193 27 6 0.000001693 -0.000000558 0.000000333 28 6 0.000002498 -0.000000595 0.000000694 29 6 0.000002633 -0.000000500 0.000000852 30 6 0.000001981 -0.000000307 0.000000571 31 6 0.000003194 -0.000000673 0.000000848 32 1 -0.000001765 -0.000000162 -0.000000809 33 1 -0.000002488 -0.000000583 -0.000001331 34 1 -0.000001894 0.000001316 0.000000008 35 1 -0.000000368 0.000002398 0.000001299 36 1 0.000000616 -0.000000133 0.000000160 37 1 -0.000000651 -0.000000437 -0.000000445 38 1 0.000000434 -0.000000621 -0.000000197 39 1 0.000001596 -0.000000729 0.000000193 40 1 0.000003275 -0.000000422 0.000001061 41 1 0.000002099 -0.000000293 0.000000661 42 1 -0.000000075 -0.000000977 -0.000000594 43 1 -0.000000855 -0.000001253 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000046 Search for a local minimum. Step number 101 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 101 DE= -1.23D-11 DEPred=-1.41D-12 R= 8.72D+00 Trust test= 8.72D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 1 Eigenvalues --- 0.00097 0.00353 0.00531 0.00621 0.00960 Eigenvalues --- 0.01165 0.01327 0.01501 0.01621 0.01843 Eigenvalues --- 0.01866 0.01900 0.01974 0.02093 0.02118 Eigenvalues --- 0.02128 0.02146 0.02183 0.02189 0.02209 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02293 Eigenvalues --- 0.02331 0.02439 0.02486 0.02500 0.02527 Eigenvalues --- 0.02725 0.03638 0.04713 0.05383 0.05503 Eigenvalues --- 0.05834 0.06363 0.06499 0.07276 0.07495 Eigenvalues --- 0.07923 0.08342 0.09100 0.11768 0.12716 Eigenvalues --- 0.14175 0.15710 0.15856 0.15976 0.15997 Eigenvalues --- 0.16003 0.16007 0.16027 0.16048 0.16117 Eigenvalues --- 0.16158 0.16888 0.19821 0.21857 0.22116 Eigenvalues --- 0.22869 0.22981 0.23517 0.23626 0.23785 Eigenvalues --- 0.23968 0.24254 0.24508 0.24904 0.24992 Eigenvalues --- 0.25120 0.25605 0.25874 0.26323 0.27042 Eigenvalues --- 0.28489 0.29528 0.32982 0.33841 0.34743 Eigenvalues --- 0.34967 0.35455 0.35645 0.35735 0.35850 Eigenvalues --- 0.35878 0.35920 0.35961 0.36139 0.36332 Eigenvalues --- 0.36418 0.36451 0.36641 0.39245 0.40663 Eigenvalues --- 0.41276 0.41675 0.42289 0.42926 0.43033 Eigenvalues --- 0.43851 0.45067 0.46005 0.46266 0.46600 Eigenvalues --- 0.47072 0.47246 0.47422 0.47942 0.49422 Eigenvalues --- 0.51058 0.52425 0.52474 0.52948 0.53539 Eigenvalues --- 0.54026 0.54927 0.56342 0.57344 0.58214 Eigenvalues --- 0.60677 0.67222 1.28891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.65575082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.68137377D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33883 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78501 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00001 -0.00001 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 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0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08138 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94525 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 -0.00000 -0.00000 -0.86715 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88894 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99038 D38 1.23714 -0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 -0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 0.00000 0.00000 -0.00000 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0.00007 0.06575 D82 -3.07486 0.00000 0.00000 0.00006 0.00006 -3.07480 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13473 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00001 -0.00001 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.670233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234272 5.342314 7.762453 2 9 0 -0.198549 7.362787 1.421499 3 9 0 2.998709 10.100562 4.847687 4 8 0 2.761343 5.897941 5.089913 5 1 0 1.817834 5.707487 5.021242 6 7 0 4.873578 6.227577 1.527517 7 7 0 4.819762 8.234178 2.561556 8 7 0 4.705047 7.231172 3.459937 9 7 0 1.903795 7.715302 8.766795 10 7 0 -0.137014 9.173420 15.922666 11 6 0 4.921968 7.579968 1.423061 12 6 0 4.727315 6.046963 2.824488 13 6 0 4.442719 7.513003 4.846439 14 6 0 2.948298 7.290979 5.173659 15 6 0 2.060762 8.056281 4.149313 16 6 0 1.277398 7.345478 3.241142 17 6 0 0.552550 8.055252 2.301440 18 6 0 0.533930 9.447164 2.278521 19 6 0 1.343454 10.150907 3.152189 20 6 0 2.099736 9.442030 4.040772 21 6 0 2.594251 7.819431 6.500905 22 6 0 2.235021 7.103525 7.621652 23 6 0 1.793037 5.501511 9.374235 24 6 0 1.660228 6.846267 9.749056 25 6 0 1.277553 7.323457 11.083199 26 6 0 1.080240 6.438979 12.146560 27 6 0 0.716329 6.910700 13.393897 28 6 0 0.545619 8.283463 13.591495 29 6 0 0.742629 9.176958 12.534270 30 6 0 1.105962 8.695193 11.291775 31 6 0 0.168965 8.774640 14.878388 32 1 0 5.042465 8.095764 0.484977 33 1 0 4.637753 5.109120 3.344177 34 1 0 1.259811 6.266866 3.208670 35 1 0 -0.156466 9.934314 1.596477 36 1 0 2.603947 8.893404 6.620755 37 1 0 1.641101 4.627632 9.985835 38 1 0 1.212776 5.375388 12.012473 39 1 0 0.565264 6.224213 14.213617 40 1 0 0.609826 10.237095 12.691991 41 1 0 1.259915 9.375400 10.467574 42 1 0 4.721550 8.543460 5.030358 43 1 0 5.030316 6.848458 5.476379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085805 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780107 4.935989 4.216283 0.000000 5 H 2.796606 4.445669 4.552328 0.964985 0.000000 6 N 6.828181 5.198694 5.434950 4.154620 4.670566 7 N 6.488217 5.219434 3.467854 4.010945 4.630960 8 N 5.308876 5.312043 3.615361 2.865713 3.618741 9 N 2.597881 7.648365 4.716748 4.190185 4.250632 10 N 9.321451 14.613898 11.547620 11.682370 11.604963 11 C 7.240076 5.125121 4.666945 4.576387 5.107714 12 C 5.576315 5.288090 4.849028 3.003232 3.661427 13 C 4.253501 5.770108 2.963213 2.344085 3.190684 14 C 3.317978 4.897603 2.828879 1.408020 1.951570 15 C 4.522223 3.609209 2.355113 2.456414 2.517162 16 C 5.036916 2.343036 3.624140 2.777663 2.478678 17 C 6.325415 1.348316 4.080485 4.160329 3.809234 18 C 7.057937 2.369734 3.619763 5.046016 4.812080 19 C 6.720912 3.625834 2.370046 4.883943 4.843798 20 C 5.538654 4.057827 1.375838 3.754862 3.871382 21 C 2.803069 5.814518 2.846098 2.389758 2.693053 22 C 1.766830 6.665686 4.154556 2.853095 2.980787 23 C 1.678652 8.406948 6.564644 4.410237 4.357934 24 C 2.556950 8.548102 6.033688 4.880512 4.865581 25 C 3.983415 9.773888 7.039624 6.336656 6.296871 26 C 4.664210 10.840464 8.388162 7.274276 7.200644 27 C 6.039631 12.015811 9.403307 8.611848 8.530087 28 C 6.743859 12.227437 9.261408 9.103683 9.038993 29 C 6.300772 11.299147 8.063901 8.381265 8.344991 30 C 4.997098 10.044870 6.861765 7.002000 6.982315 31 C 8.165959 13.535740 10.506212 10.526636 10.454163 32 H 8.272188 5.374249 5.218179 5.589220 6.056386 33 H 5.035103 5.671465 5.464567 2.681557 3.335046 34 H 4.747768 2.553789 4.517452 2.435113 1.977299 35 H 8.051171 2.577817 4.533557 6.083585 5.787309 36 H 3.748382 6.101560 2.181018 3.367648 3.650545 37 H 2.409574 9.176777 7.628672 5.180606 5.083749 38 H 4.371180 10.867858 8.766470 7.112873 7.025218 39 H 6.721670 12.865381 10.424413 9.389951 9.291700 40 H 7.134287 11.659293 8.201129 9.013816 8.989828 41 H 4.953063 9.381322 5.927259 6.577708 6.589945 42 H 4.888582 6.214919 2.329402 3.293134 4.058866 43 H 3.913114 6.636838 3.885725 2.490197 3.439332 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020310 0.000000 10 N 15.524315 14.281843 13.510644 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439266 12 C 1.317630 2.204901 1.344114 6.787240 14.317776 13 C 3.585136 2.425478 1.438969 4.675067 12.100155 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632715 12.028718 16 C 4.137479 3.714831 3.436526 5.573328 12.890422 17 C 4.755065 4.278875 4.389129 6.613792 13.684428 18 C 5.455483 4.463161 4.868735 6.853728 13.663375 19 C 5.522124 4.013404 4.463167 6.145727 12.893113 20 C 4.933899 3.323481 3.465964 5.035403 12.093577 21 C 5.697712 4.543499 3.748199 2.371040 9.902660 22 C 6.698339 5.793430 4.841197 1.339901 8.877942 23 C 8.460963 7.939844 6.815457 2.298286 7.751772 24 C 8.848848 7.973023 6.998006 1.333935 6.838068 25 C 10.268565 9.273352 8.358849 2.431347 5.370642 26 C 11.278217 10.444092 9.445857 3.705408 4.818491 27 C 12.592075 11.658875 10.709628 4.844330 3.498967 28 C 12.980657 11.829212 11.002573 5.044321 2.586962 29 C 12.120734 10.815122 10.091103 4.204594 3.500716 30 C 10.752897 9.498503 8.742680 2.823517 4.818594 31 C 14.382861 13.176735 12.383027 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864791 16.319026 33 H 2.146349 3.226702 2.126272 6.608441 14.054726 34 H 3.985867 4.118534 3.586456 5.779743 13.116587 35 H 6.248680 5.346465 5.866325 7.783454 14.346394 36 H 6.180529 4.671350 4.143478 2.546296 9.701382 37 H 9.195209 8.844827 7.665085 3.329981 7.685822 38 H 11.138313 10.512034 9.422620 4.060435 5.615745 39 H 13.397713 12.566273 11.566909 5.803695 3.480211 40 H 12.605606 11.151724 10.537420 4.841587 3.482303 41 H 10.143568 8.745285 8.097754 2.462348 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620972 11.884092 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079620 3.709672 3.553070 2.555289 1.394158 17 C 4.482104 4.662131 4.680221 3.817508 2.385233 18 C 4.844906 5.426226 5.061010 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276059 4.462062 3.140035 2.574979 1.390540 21 C 5.591074 4.605176 2.499598 1.471799 2.422951 22 C 6.772681 5.508233 3.569792 2.556672 3.604892 23 C 8.793825 7.197686 5.618528 4.709741 5.822227 24 C 8.972149 7.615481 5.676482 4.774008 5.742968 25 C 10.327915 9.040830 6.996527 6.141263 7.016354 26 C 11.447888 10.017777 8.108734 7.268899 8.217849 27 C 12.705756 11.337833 9.343864 8.526348 9.411811 28 C 12.950602 11.765073 9.605051 8.810099 9.565671 29 C 11.978155 10.952372 8.692650 7.912047 8.561594 30 C 10.639414 9.582393 7.353494 6.541969 7.234267 31 C 14.320059 13.172520 10.977099 10.203318 10.918241 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280658 3.495645 3.790257 2.785853 2.174474 35 H 5.600314 6.361669 6.130050 5.424299 3.867827 36 H 5.840750 5.198323 2.904271 2.186420 2.665305 37 H 9.633352 7.926166 6.525934 5.653248 6.782089 38 H 11.434768 9.860125 8.145795 7.311012 8.350782 39 H 13.580031 12.127091 10.219572 9.409446 10.338433 40 H 12.354904 11.483838 9.146827 8.406745 8.935240 41 H 9.921563 9.028738 6.722791 5.934727 6.503987 42 H 3.739127 3.331425 1.083243 2.175699 2.844885 43 H 4.120222 2.786886 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547505 4.675431 4.972220 4.267807 2.988248 22 C 4.490484 5.660489 6.077451 5.482475 4.278973 23 C 6.425024 7.621340 8.216002 7.780287 6.638342 24 C 6.538250 7.625980 7.990126 7.385097 6.286148 25 C 7.842088 8.841971 9.087655 8.420199 7.400008 26 C 8.953607 9.990854 10.330820 9.733777 8.704108 27 C 10.177537 11.152552 11.402566 10.760335 9.787870 28 C 10.418499 11.292362 11.372674 10.634989 9.745453 29 C 9.486966 10.295880 10.261431 9.451614 8.605319 30 C 8.164791 9.030055 9.062639 8.272144 7.356792 31 C 11.776953 12.603344 12.623080 11.864961 11.028473 32 H 4.726003 4.843606 5.036861 5.002030 4.807886 33 H 4.037809 5.143528 6.065939 6.025684 5.069604 34 H 1.079244 2.126408 3.392106 3.885352 3.388146 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854607 4.842172 3.898860 2.685430 37 H 7.280786 8.484306 9.157315 8.791694 7.663717 38 H 8.990088 10.095629 10.573080 10.066146 8.992903 39 H 11.052582 12.052087 12.362642 11.763490 10.779412 40 H 9.905839 10.617309 10.443664 9.568358 8.814508 41 H 7.506144 8.302342 8.221484 7.356850 6.481784 42 H 4.061852 5.006585 5.091704 4.186040 2.942892 43 H 4.396329 5.620229 6.098940 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517091 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550641 1.467682 0.000000 26 C 6.005938 4.716983 3.012094 2.500059 1.397129 27 C 7.201786 5.971802 4.393495 3.765629 2.413434 28 C 7.395179 6.315486 5.203901 4.251143 2.783681 29 C 6.455453 5.537163 4.959646 3.745867 2.413962 30 C 5.092582 4.156680 3.787959 2.470975 1.398072 31 C 8.773634 7.727965 6.606564 5.679132 4.211693 32 H 6.500885 7.732943 9.813656 9.941023 11.273568 33 H 4.635366 5.295995 6.678921 7.273638 8.722769 34 H 3.876854 4.596241 6.235726 6.578198 7.945118 35 H 6.007711 7.073564 9.162086 8.905109 9.943384 36 H 1.080683 2.083643 4.443440 3.855858 4.912989 37 H 4.820873 3.474500 1.077406 2.231316 2.933232 38 H 6.185403 4.828121 2.704239 2.736194 2.159333 39 H 8.133107 6.856769 5.044734 4.638771 3.393406 40 H 6.936324 6.178095 5.901970 4.611066 3.394607 41 H 4.464969 3.769817 4.060372 2.659517 2.142376 42 H 2.685540 3.869243 6.057962 5.875225 7.070107 43 H 2.815467 3.532835 5.242854 5.441807 6.763526 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427256 13.666018 13.857766 12.839121 11.517042 33 H 9.586781 10.937099 11.481704 10.778548 9.407326 34 H 8.941350 10.220016 10.600933 9.782787 8.441387 35 H 11.182623 12.209961 12.128425 11.000785 9.855351 36 H 6.235415 7.305454 7.293829 6.206010 4.909345 37 H 2.874765 4.205056 5.250330 5.291327 4.305451 38 H 1.080172 2.124141 3.375694 3.865908 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266094 9.415757 9.528854 8.517149 7.231932 43 H 7.762865 9.016731 9.382262 8.580209 7.254640 31 32 33 34 35 31 C 0.000000 32 H 15.211251 0.000000 33 H 12.901323 4.154378 0.000000 34 H 11.985875 5.007179 3.573405 0.000000 35 H 13.336413 5.625352 7.022926 4.249140 0.000000 36 H 8.609979 6.650592 5.403067 4.510845 5.826384 37 H 6.580421 10.670685 7.302285 6.983010 10.088283 38 H 4.567048 12.447897 9.324201 8.848948 11.452145 39 H 2.665268 14.561029 11.660760 11.026924 13.171103 40 H 2.667108 13.162248 11.397454 10.301387 11.126065 41 H 4.583271 10.751623 8.964023 7.896497 9.000827 42 H 10.851874 4.578636 3.826868 4.526042 6.125443 43 H 10.758284 5.144902 2.779512 4.438182 7.174877 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586533 2.202241 0.000000 39 H 8.302550 4.645496 2.446387 0.000000 40 H 6.530078 6.312915 4.945856 4.291917 0.000000 41 H 4.103261 4.787346 4.288244 4.944224 2.472482 42 H 2.671342 7.027064 8.431970 10.343397 8.858628 43 H 3.373228 6.062510 7.711295 9.831871 9.115297 41 42 43 41 H 0.000000 42 H 6.499104 0.000000 43 H 6.746360 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355091 0.0584401 0.0556473 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1994835397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1642892964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2659 2476. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000913 -0.000000167 -0.000000444 2 9 -0.000001916 0.000002442 0.000000612 3 9 0.000000547 -0.000000224 0.000000154 4 8 -0.000001464 -0.000000043 -0.000000632 5 1 -0.000001639 0.000000633 -0.000000290 6 7 -0.000002446 -0.000000286 -0.000001252 7 7 -0.000000893 -0.000000352 -0.000000707 8 7 -0.000001398 -0.000000696 -0.000001076 9 7 0.000000676 -0.000000328 0.000000167 10 7 0.000003757 -0.000000724 0.000001065 11 6 -0.000001847 -0.000000351 -0.000000801 12 6 -0.000002038 -0.000000520 -0.000001025 13 6 -0.000000773 -0.000000746 -0.000000602 14 6 -0.000000853 -0.000000059 -0.000000239 15 6 -0.000000462 0.000000816 0.000000295 16 6 -0.000001306 0.000001199 0.000000163 17 6 -0.000001278 0.000001715 0.000000594 18 6 -0.000000560 0.000001858 0.000000808 19 6 0.000000407 0.000001515 0.000001066 20 6 0.000000315 0.000000751 0.000000574 21 6 0.000000010 -0.000000055 -0.000000174 22 6 -0.000000034 -0.000000259 -0.000000180 23 6 -0.000000371 -0.000000314 -0.000000434 24 6 0.000000486 -0.000000293 0.000000198 25 6 0.000001200 -0.000000418 0.000000127 26 6 0.000001059 -0.000000508 -0.000000032 27 6 0.000001687 -0.000000695 0.000000258 28 6 0.000002557 -0.000000609 0.000000558 29 6 0.000002699 -0.000000416 0.000000751 30 6 0.000002012 -0.000000503 0.000000553 31 6 0.000003084 -0.000000594 0.000001079 32 1 -0.000001772 -0.000000170 -0.000000806 33 1 -0.000002501 -0.000000564 -0.000001337 34 1 -0.000001929 0.000001259 -0.000000009 35 1 -0.000000511 0.000002485 0.000001181 36 1 0.000000596 -0.000000179 0.000000171 37 1 -0.000000638 -0.000000363 -0.000000507 38 1 0.000000383 -0.000000598 -0.000000178 39 1 0.000001555 -0.000000759 0.000000244 40 1 0.000003295 -0.000000399 0.000001093 41 1 0.000002123 -0.000000272 0.000000708 42 1 -0.000000076 -0.000000945 -0.000000610 43 1 -0.000000829 -0.000001266 -0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003757 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000064 Search for a local minimum. Step number 102 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 102 DE= -1.14D-11 DEPred=-9.67D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 -1 Eigenvalues --- 0.00110 0.00359 0.00507 0.00618 0.00932 Eigenvalues --- 0.01162 0.01325 0.01506 0.01621 0.01843 Eigenvalues --- 0.01862 0.01897 0.01971 0.02094 0.02119 Eigenvalues --- 0.02127 0.02146 0.02183 0.02188 0.02212 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02293 Eigenvalues --- 0.02339 0.02452 0.02487 0.02501 0.02533 Eigenvalues --- 0.02725 0.03632 0.04715 0.05416 0.05504 Eigenvalues --- 0.05832 0.06345 0.06441 0.07245 0.07352 Eigenvalues --- 0.07927 0.08342 0.09105 0.11719 0.12705 Eigenvalues --- 0.14184 0.15706 0.15844 0.15976 0.15995 Eigenvalues --- 0.16002 0.16007 0.16026 0.16053 0.16119 Eigenvalues --- 0.16140 0.16888 0.19903 0.21894 0.22148 Eigenvalues --- 0.22957 0.22977 0.23486 0.23644 0.23765 Eigenvalues --- 0.23919 0.24267 0.24543 0.24895 0.24992 Eigenvalues --- 0.25085 0.25602 0.25879 0.26340 0.27058 Eigenvalues --- 0.28498 0.29554 0.33020 0.33711 0.34727 Eigenvalues --- 0.34952 0.35461 0.35548 0.35743 0.35855 Eigenvalues --- 0.35879 0.35917 0.35963 0.36130 0.36340 Eigenvalues --- 0.36413 0.36445 0.36637 0.38143 0.40624 Eigenvalues --- 0.41288 0.41690 0.42291 0.42956 0.43163 Eigenvalues --- 0.43804 0.45063 0.45823 0.46286 0.46469 Eigenvalues --- 0.47108 0.47195 0.47436 0.47988 0.49522 Eigenvalues --- 0.50947 0.52422 0.52577 0.53010 0.53501 Eigenvalues --- 0.54143 0.54788 0.56212 0.57315 0.57694 Eigenvalues --- 0.60688 0.67165 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.21706871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36466 0.63534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33883 -0.00000 -0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 -0.00000 0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 -0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 -0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 -0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 -0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 0.00000 2.63092 R28 2.61430 0.00000 0.00000 -0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 -0.00000 0.00000 2.58005 R31 2.60319 -0.00000 -0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 -0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 -0.00000 0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 -0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 -0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R40 2.64066 0.00000 -0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 -0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 -0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 -0.00000 -0.00000 -0.00000 1.78881 A4 1.78501 -0.00000 -0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 -0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 -0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 -0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 -0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 -0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 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3.13629 -0.00000 -0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 -0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 -0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 -0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 -0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 -0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 -0.00000 -0.00000 -0.00000 -3.06521 D74 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01708 D75 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D76 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D77 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D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 -0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 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=-1.667340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234286 5.342314 7.762456 2 9 0 -0.198557 7.362768 1.421507 3 9 0 2.998700 10.100561 4.847683 4 8 0 2.761354 5.897939 5.089914 5 1 0 1.817846 5.707481 5.021246 6 7 0 4.873585 6.227589 1.527514 7 7 0 4.819758 8.234189 2.561555 8 7 0 4.705048 7.231182 3.459934 9 7 0 1.903799 7.715301 8.766795 10 7 0 -0.137021 9.173425 15.922661 11 6 0 4.921967 7.579980 1.423059 12 6 0 4.727323 6.046973 2.824485 13 6 0 4.442721 7.513011 4.846437 14 6 0 2.948302 7.290978 5.173659 15 6 0 2.060760 8.056274 4.149314 16 6 0 1.277396 7.345467 3.241146 17 6 0 0.552541 8.055238 2.301447 18 6 0 0.533913 9.447149 2.278527 19 6 0 1.343438 10.150897 3.152191 20 6 0 2.099727 9.442024 4.040772 21 6 0 2.594254 7.819431 6.500905 22 6 0 2.235028 7.103524 7.621652 23 6 0 1.793048 5.501511 9.374237 24 6 0 1.660233 6.846266 9.749057 25 6 0 1.277555 7.323457 11.083199 26 6 0 1.080197 6.438976 12.146548 27 6 0 0.716283 6.910699 13.393884 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742673 9.176963 12.534278 30 6 0 1.106007 8.695197 11.291784 31 6 0 0.168960 8.774644 14.878384 32 1 0 5.042460 8.095777 0.484975 33 1 0 4.637766 5.109130 3.344174 34 1 0 1.259814 6.266855 3.208675 35 1 0 -0.156488 9.934295 1.596486 36 1 0 2.603944 8.893403 6.620754 37 1 0 1.641118 4.627630 9.985837 38 1 0 1.212696 5.375382 12.012454 39 1 0 0.565182 6.224209 14.213595 40 1 0 0.609903 10.237104 12.692007 41 1 0 1.259995 9.375406 10.467591 42 1 0 4.721546 8.543470 5.030356 43 1 0 5.030322 6.848469 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085802 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445669 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670569 7 N 6.488219 5.219441 3.467850 4.010947 4.630962 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648361 4.716748 4.190186 4.250631 10 N 9.321452 14.613888 11.547617 11.682371 11.604962 11 C 7.240078 5.125129 4.666940 4.576389 5.107716 12 C 5.576319 5.288095 4.849025 3.003233 3.661430 13 C 4.253502 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522222 3.609209 2.355113 2.456414 2.517162 16 C 5.036915 2.343036 3.624140 2.777663 2.478678 17 C 6.325413 1.348316 4.080485 4.160329 3.809235 18 C 7.057933 2.369734 3.619763 5.046016 4.812080 19 C 6.720909 3.625834 2.370046 4.883943 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693052 22 C 1.766830 6.665684 4.154555 2.853096 2.980787 23 C 1.678652 8.406942 6.564644 4.410238 4.357932 24 C 2.556950 8.548096 6.033688 4.880513 4.865580 25 C 3.983415 9.773880 7.039623 6.336657 6.296870 26 C 4.664210 10.840438 8.388163 7.274277 7.200635 27 C 6.039632 12.015786 9.403308 8.611848 8.530079 28 C 6.743859 12.227428 9.261406 9.103684 9.038992 29 C 6.300772 11.299154 8.063897 8.381267 8.344996 30 C 4.997099 10.044880 6.861761 7.002001 6.982321 31 C 8.165960 13.535730 10.506210 10.526637 10.454162 32 H 8.272191 5.374259 5.218174 5.589222 6.056389 33 H 5.035108 5.671468 5.464564 2.681557 3.335047 34 H 4.747767 2.553789 4.517452 2.435114 1.977299 35 H 8.051167 2.577817 4.533557 6.083586 5.787309 36 H 3.748382 6.101559 2.181018 3.367648 3.650545 37 H 2.409573 9.176771 7.628671 5.180606 5.083746 38 H 4.371181 10.867818 8.766474 7.112873 7.025203 39 H 6.721670 12.865346 10.424414 9.389951 9.291688 40 H 7.134288 11.659313 8.201122 9.013818 8.989838 41 H 4.953063 9.381349 5.927251 6.577710 6.589959 42 H 4.888582 6.214922 2.329400 3.293134 4.058866 43 H 3.913117 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020310 0.000000 10 N 15.524316 14.281842 13.510644 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675067 12.100155 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188214 2.854520 4.632713 12.028714 16 C 4.137482 3.714836 3.436529 5.573325 12.890417 17 C 4.755070 4.278881 4.389132 6.613787 13.684419 18 C 5.455487 4.463165 4.868737 6.853723 13.663363 19 C 5.522125 4.013406 4.463167 6.145723 12.893103 20 C 4.933898 3.323480 3.465963 5.035400 12.093572 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793430 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815459 2.298286 7.751773 24 C 8.848850 7.973024 6.998008 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278225 10.444099 9.445867 3.705409 4.818491 27 C 12.592082 11.658881 10.709637 4.844330 3.498967 28 C 12.980659 11.829211 11.002574 5.044321 2.586962 29 C 12.120730 10.815113 10.091095 4.204593 3.500716 30 C 10.752893 9.498494 8.742671 2.823515 4.818594 31 C 14.382862 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608443 14.054730 34 H 3.985873 4.118540 3.586460 5.779741 13.116583 35 H 6.248685 5.346471 5.866328 7.783448 14.346380 36 H 6.180528 4.671348 4.143477 2.546296 9.701380 37 H 9.195213 8.844828 7.665087 3.329981 7.685825 38 H 11.138327 10.512049 9.422638 4.060436 5.615745 39 H 13.397724 12.566284 11.566923 5.803696 3.480211 40 H 12.605598 11.151709 10.537407 4.841585 3.482303 41 H 10.143558 8.745268 8.097737 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752530 11.943401 43 H 4.000447 3.234307 2.078055 4.620974 11.884095 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248044 3.198606 1.545853 0.000000 15 C 3.980682 3.592077 2.540641 1.556500 0.000000 16 C 4.079624 3.709675 3.553071 2.555290 1.394158 17 C 4.482111 4.662134 4.680223 3.817508 2.385234 18 C 4.844911 5.426228 5.061011 4.342826 2.786690 19 C 4.733432 5.329189 4.408454 3.852409 2.428219 20 C 4.276058 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508234 3.569792 2.556672 3.604891 23 C 8.793827 7.197690 5.618529 4.709741 5.822225 24 C 8.972150 7.615484 5.676484 4.774008 5.742966 25 C 10.327915 9.040833 6.996528 6.141263 7.016351 26 C 11.447895 10.017787 8.108745 7.268900 8.217841 27 C 12.705761 11.337842 9.343874 8.526349 9.411803 28 C 12.950602 11.765075 9.605051 8.810099 9.565668 29 C 11.978148 10.952367 8.692640 7.912045 8.561596 30 C 10.639407 9.582388 7.353484 6.541967 7.234269 31 C 14.320058 13.172522 10.977100 10.203318 10.918238 32 H 1.077297 3.125735 4.440907 5.197784 4.724350 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280664 3.495650 3.790259 2.785854 2.174474 35 H 5.600320 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926169 6.525936 5.653248 6.782087 38 H 11.434781 9.860142 8.145816 7.311016 8.350770 39 H 13.580040 12.127104 10.219588 9.409447 10.338422 40 H 12.354893 11.483829 9.146811 8.406742 8.935245 41 H 9.921550 9.028726 6.722770 5.934723 6.503996 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972217 4.267804 2.988247 22 C 4.490483 5.660487 6.077447 5.482472 4.278972 23 C 6.425020 7.621335 8.215996 7.780282 6.638339 24 C 6.538247 7.625975 7.990119 7.385091 6.286146 25 C 7.842084 8.841963 9.087647 8.420192 7.400005 26 C 8.953592 9.990833 10.330798 9.733761 8.704100 27 C 10.177523 11.152531 11.402544 10.760320 9.787862 28 C 10.418493 11.292354 11.372664 10.634981 9.745449 29 C 9.486971 10.295886 10.261434 9.451615 8.605318 30 C 8.164798 9.030063 9.062645 8.272146 7.356793 31 C 11.776948 12.603335 12.623069 11.864952 11.028468 32 H 4.726008 4.843613 5.036867 5.002032 4.807885 33 H 4.037810 5.143529 6.065939 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280782 8.484300 9.157309 8.791689 7.663714 38 H 8.990065 10.095598 10.573049 10.066126 8.992893 39 H 11.052561 12.052058 12.362612 11.763470 10.779402 40 H 9.905851 10.617324 10.443676 9.568364 8.814510 41 H 7.506162 8.302364 8.221504 7.356863 6.481790 42 H 4.061854 5.006588 5.091706 4.186041 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012094 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722773 34 H 3.876854 4.596240 6.235723 6.578194 7.945114 35 H 6.007708 7.073560 9.162079 8.905100 9.943374 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185406 4.828123 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044734 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464965 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869242 6.057963 5.875225 7.070107 43 H 2.815467 3.532837 5.242858 5.441811 6.763530 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427261 13.666022 13.857764 12.839114 11.517035 33 H 9.586792 10.937109 11.481708 10.778545 9.407322 34 H 8.941334 10.220002 10.600928 9.782793 8.441395 35 H 11.182597 12.209934 12.128412 11.000788 9.855357 36 H 6.235417 7.305455 7.293828 6.206005 4.909340 37 H 2.874766 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266106 9.415768 9.528853 8.517136 7.231917 43 H 7.762884 9.016748 9.382265 8.580198 7.254627 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901327 4.154378 0.000000 34 H 11.985870 5.007186 3.573408 0.000000 35 H 13.336399 5.625360 7.022927 4.249140 0.000000 36 H 8.609977 6.650591 5.403067 4.510845 5.826381 37 H 6.580424 10.670687 7.302290 6.983006 10.088275 38 H 4.567048 12.447908 9.324220 8.848924 11.452107 39 H 2.665268 14.561037 11.660775 11.026903 13.171067 40 H 2.667108 13.162237 11.397446 10.301400 11.126079 41 H 4.583271 10.751611 8.964013 7.896515 9.000850 42 H 10.851873 4.578636 3.826868 4.526045 6.125446 43 H 10.758287 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586537 2.202238 0.000000 39 H 8.302553 4.645497 2.446386 0.000000 40 H 6.530072 6.312919 4.945856 4.291917 0.000000 41 H 4.103253 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027064 8.431993 10.343414 8.858606 43 H 3.373228 6.062513 7.711327 9.831896 9.115277 41 42 43 41 H 0.000000 42 H 6.499076 0.000000 43 H 6.746333 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995011104 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643068712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3194 999. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000963 -0.000000222 -0.000000487 2 9 -0.000001889 0.000002474 0.000000680 3 9 0.000000676 -0.000000031 0.000000253 4 8 -0.000001514 0.000000060 -0.000000567 5 1 -0.000001606 0.000000613 -0.000000299 6 7 -0.000002458 -0.000000298 -0.000001141 7 7 -0.000001031 -0.000000478 -0.000000718 8 7 -0.000001288 -0.000000639 -0.000000865 9 7 0.000000645 -0.000000302 0.000000174 10 7 0.000003731 -0.000000724 0.000001077 11 6 -0.000001751 -0.000000302 -0.000000891 12 6 -0.000002142 -0.000000516 -0.000001174 13 6 -0.000000681 -0.000000787 -0.000000728 14 6 -0.000000729 -0.000000088 -0.000000308 15 6 -0.000000603 0.000000731 0.000000150 16 6 -0.000001297 0.000001263 0.000000228 17 6 -0.000001230 0.000001823 0.000000604 18 6 -0.000000487 0.000001900 0.000000891 19 6 0.000000282 0.000001365 0.000000911 20 6 0.000000119 0.000000660 0.000000438 21 6 -0.000000011 -0.000000123 -0.000000050 22 6 -0.000000021 -0.000000200 -0.000000181 23 6 -0.000000361 -0.000000287 -0.000000336 24 6 0.000000494 -0.000000361 -0.000000004 25 6 0.000001191 -0.000000453 0.000000211 26 6 0.000001051 -0.000000537 0.000000044 27 6 0.000001704 -0.000000689 0.000000291 28 6 0.000002512 -0.000000585 0.000000632 29 6 0.000002663 -0.000000430 0.000000757 30 6 0.000002001 -0.000000418 0.000000579 31 6 0.000003161 -0.000000632 0.000000971 32 1 -0.000001769 -0.000000159 -0.000000804 33 1 -0.000002484 -0.000000557 -0.000001333 34 1 -0.000001900 0.000001299 -0.000000004 35 1 -0.000000432 0.000002441 0.000001230 36 1 0.000000620 -0.000000191 0.000000142 37 1 -0.000000628 -0.000000367 -0.000000503 38 1 0.000000409 -0.000000586 -0.000000176 39 1 0.000001574 -0.000000733 0.000000222 40 1 0.000003283 -0.000000417 0.000001082 41 1 0.000002105 -0.000000287 0.000000688 42 1 -0.000000078 -0.000000985 -0.000000607 43 1 -0.000000868 -0.000001245 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000017 Search for a local minimum. Step number 103 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 103 DE= 2.36D-11 DEPred=-1.67D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 -1 Eigenvalues --- 0.00105 0.00357 0.00529 0.00621 0.00950 Eigenvalues --- 0.01169 0.01328 0.01512 0.01622 0.01843 Eigenvalues --- 0.01866 0.01899 0.01975 0.02095 0.02119 Eigenvalues --- 0.02127 0.02146 0.02183 0.02188 0.02212 Eigenvalues --- 0.02226 0.02233 0.02254 0.02257 0.02293 Eigenvalues --- 0.02332 0.02447 0.02487 0.02503 0.02538 Eigenvalues --- 0.02725 0.03663 0.04721 0.05397 0.05507 Eigenvalues --- 0.05842 0.06343 0.06484 0.07248 0.07411 Eigenvalues --- 0.07923 0.08342 0.09102 0.11677 0.12704 Eigenvalues --- 0.14120 0.15748 0.15865 0.15976 0.15995 Eigenvalues --- 0.16003 0.16006 0.16026 0.16054 0.16124 Eigenvalues --- 0.16145 0.16873 0.19959 0.21863 0.22143 Eigenvalues --- 0.22960 0.22979 0.23494 0.23653 0.23773 Eigenvalues --- 0.23986 0.24282 0.24552 0.24908 0.24994 Eigenvalues --- 0.25106 0.25589 0.25872 0.26364 0.27062 Eigenvalues --- 0.28480 0.29558 0.33060 0.33855 0.34750 Eigenvalues --- 0.34955 0.35503 0.35637 0.35757 0.35859 Eigenvalues --- 0.35878 0.35921 0.35963 0.36135 0.36337 Eigenvalues --- 0.36416 0.36483 0.36631 0.38558 0.40648 Eigenvalues --- 0.41314 0.41623 0.42296 0.42948 0.43100 Eigenvalues --- 0.43816 0.45090 0.45826 0.46287 0.46469 Eigenvalues --- 0.47079 0.47186 0.47429 0.48012 0.49546 Eigenvalues --- 0.50890 0.52396 0.52547 0.52990 0.53506 Eigenvalues --- 0.54304 0.54827 0.56133 0.57310 0.57562 Eigenvalues --- 0.60685 0.67198 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.58932036D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04527604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 -0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08648 -0.00000 0.00000 -0.00001 -0.00001 -3.08649 D80 0.05615 -0.00000 0.00000 -0.00000 -0.00000 0.05615 D81 0.06571 -0.00000 0.00000 -0.00001 -0.00001 0.06570 D82 -3.07484 -0.00000 0.00000 -0.00001 -0.00001 -3.07484 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.779774D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234289 5.342314 7.762456 2 9 0 -0.198559 7.362765 1.421511 3 9 0 2.998700 10.100561 4.847683 4 8 0 2.761357 5.897939 5.089914 5 1 0 1.817849 5.707480 5.021247 6 7 0 4.873584 6.227590 1.527513 7 7 0 4.819757 8.234191 2.561553 8 7 0 4.705049 7.231184 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137024 9.173425 15.922660 11 6 0 4.921964 7.579982 1.423058 12 6 0 4.727324 6.046975 2.824484 13 6 0 4.442723 7.513012 4.846436 14 6 0 2.948304 7.290978 5.173659 15 6 0 2.060761 8.056274 4.149315 16 6 0 1.277396 7.345466 3.241148 17 6 0 0.552540 8.055235 2.301449 18 6 0 0.533911 9.447147 2.278528 19 6 0 1.343436 10.150896 3.152192 20 6 0 2.099726 9.442024 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235030 7.103524 7.621653 23 6 0 1.793050 5.501511 9.374237 24 6 0 1.660234 6.846266 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080191 6.438976 12.146546 27 6 0 0.716276 6.910698 13.393882 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742678 9.176964 12.534279 30 6 0 1.106013 8.695198 11.291785 31 6 0 0.168958 8.774644 14.878384 32 1 0 5.042456 8.095778 0.484973 33 1 0 4.637769 5.109131 3.344173 34 1 0 1.259815 6.266854 3.208677 35 1 0 -0.156491 9.934293 1.596488 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641120 4.627631 9.985837 38 1 0 1.212685 5.375381 12.012451 39 1 0 0.565170 6.224208 14.213592 40 1 0 0.609913 10.237105 12.692009 41 1 0 1.260006 9.375407 10.467594 42 1 0 4.721547 8.543471 5.030355 43 1 0 5.030325 6.848470 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445669 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434944 4.154621 4.670568 7 N 6.488219 5.219441 3.467849 4.010946 4.630962 8 N 5.308878 5.312047 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250631 10 N 9.321452 14.613884 11.547617 11.682371 11.604961 11 C 7.240078 5.125128 4.666939 4.576388 5.107715 12 C 5.576320 5.288096 4.849024 3.003233 3.661429 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478677 17 C 6.325411 1.348316 4.080485 4.160329 3.809234 18 C 7.057932 2.369734 3.619763 5.046016 4.812080 19 C 6.720909 3.625835 2.370046 4.883943 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406939 6.564644 4.410238 4.357931 24 C 2.556950 8.548093 6.033688 4.880513 4.865579 25 C 3.983415 9.773877 7.039623 6.336657 6.296869 26 C 4.664210 10.840432 8.388164 7.274276 7.200633 27 C 6.039631 12.015780 9.403308 8.611848 8.530077 28 C 6.743859 12.227424 9.261406 9.103684 9.038991 29 C 6.300772 11.299153 8.063897 8.381267 8.344996 30 C 4.997099 10.044879 6.861761 7.002001 6.982322 31 C 8.165960 13.535727 10.506210 10.526637 10.454161 32 H 8.272190 5.374257 5.218173 5.589221 6.056388 33 H 5.035109 5.671469 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051165 2.577817 4.533557 6.083586 5.787309 36 H 3.748382 6.101559 2.181018 3.367648 3.650545 37 H 2.409573 9.176768 7.628671 5.180606 5.083745 38 H 4.371180 10.867811 8.766474 7.112873 7.025201 39 H 6.721670 12.865338 10.424415 9.389951 9.291685 40 H 7.134288 11.659313 8.201122 9.013818 8.989839 41 H 4.953064 9.381351 5.927251 6.577711 6.589960 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913118 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188213 2.854519 4.632712 12.028713 16 C 4.137482 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278881 4.389132 6.613786 13.684416 18 C 5.455486 4.463164 4.868737 6.853721 13.663360 19 C 5.522124 4.013405 4.463167 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815460 2.298286 7.751773 24 C 8.848851 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278226 10.444101 9.445869 3.705409 4.818492 27 C 12.592083 11.658882 10.709639 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120730 10.815112 10.091095 4.204593 3.500716 30 C 10.752892 9.498493 8.742671 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985873 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783446 14.346376 36 H 6.180528 4.671348 4.143476 2.546296 9.701380 37 H 9.195213 8.844829 7.665088 3.329981 7.685825 38 H 11.138329 10.512051 9.422641 4.060437 5.615745 39 H 13.397725 12.566286 11.566926 5.803696 3.480211 40 H 12.605597 11.151708 10.537406 4.841585 3.482304 41 H 10.143557 8.745266 8.097736 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620975 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592077 2.540641 1.556500 0.000000 16 C 4.079623 3.709675 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426228 5.061011 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793827 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040833 6.996529 6.141263 7.016350 26 C 11.447896 10.017788 8.108747 7.268900 8.217839 27 C 12.705762 11.337843 9.343876 8.526349 9.411801 28 C 12.950602 11.765076 9.605053 8.810098 9.565666 29 C 11.978148 10.952367 8.692640 7.912044 8.561595 30 C 10.639406 9.582388 7.353483 6.541967 7.234269 31 C 14.320059 13.172523 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280664 3.495650 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782086 38 H 11.434783 9.860145 8.145820 7.311016 8.350768 39 H 13.580042 12.127106 10.219591 9.409448 10.338420 40 H 12.354892 11.483828 9.146810 8.406742 8.935245 41 H 9.921548 9.028725 6.722769 5.934723 6.503996 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490482 5.660486 6.077446 5.482471 4.278971 23 C 6.425018 7.621332 8.215994 7.780281 6.638339 24 C 6.538245 7.625972 7.990117 7.385090 6.286145 25 C 7.842082 8.841961 9.087644 8.420190 7.400004 26 C 8.953588 9.990828 10.330793 9.733758 8.704098 27 C 10.177519 11.152527 11.402540 10.760317 9.787860 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486970 10.295885 10.261433 9.451614 8.605318 30 C 8.164797 9.030063 9.062644 8.272146 7.356793 31 C 11.776946 12.603332 12.623066 11.864950 11.028467 32 H 4.726007 4.843612 5.036865 5.002031 4.807883 33 H 4.037810 5.143530 6.065940 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280780 8.484298 9.157306 8.791688 7.663713 38 H 8.990060 10.095591 10.573044 10.066122 8.992891 39 H 11.052557 12.052052 12.362607 11.763466 10.779400 40 H 9.905851 10.617325 10.443677 9.568364 8.814510 41 H 7.506163 8.302366 8.221505 7.356863 6.481790 42 H 4.061854 5.006588 5.091706 4.186041 2.942893 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876853 4.596239 6.235721 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943371 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185407 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057964 5.875227 7.070108 43 H 2.815468 3.532838 5.242860 5.441812 6.763531 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427262 13.666023 13.857764 12.839113 11.517034 33 H 9.586794 10.937111 11.481709 10.778545 9.407322 34 H 8.941330 10.219998 10.600926 9.782792 8.441394 35 H 11.182591 12.209928 12.128408 11.000787 9.855357 36 H 6.235417 7.305455 7.293828 6.206005 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266109 9.415770 9.528854 8.517135 7.231916 43 H 7.762888 9.016751 9.382267 8.580198 7.254627 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573409 0.000000 35 H 13.336396 5.625358 7.022928 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302291 6.983004 10.088273 38 H 4.567048 12.447909 9.324223 8.848919 11.452100 39 H 2.665268 14.561038 11.660777 11.026898 13.171060 40 H 2.667109 13.162235 11.397446 10.301400 11.126080 41 H 4.583271 10.751609 8.964012 7.896516 9.000852 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202237 0.000000 39 H 8.302553 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103252 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.431997 10.343418 8.858605 43 H 3.373228 6.062515 7.711333 9.831900 9.115276 41 42 43 41 H 0.000000 42 H 6.499073 0.000000 43 H 6.746331 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995771053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643828646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1677 173. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000960 -0.000000226 -0.000000500 2 9 -0.000001868 0.000002496 0.000000703 3 9 0.000000677 -0.000000030 0.000000251 4 8 -0.000001502 0.000000074 -0.000000557 5 1 -0.000001625 0.000000605 -0.000000302 6 7 -0.000002453 -0.000000283 -0.000001158 7 7 -0.000001035 -0.000000487 -0.000000720 8 7 -0.000001286 -0.000000637 -0.000000877 9 7 0.000000655 -0.000000281 0.000000125 10 7 0.000003734 -0.000000726 0.000001070 11 6 -0.000001746 -0.000000308 -0.000000883 12 6 -0.000002146 -0.000000511 -0.000001160 13 6 -0.000000694 -0.000000785 -0.000000732 14 6 -0.000000719 -0.000000059 -0.000000320 15 6 -0.000000623 0.000000673 0.000000138 16 6 -0.000001298 0.000001277 0.000000236 17 6 -0.000001223 0.000001870 0.000000598 18 6 -0.000000472 0.000001899 0.000000914 19 6 0.000000210 0.000001310 0.000000834 20 6 0.000000145 0.000000683 0.000000469 21 6 -0.000000012 -0.000000147 -0.000000072 22 6 -0.000000034 -0.000000193 -0.000000144 23 6 -0.000000353 -0.000000329 -0.000000342 24 6 0.000000497 -0.000000344 -0.000000006 25 6 0.000001183 -0.000000432 0.000000217 26 6 0.000001041 -0.000000543 0.000000065 27 6 0.000001695 -0.000000683 0.000000310 28 6 0.000002511 -0.000000590 0.000000645 29 6 0.000002665 -0.000000429 0.000000765 30 6 0.000002004 -0.000000414 0.000000574 31 6 0.000003163 -0.000000637 0.000000958 32 1 -0.000001766 -0.000000161 -0.000000801 33 1 -0.000002486 -0.000000567 -0.000001330 34 1 -0.000001898 0.000001306 -0.000000007 35 1 -0.000000410 0.000002432 0.000001252 36 1 0.000000622 -0.000000178 0.000000143 37 1 -0.000000634 -0.000000385 -0.000000490 38 1 0.000000415 -0.000000596 -0.000000175 39 1 0.000001576 -0.000000728 0.000000219 40 1 0.000003282 -0.000000417 0.000001084 41 1 0.000002105 -0.000000286 0.000000686 42 1 -0.000000079 -0.000000984 -0.000000607 43 1 -0.000000860 -0.000001251 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003734 RMS 0.000001133 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 0.000000008 Search for a local minimum. Step number 104 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 104 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00100 0.00359 0.00525 0.00619 0.00951 Eigenvalues --- 0.01167 0.01329 0.01513 0.01623 0.01843 Eigenvalues --- 0.01864 0.01899 0.01974 0.02094 0.02119 Eigenvalues --- 0.02127 0.02147 0.02183 0.02189 0.02214 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02294 Eigenvalues --- 0.02337 0.02447 0.02487 0.02502 0.02533 Eigenvalues --- 0.02728 0.03685 0.04744 0.05430 0.05509 Eigenvalues --- 0.05831 0.06337 0.06486 0.07250 0.07416 Eigenvalues --- 0.07925 0.08336 0.09103 0.11641 0.12701 Eigenvalues --- 0.14128 0.15750 0.15864 0.15978 0.15995 Eigenvalues --- 0.16004 0.16007 0.16026 0.16055 0.16122 Eigenvalues --- 0.16143 0.16878 0.20024 0.21871 0.22151 Eigenvalues --- 0.22976 0.22982 0.23498 0.23649 0.23777 Eigenvalues --- 0.23987 0.24293 0.24549 0.24906 0.24994 Eigenvalues --- 0.25104 0.25598 0.25878 0.26365 0.27075 Eigenvalues --- 0.28505 0.29592 0.33070 0.33873 0.34747 Eigenvalues --- 0.34946 0.35487 0.35608 0.35759 0.35861 Eigenvalues --- 0.35878 0.35920 0.35962 0.36134 0.36336 Eigenvalues --- 0.36416 0.36478 0.36642 0.38490 0.40646 Eigenvalues --- 0.41358 0.41612 0.42288 0.42949 0.43111 Eigenvalues --- 0.43808 0.45046 0.45824 0.46292 0.46456 Eigenvalues --- 0.47061 0.47180 0.47420 0.47999 0.49551 Eigenvalues --- 0.50830 0.52393 0.52536 0.53024 0.53492 Eigenvalues --- 0.54298 0.54817 0.55925 0.57277 0.57374 Eigenvalues --- 0.60692 0.67178 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.14463104D-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= 9.99514335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00594 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00796 0.00000 0.00000 -0.00000 -0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 -0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20905 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10233 D46 -3.02774 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08649 -0.00000 0.00000 -0.00000 -0.00000 -3.08649 D80 0.05615 -0.00000 0.00000 -0.00000 -0.00000 0.05614 D81 0.06570 -0.00000 0.00000 -0.00000 -0.00000 0.06570 D82 -3.07484 -0.00000 0.00000 -0.00000 -0.00000 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 -0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.066446D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234289 5.342314 7.762457 2 9 0 -0.198557 7.362763 1.421509 3 9 0 2.998697 10.100561 4.847683 4 8 0 2.761357 5.897939 5.089914 5 1 0 1.817849 5.707480 5.021247 6 7 0 4.873586 6.227591 1.527514 7 7 0 4.819757 8.234192 2.561554 8 7 0 4.705049 7.231185 3.459934 9 7 0 1.903799 7.715301 8.766795 10 7 0 -0.137022 9.173425 15.922661 11 6 0 4.921965 7.579982 1.423059 12 6 0 4.727325 6.046975 2.824485 13 6 0 4.442722 7.513013 4.846437 14 6 0 2.948303 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149314 16 6 0 1.277396 7.345465 3.241146 17 6 0 0.552540 8.055234 2.301447 18 6 0 0.533910 9.447146 2.278527 19 6 0 1.343434 10.150895 3.152191 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594254 7.819431 6.500905 22 6 0 2.235029 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660234 6.846266 9.749057 25 6 0 1.277556 7.323458 11.083199 26 6 0 1.080187 6.438975 12.146545 27 6 0 0.716273 6.910698 13.393882 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742683 9.176964 12.534280 30 6 0 1.106018 8.695198 11.291786 31 6 0 0.168959 8.774644 14.878384 32 1 0 5.042457 8.095779 0.484974 33 1 0 4.637770 5.109132 3.344174 34 1 0 1.259816 6.266853 3.208676 35 1 0 -0.156492 9.934291 1.596486 36 1 0 2.603943 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985838 38 1 0 1.212677 5.375380 12.012449 39 1 0 0.565164 6.224207 14.213590 40 1 0 0.609921 10.237105 12.692011 41 1 0 1.260013 9.375408 10.467596 42 1 0 4.721545 8.543472 5.030355 43 1 0 5.030324 6.848472 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085801 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445669 4.552328 0.964985 0.000000 6 N 6.828185 5.198700 5.434945 4.154621 4.670569 7 N 6.488219 5.219441 3.467849 4.010946 4.630962 8 N 5.308878 5.312047 3.615357 2.865714 3.618742 9 N 2.597881 7.648361 4.716748 4.190186 4.250631 10 N 9.321452 14.613887 11.547617 11.682372 11.604961 11 C 7.240078 5.125128 4.666940 4.576388 5.107716 12 C 5.576319 5.288096 4.849024 3.003234 3.661430 13 C 4.253502 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036914 2.343036 3.624140 2.777663 2.478678 17 C 6.325412 1.348316 4.080485 4.160329 3.809235 18 C 7.057933 2.369734 3.619763 5.046016 4.812080 19 C 6.720909 3.625835 2.370046 4.883943 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846097 2.389759 2.693052 22 C 1.766830 6.665683 4.154555 2.853096 2.980787 23 C 1.678652 8.406941 6.564643 4.410238 4.357931 24 C 2.556950 8.548095 6.033687 4.880513 4.865580 25 C 3.983415 9.773879 7.039623 6.336657 6.296869 26 C 4.664210 10.840433 8.388164 7.274276 7.200633 27 C 6.039632 12.015781 9.403308 8.611848 8.530077 28 C 6.743859 12.227427 9.261406 9.103684 9.038992 29 C 6.300772 11.299157 8.063896 8.381267 8.344997 30 C 4.997099 10.044883 6.861760 7.002001 6.982323 31 C 8.165960 13.535730 10.506210 10.526638 10.454161 32 H 8.272190 5.374258 5.218174 5.589222 6.056389 33 H 5.035108 5.671468 5.464564 2.681558 3.335048 34 H 4.747766 2.553789 4.517452 2.435114 1.977299 35 H 8.051166 2.577817 4.533557 6.083586 5.787309 36 H 3.748382 6.101559 2.181018 3.367648 3.650545 37 H 2.409573 9.176770 7.628670 5.180606 5.083746 38 H 4.371181 10.867810 8.766475 7.112873 7.025200 39 H 6.721670 12.865339 10.424415 9.389951 9.291685 40 H 7.134288 11.659318 8.201121 9.013818 8.989840 41 H 4.953064 9.381357 5.927250 6.577711 6.589962 42 H 4.888582 6.214922 2.329400 3.293134 4.058866 43 H 3.913117 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510644 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188213 2.854520 4.632713 12.028714 16 C 4.137482 3.714835 3.436529 5.573325 12.890416 17 C 4.755070 4.278881 4.389132 6.613787 13.684419 18 C 5.455487 4.463165 4.868737 6.853722 13.663362 19 C 5.522124 4.013405 4.463167 6.145723 12.893103 20 C 4.933898 3.323480 3.465962 5.035400 12.093572 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815459 2.298286 7.751773 24 C 8.848851 7.973024 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278226 10.444101 9.445869 3.705409 4.818492 27 C 12.592084 11.658882 10.709639 4.844330 3.498967 28 C 12.980659 11.829211 11.002574 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204592 3.500717 30 C 10.752891 9.498492 8.742670 2.823515 4.818594 31 C 14.382862 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054730 34 H 3.985873 4.118540 3.586460 5.779741 13.116582 35 H 6.248685 5.346470 5.866328 7.783447 14.346379 36 H 6.180528 4.671348 4.143477 2.546296 9.701380 37 H 9.195213 8.844828 7.665087 3.329981 7.685826 38 H 11.138329 10.512052 9.422642 4.060437 5.615745 39 H 13.397726 12.566286 11.566926 5.803696 3.480211 40 H 12.605596 11.151706 10.537404 4.841585 3.482304 41 H 10.143556 8.745264 8.097734 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752530 11.943402 43 H 4.000447 3.234308 2.078055 4.620974 11.884096 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592077 2.540641 1.556500 0.000000 16 C 4.079624 3.709675 3.553071 2.555290 1.394158 17 C 4.482110 4.662135 4.680223 3.817508 2.385234 18 C 4.844910 5.426228 5.061011 4.342826 2.786690 19 C 4.733432 5.329189 4.408454 3.852409 2.428219 20 C 4.276057 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604891 23 C 8.793827 7.197690 5.618530 4.709741 5.822225 24 C 8.972150 7.615484 5.676484 4.774008 5.742966 25 C 10.327915 9.040833 6.996528 6.141263 7.016351 26 C 11.447896 10.017788 8.108748 7.268900 8.217839 27 C 12.705762 11.337843 9.343876 8.526349 9.411802 28 C 12.950602 11.765076 9.605052 8.810098 9.565667 29 C 11.978147 10.952366 8.692638 7.912044 8.561596 30 C 10.639406 9.582387 7.353481 6.541967 7.234270 31 C 14.320058 13.172523 10.977100 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280664 3.495650 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525936 5.653247 6.782086 38 H 11.434784 9.860145 8.145821 7.311016 8.350768 39 H 13.580042 12.127107 10.219591 9.409448 10.338420 40 H 12.354891 11.483827 9.146807 8.406742 8.935247 41 H 9.921547 9.028724 6.722766 5.934722 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972217 4.267805 2.988247 22 C 4.490482 5.660487 6.077447 5.482472 4.278971 23 C 6.425019 7.621334 8.215995 7.780282 6.638339 24 C 6.538246 7.625974 7.990119 7.385091 6.286146 25 C 7.842083 8.841963 9.087646 8.420191 7.400004 26 C 8.953589 9.990829 10.330794 9.733759 8.704098 27 C 10.177520 11.152528 11.402541 10.760317 9.787861 28 C 10.418493 11.292353 11.372663 10.634980 9.745448 29 C 9.486972 10.295888 10.261436 9.451616 8.605319 30 C 8.164800 9.030066 9.062648 8.272148 7.356794 31 C 11.776947 12.603334 12.623068 11.864951 11.028468 32 H 4.726007 4.843612 5.036866 5.002032 4.807884 33 H 4.037810 5.143530 6.065940 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854605 4.842169 3.898858 2.685429 37 H 7.280782 8.484299 9.157308 8.791689 7.663714 38 H 8.990060 10.095591 10.573043 10.066122 8.992891 39 H 11.052557 12.052053 12.362607 11.763466 10.779400 40 H 9.905854 10.617329 10.443681 9.568367 8.814512 41 H 7.506167 8.302371 8.221510 7.356866 6.481792 42 H 4.061854 5.006588 5.091706 4.186041 2.942893 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295997 6.678926 7.273643 8.722774 34 H 3.876854 4.596240 6.235722 6.578194 7.945114 35 H 6.007708 7.073560 9.162078 8.905100 9.943373 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869242 6.057964 5.875226 7.070107 43 H 2.815468 3.532837 5.242858 5.441811 6.763530 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427262 13.666023 13.857764 12.839113 11.517033 33 H 9.586794 10.937111 11.481709 10.778544 9.407321 34 H 8.941331 10.219999 10.600927 9.782794 8.441397 35 H 11.182592 12.209929 12.128411 11.000791 9.855361 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266109 9.415770 9.528853 8.517133 7.231914 43 H 7.762888 9.016751 9.382266 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901327 4.154378 0.000000 34 H 11.985870 5.007185 3.573409 0.000000 35 H 13.336398 5.625359 7.022928 4.249140 0.000000 36 H 8.609977 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670686 7.302290 6.983005 10.088275 38 H 4.567048 12.447910 9.324223 8.848919 11.452099 39 H 2.665268 14.561039 11.660777 11.026899 13.171060 40 H 2.667109 13.162235 11.397444 10.301403 11.126085 41 H 4.583271 10.751608 8.964011 7.896520 9.000857 42 H 10.851873 4.578636 3.826868 4.526045 6.125446 43 H 10.758288 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586538 2.202237 0.000000 39 H 8.302554 4.645497 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291918 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671340 7.027064 8.431998 10.343418 8.858601 43 H 3.373228 6.062513 7.711334 9.831901 9.115272 41 42 43 41 H 0.000000 42 H 6.499070 0.000000 43 H 6.746327 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995242574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643300175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2139 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000932 -0.000000259 -0.000000612 2 9 -0.000001861 0.000002511 0.000000726 3 9 0.000000699 -0.000000038 0.000000257 4 8 -0.000001472 0.000000077 -0.000000558 5 1 -0.000001654 0.000000606 -0.000000299 6 7 -0.000002461 -0.000000290 -0.000001150 7 7 -0.000001037 -0.000000475 -0.000000725 8 7 -0.000001286 -0.000000620 -0.000000870 9 7 0.000000644 -0.000000159 0.000000146 10 7 0.000003736 -0.000000733 0.000001053 11 6 -0.000001751 -0.000000310 -0.000000865 12 6 -0.000002139 -0.000000524 -0.000001189 13 6 -0.000000710 -0.000000792 -0.000000743 14 6 -0.000000656 -0.000000100 -0.000000421 15 6 -0.000000664 0.000000786 0.000000098 16 6 -0.000001328 0.000001250 0.000000221 17 6 -0.000001189 0.000001988 0.000000605 18 6 -0.000000318 0.000002165 0.000001072 19 6 0.000000174 0.000000629 0.000000810 20 6 0.000000007 0.000000952 0.000000321 21 6 0.000000034 -0.000000102 -0.000000171 22 6 -0.000000057 -0.000000275 -0.000000080 23 6 -0.000000377 -0.000000336 -0.000000256 24 6 0.000000482 -0.000000409 0.000000074 25 6 0.000001180 -0.000000421 0.000000238 26 6 0.000001049 -0.000000542 0.000000059 27 6 0.000001710 -0.000000735 0.000000295 28 6 0.000002518 -0.000000599 0.000000615 29 6 0.000002665 -0.000000396 0.000000722 30 6 0.000002003 -0.000000420 0.000000561 31 6 0.000003136 -0.000000598 0.000001060 32 1 -0.000001770 -0.000000161 -0.000000800 33 1 -0.000002488 -0.000000572 -0.000001324 34 1 -0.000001896 0.000001292 0.000000000 35 1 -0.000000403 0.000002396 0.000001274 36 1 0.000000617 -0.000000111 0.000000155 37 1 -0.000000646 -0.000000420 -0.000000468 38 1 0.000000418 -0.000000605 -0.000000178 39 1 0.000001575 -0.000000730 0.000000231 40 1 0.000003275 -0.000000409 0.000001091 41 1 0.000002102 -0.000000282 0.000000682 42 1 -0.000000078 -0.000000967 -0.000000597 43 1 -0.000000854 -0.000001262 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003736 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000049 Search for a local minimum. Step number 105 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 105 Trust test= 0.00D+00 RLast= 9.02D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00096 0.00358 0.00533 0.00617 0.00932 Eigenvalues --- 0.01168 0.01331 0.01514 0.01621 0.01843 Eigenvalues --- 0.01874 0.01916 0.01974 0.02093 0.02119 Eigenvalues --- 0.02127 0.02145 0.02183 0.02188 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02293 Eigenvalues --- 0.02334 0.02446 0.02486 0.02502 0.02535 Eigenvalues --- 0.02727 0.03684 0.04762 0.05432 0.05510 Eigenvalues --- 0.05860 0.06343 0.06489 0.07252 0.07376 Eigenvalues --- 0.07917 0.08356 0.09097 0.11659 0.12707 Eigenvalues --- 0.14116 0.15751 0.15862 0.15977 0.15995 Eigenvalues --- 0.16004 0.16010 0.16026 0.16054 0.16109 Eigenvalues --- 0.16131 0.16883 0.20049 0.21879 0.22155 Eigenvalues --- 0.22964 0.22978 0.23490 0.23644 0.23770 Eigenvalues --- 0.24004 0.24270 0.24551 0.24918 0.24995 Eigenvalues --- 0.25101 0.25602 0.25883 0.26371 0.27076 Eigenvalues --- 0.28496 0.29617 0.32997 0.33891 0.34723 Eigenvalues --- 0.34946 0.35483 0.35583 0.35766 0.35865 Eigenvalues --- 0.35879 0.35925 0.35962 0.36149 0.36337 Eigenvalues --- 0.36417 0.36510 0.36655 0.38471 0.40652 Eigenvalues --- 0.41480 0.41604 0.42289 0.42946 0.43103 Eigenvalues --- 0.43795 0.45073 0.45980 0.46288 0.46568 Eigenvalues --- 0.47028 0.47175 0.47440 0.47989 0.49513 Eigenvalues --- 0.50880 0.52372 0.52546 0.53050 0.53540 Eigenvalues --- 0.54277 0.54754 0.55709 0.57228 0.57518 Eigenvalues --- 0.60705 0.67137 1.28874 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.69411408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.61464111D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58004 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85434 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08329 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 -0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 -0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 -0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 -0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 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-3.10134 D64 0.08641 -0.00000 0.00000 0.00000 0.00000 0.08642 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13230 D78 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08649 0.00000 0.00000 0.00002 0.00002 -3.08647 D80 0.05614 0.00000 0.00000 0.00002 0.00002 0.05616 D81 0.06570 0.00000 0.00000 0.00002 0.00002 0.06572 D82 -3.07485 0.00000 0.00000 0.00002 0.00002 -3.07483 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000013 0.000004 NO Predicted change in Energy=-2.212818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234286 5.342313 7.762456 2 9 0 -0.198565 7.362773 1.421520 3 9 0 2.998712 10.100560 4.847681 4 8 0 2.761358 5.897938 5.089914 5 1 0 1.817850 5.707481 5.021248 6 7 0 4.873578 6.227587 1.527508 7 7 0 4.819757 8.234187 2.561550 8 7 0 4.705050 7.231180 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173425 15.922658 11 6 0 4.921961 7.579979 1.423054 12 6 0 4.727321 6.046971 2.824480 13 6 0 4.442727 7.513008 4.846434 14 6 0 2.948309 7.290977 5.173660 15 6 0 2.060764 8.056276 4.149317 16 6 0 1.277395 7.345470 3.241153 17 6 0 0.552538 8.055241 2.301456 18 6 0 0.533914 9.447153 2.278536 19 6 0 1.343444 10.150898 3.152197 20 6 0 2.099734 9.442025 4.040775 21 6 0 2.594263 7.819430 6.500906 22 6 0 2.235033 7.103524 7.621653 23 6 0 1.793046 5.501511 9.374236 24 6 0 1.660234 6.846266 9.749056 25 6 0 1.277555 7.323458 11.083198 26 6 0 1.080205 6.438977 12.146549 27 6 0 0.716289 6.910700 13.393885 28 6 0 0.545611 8.283465 13.591489 29 6 0 0.742659 9.176963 12.534273 30 6 0 1.105996 8.695196 11.291780 31 6 0 0.168952 8.774644 14.878381 32 1 0 5.042451 8.095776 0.484970 33 1 0 4.637766 5.109128 3.344168 34 1 0 1.259810 6.266857 3.208683 35 1 0 -0.156490 9.934301 1.596498 36 1 0 2.603956 8.893403 6.620755 37 1 0 1.641112 4.627631 9.985836 38 1 0 1.212713 5.375384 12.012457 39 1 0 0.565194 6.224211 14.213598 40 1 0 0.609881 10.237103 12.691999 41 1 0 1.259977 9.375405 10.467585 42 1 0 4.721555 8.543466 5.030353 43 1 0 5.030329 6.848464 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085795 0.000000 3 F 5.632155 5.427397 0.000000 4 O 2.780109 4.935990 4.216283 0.000000 5 H 2.796602 4.445668 4.552329 0.964985 0.000000 6 N 6.828187 5.198704 5.434941 4.154621 4.670568 7 N 6.488221 5.219443 3.467845 4.010946 4.630961 8 N 5.308881 5.312050 3.615354 2.865714 3.618742 9 N 2.597881 7.648352 4.716751 4.190186 4.250629 10 N 9.321452 14.613871 11.547622 11.682372 11.604958 11 C 7.240079 5.125131 4.666935 4.576388 5.107715 12 C 5.576322 5.288099 4.849022 3.003233 3.661429 13 C 4.253505 5.770113 2.963209 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456415 2.517162 16 C 5.036910 2.343036 3.624140 2.777663 2.478677 17 C 6.325407 1.348315 4.080485 4.160329 3.809234 18 C 7.057929 2.369734 3.619763 5.046017 4.812080 19 C 6.720906 3.625834 2.370046 4.883942 4.843796 20 C 5.538651 4.057827 1.375837 3.754862 3.871383 21 C 2.803070 5.814514 2.846100 2.389759 2.693052 22 C 1.766830 6.665677 4.154558 2.853096 2.980785 23 C 1.678652 8.406932 6.564646 4.410238 4.357929 24 C 2.556950 8.548086 6.033691 4.880513 4.865577 25 C 3.983415 9.773867 7.039626 6.336657 6.296867 26 C 4.664210 10.840429 8.388166 7.274277 7.200634 27 C 6.039632 12.015775 9.403311 8.611848 8.530077 28 C 6.743859 12.227413 9.261410 9.103684 9.038989 29 C 6.300772 11.299135 8.063901 8.381266 8.344991 30 C 4.997099 10.044862 6.861765 7.002001 6.982316 31 C 8.165960 13.535714 10.506214 10.526638 10.454158 32 H 8.272191 5.374260 5.218168 5.589221 6.056387 33 H 5.035112 5.671472 5.464562 2.681558 3.335049 34 H 4.747761 2.553789 4.517452 2.435114 1.977297 35 H 8.051161 2.577818 4.533557 6.083586 5.787308 36 H 3.748382 6.101557 2.181021 3.367649 3.650545 37 H 2.409574 9.176760 7.628674 5.180607 5.083743 38 H 4.371181 10.867813 8.766476 7.112874 7.025204 39 H 6.721670 12.865337 10.424417 9.389952 9.291687 40 H 7.134288 11.659290 8.201127 9.013817 8.989832 41 H 4.953063 9.381328 5.927256 6.577710 6.589952 42 H 4.888585 6.214925 2.329398 3.293134 4.058866 43 H 3.913122 6.636841 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875834 6.020313 0.000000 10 N 15.524319 14.281845 13.510649 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439267 12 C 1.317630 2.204902 1.344114 6.787244 14.317782 13 C 3.585136 2.425478 1.438969 4.675071 12.100162 14 C 4.258154 3.348892 2.454910 3.765855 11.340366 15 C 4.257922 3.188212 2.854520 4.632710 12.028710 16 C 4.137484 3.714836 3.436531 5.573319 12.890407 17 C 4.755071 4.278882 4.389134 6.613781 13.684406 18 C 5.455487 4.463165 4.868738 6.853716 13.663351 19 C 5.522122 4.013402 4.463166 6.145718 12.893096 20 C 4.933896 3.323477 3.465961 5.035399 12.093569 21 C 5.697712 4.543497 3.748199 2.371040 9.902660 22 C 6.698342 5.793430 4.841200 1.339901 8.877942 23 C 8.460969 7.939848 6.815463 2.298286 7.751773 24 C 8.848852 7.973026 6.998012 1.333935 6.838069 25 C 10.268569 9.273354 8.358854 2.431347 5.370643 26 C 11.278227 10.444100 9.445869 3.705409 4.818492 27 C 12.592084 11.658882 10.709640 4.844330 3.498967 28 C 12.980661 11.829214 11.002578 5.044321 2.586962 29 C 12.120733 10.815117 10.091101 4.204593 3.500717 30 C 10.752895 9.498497 8.742677 2.823516 4.818594 31 C 14.382865 13.176737 12.383033 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319025 33 H 2.146349 3.226702 2.126272 6.608447 14.054736 34 H 3.985876 4.118542 3.586463 5.779734 13.116572 35 H 6.248686 5.346471 5.866329 7.783440 14.346364 36 H 6.180527 4.671347 4.143476 2.546296 9.701382 37 H 9.195216 8.844831 7.665091 3.329981 7.685824 38 H 11.138327 10.512049 9.422639 4.060436 5.615745 39 H 13.397725 12.566285 11.566925 5.803695 3.480211 40 H 12.605601 11.151714 10.537414 4.841585 3.482304 41 H 10.143561 8.745273 8.097744 2.462346 5.634735 42 H 4.201943 2.490037 2.046606 4.752534 11.943409 43 H 4.000447 3.234308 2.078055 4.620980 11.884105 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079625 3.709678 3.553073 2.555290 1.394158 17 C 4.482111 4.662137 4.680225 3.817509 2.385234 18 C 4.844909 5.426229 5.061012 4.342827 2.786690 19 C 4.733428 5.329188 4.408454 3.852408 2.428218 20 C 4.276054 4.462060 3.140034 2.574979 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422949 22 C 6.772682 5.508237 3.569795 2.556672 3.604888 23 C 8.793829 7.197694 5.618534 4.709742 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327917 9.040836 6.996533 6.141263 7.016348 26 C 11.447896 10.017789 8.108748 7.268900 8.217839 27 C 12.705762 11.337845 9.343877 8.526349 9.411800 28 C 12.950604 11.765079 9.605057 8.810099 9.565663 29 C 11.978151 10.952372 8.692648 7.912045 8.561590 30 C 10.639410 9.582393 7.353491 6.541968 7.234264 31 C 14.320061 13.172527 10.977106 10.203319 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280666 3.495653 3.790261 2.785854 2.174474 35 H 5.600320 6.361673 6.130053 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665304 37 H 9.633356 7.926174 6.525941 5.653248 6.782084 38 H 11.434781 9.860143 8.145816 7.311015 8.350769 39 H 13.580041 12.127107 10.219590 9.409448 10.338420 40 H 12.354896 11.483834 9.146819 8.406743 8.935238 41 H 9.921553 9.028732 6.722780 5.934724 6.503989 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807615 2.396053 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547502 4.675428 4.972216 4.267803 2.988247 22 C 4.490478 5.660482 6.077443 5.482469 4.278970 23 C 6.425013 7.621327 8.215989 7.780278 6.638338 24 C 6.538240 7.625966 7.990112 7.385086 6.286144 25 C 7.842076 8.841954 9.087638 8.420186 7.400002 26 C 8.953586 9.990826 10.330792 9.733757 8.704098 27 C 10.177516 11.152523 11.402537 10.760315 9.787860 28 C 10.418484 11.292342 11.372653 10.634974 9.745446 29 C 9.486959 10.295871 10.261419 9.451606 8.605314 30 C 8.164786 9.030049 9.062631 8.272138 7.356789 31 C 11.776938 12.603322 12.623058 11.864945 11.028465 32 H 4.726008 4.843613 5.036865 5.002028 4.807881 33 H 4.037813 5.143532 6.065941 6.025683 5.069602 34 H 1.079244 2.126408 3.392106 3.885351 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946844 4.854604 4.842168 3.898857 2.685429 37 H 7.280775 8.484292 9.157301 8.791684 7.663712 38 H 8.990062 10.095594 10.573046 10.066124 8.992892 39 H 11.052556 12.052052 12.362607 11.763466 10.779400 40 H 9.905837 10.617307 10.443659 9.568353 8.814505 41 H 7.506148 8.302347 8.221487 7.356851 6.481784 42 H 4.061855 5.006590 5.091708 4.186041 2.942892 43 H 4.396332 5.620232 6.098942 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402318 0.000000 25 C 4.793444 3.598253 2.550641 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455451 5.537162 4.959646 3.745867 2.413962 30 C 5.092581 4.156679 3.787960 2.470975 1.398072 31 C 8.773635 7.727965 6.606565 5.679132 4.211694 32 H 6.500883 7.732943 9.813659 9.941024 11.273569 33 H 4.635368 5.296000 6.678930 7.273646 8.722778 34 H 3.876851 4.596235 6.235716 6.578187 7.945106 35 H 6.007706 7.073555 9.162070 8.905091 9.943362 36 H 1.080683 2.083643 4.443440 3.855858 4.912989 37 H 4.820873 3.474500 1.077406 2.231317 2.933234 38 H 6.185406 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856769 5.044734 4.638771 3.393406 40 H 6.936321 6.178094 5.901971 4.611066 3.394607 41 H 4.464966 3.769815 4.060373 2.659517 2.142376 42 H 2.685540 3.869245 6.057968 5.875230 7.070112 43 H 2.815469 3.532841 5.242865 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446599 3.707840 32 H 12.427261 13.666023 13.857765 12.839115 11.517036 33 H 9.586796 10.937113 11.481713 10.778551 9.407328 34 H 8.941328 10.219995 10.600918 9.782780 8.441383 35 H 11.182588 12.209924 12.128397 11.000770 9.855340 36 H 6.235417 7.305456 7.293829 6.206007 4.909342 37 H 2.874765 4.205057 5.250332 5.291330 4.305453 38 H 1.080171 2.124141 3.375694 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401312 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266109 9.415771 9.528859 8.517144 7.231926 43 H 7.762888 9.016753 9.382274 8.580210 7.254639 31 32 33 34 35 31 C 0.000000 32 H 15.211251 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985860 5.007187 3.573413 0.000000 35 H 13.336384 5.625359 7.022930 4.249140 0.000000 36 H 8.609979 6.650589 5.403068 4.510843 5.826379 37 H 6.580424 10.670689 7.302295 6.982998 10.088266 38 H 4.567048 12.447908 9.324222 8.848920 11.452102 39 H 2.665268 14.561038 11.660778 11.026897 13.171059 40 H 2.667109 13.162239 11.397453 10.301386 11.126058 41 H 4.583271 10.751612 8.964019 7.896501 9.000829 42 H 10.851880 4.578636 3.826868 4.526047 6.125447 43 H 10.758297 5.144903 2.779511 4.438185 7.174880 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586537 2.202239 0.000000 39 H 8.302553 4.645497 2.446387 0.000000 40 H 6.530074 6.312918 4.945856 4.291918 0.000000 41 H 4.103255 4.787348 4.288244 4.944225 2.472482 42 H 2.671340 7.027069 8.431992 10.343416 8.858617 43 H 3.373229 6.062521 7.711328 9.831899 9.115291 41 42 43 41 H 0.000000 42 H 6.499087 0.000000 43 H 6.746347 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996126176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644183772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3287 3173. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3046 2901. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000968 -0.000000152 -0.000000382 2 9 -0.000001895 0.000002453 0.000000649 3 9 0.000000753 0.000000012 0.000000345 4 8 -0.000001511 0.000000071 -0.000000579 5 1 -0.000001611 0.000000599 -0.000000307 6 7 -0.000002436 -0.000000293 -0.000001230 7 7 -0.000000985 -0.000000508 -0.000000668 8 7 -0.000001335 -0.000000664 -0.000000970 9 7 0.000000681 -0.000000349 0.000000082 10 7 0.000003737 -0.000000712 0.000001109 11 6 -0.000001776 -0.000000305 -0.000000883 12 6 -0.000002117 -0.000000450 -0.000001041 13 6 -0.000000707 -0.000000794 -0.000000684 14 6 -0.000000827 0.000000008 -0.000000252 15 6 -0.000000537 0.000000508 0.000000231 16 6 -0.000001268 0.000001305 0.000000208 17 6 -0.000001207 0.000001853 0.000000655 18 6 -0.000000585 0.000001656 0.000000802 19 6 0.000000237 0.000001851 0.000000851 20 6 0.000000136 0.000000421 0.000000482 21 6 -0.000000041 -0.000000167 0.000000009 22 6 -0.000000012 -0.000000162 -0.000000224 23 6 -0.000000322 -0.000000399 -0.000000488 24 6 0.000000509 -0.000000241 -0.000000043 25 6 0.000001182 -0.000000423 0.000000200 26 6 0.000001011 -0.000000570 0.000000141 27 6 0.000001649 -0.000000465 0.000000348 28 6 0.000002510 -0.000000595 0.000000696 29 6 0.000002650 -0.000000541 0.000000938 30 6 0.000001995 -0.000000351 0.000000608 31 6 0.000003227 -0.000000746 0.000000666 32 1 -0.000001764 -0.000000162 -0.000000817 33 1 -0.000002489 -0.000000565 -0.000001339 34 1 -0.000001906 0.000001319 -0.000000005 35 1 -0.000000436 0.000002465 0.000001217 36 1 0.000000614 -0.000000240 0.000000146 37 1 -0.000000627 -0.000000374 -0.000000489 38 1 0.000000396 -0.000000611 -0.000000194 39 1 0.000001568 -0.000000729 0.000000175 40 1 0.000003314 -0.000000442 0.000001064 41 1 0.000002131 -0.000000284 0.000000682 42 1 -0.000000077 -0.000000991 -0.000000612 43 1 -0.000000861 -0.000001237 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000057 Search for a local minimum. Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 106 DE= 3.32D-11 DEPred=-2.21D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00125 0.00356 0.00521 0.00621 0.00924 Eigenvalues --- 0.01164 0.01329 0.01514 0.01625 0.01842 Eigenvalues --- 0.01853 0.01893 0.01972 0.02096 0.02118 Eigenvalues --- 0.02128 0.02146 0.02183 0.02188 0.02215 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02295 Eigenvalues --- 0.02353 0.02458 0.02488 0.02502 0.02552 Eigenvalues --- 0.02731 0.03683 0.04777 0.05437 0.05502 Eigenvalues --- 0.05814 0.06339 0.06454 0.07270 0.07360 Eigenvalues --- 0.07909 0.08351 0.09103 0.11657 0.12705 Eigenvalues --- 0.14098 0.15709 0.15834 0.15978 0.15995 Eigenvalues --- 0.16004 0.16008 0.16025 0.16054 0.16108 Eigenvalues --- 0.16130 0.16892 0.20020 0.21875 0.22150 Eigenvalues --- 0.22972 0.22985 0.23485 0.23641 0.23762 Eigenvalues --- 0.23912 0.24269 0.24539 0.24896 0.24994 Eigenvalues --- 0.25074 0.25593 0.25884 0.26375 0.27094 Eigenvalues --- 0.28479 0.29640 0.33007 0.33769 0.34712 Eigenvalues --- 0.34950 0.35388 0.35525 0.35755 0.35864 Eigenvalues --- 0.35879 0.35921 0.35961 0.36127 0.36339 Eigenvalues --- 0.36412 0.36453 0.36641 0.37900 0.40652 Eigenvalues --- 0.41354 0.41549 0.42295 0.42951 0.43203 Eigenvalues --- 0.43775 0.45049 0.45796 0.46290 0.46447 Eigenvalues --- 0.47034 0.47175 0.47442 0.47987 0.49559 Eigenvalues --- 0.50820 0.52363 0.52530 0.53070 0.53499 Eigenvalues --- 0.53996 0.54771 0.55561 0.57186 0.57364 Eigenvalues --- 0.60685 0.67056 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.98558811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24615734D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58004 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78501 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00001 0.00001 3.13704 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 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0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95895 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01982 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 -0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 -0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 -0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08642 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 -0.00000 0.00000 -0.00000 -0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13230 -0.00000 0.00000 -0.00001 -0.00001 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00075 D79 -3.08647 -0.00000 0.00000 -0.00008 -0.00008 -3.08656 D80 0.05616 -0.00000 0.00000 -0.00008 -0.00008 0.05608 D81 0.06572 -0.00000 0.00000 -0.00009 -0.00009 0.06563 D82 -3.07483 -0.00000 0.00000 -0.00009 -0.00009 -3.07491 D83 -3.13838 -0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00001 -0.00001 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13474 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00001 0.00001 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.153454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234311 5.342315 7.762461 2 9 0 -0.198556 7.362732 1.421513 3 9 0 2.998676 10.100566 4.847679 4 8 0 2.761372 5.897942 5.089918 5 1 0 1.817866 5.707474 5.021254 6 7 0 4.873587 6.227603 1.527512 7 7 0 4.819742 8.234205 2.561548 8 7 0 4.705050 7.231199 3.459931 9 7 0 1.903802 7.715300 8.766796 10 7 0 -0.137031 9.173427 15.922658 11 6 0 4.921952 7.579995 1.423054 12 6 0 4.727335 6.046989 2.824485 13 6 0 4.442724 7.513029 4.846434 14 6 0 2.948307 7.290983 5.173660 15 6 0 2.060756 8.056268 4.149315 16 6 0 1.277398 7.345451 3.241150 17 6 0 0.552536 8.055211 2.301449 18 6 0 0.533895 9.447123 2.278525 19 6 0 1.343413 10.150880 3.152187 20 6 0 2.099709 9.442018 4.040770 21 6 0 2.594256 7.819434 6.500906 22 6 0 2.235037 7.103526 7.621655 23 6 0 1.793069 5.501511 9.374241 24 6 0 1.660241 6.846265 9.749059 25 6 0 1.277559 7.323457 11.083200 26 6 0 1.080121 6.438970 12.146530 27 6 0 0.716204 6.910693 13.393865 28 6 0 0.545613 8.283466 13.591491 29 6 0 0.742749 9.176970 12.534297 30 6 0 1.106085 8.695203 11.291804 31 6 0 0.168953 8.774645 14.878382 32 1 0 5.042433 8.095791 0.484967 33 1 0 4.637793 5.109146 3.344176 34 1 0 1.259828 6.266838 3.208682 35 1 0 -0.156511 9.934260 1.596482 36 1 0 2.603937 8.893407 6.620754 37 1 0 1.641152 4.627629 9.985842 38 1 0 1.212555 5.375369 12.012421 39 1 0 0.565040 6.224198 14.213560 40 1 0 0.610038 10.237116 12.692040 41 1 0 1.260133 9.375417 10.467626 42 1 0 4.721540 8.543490 5.030350 43 1 0 5.030332 6.848493 5.476373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632154 5.427397 0.000000 4 O 2.780108 4.935989 4.216283 0.000000 5 H 2.796602 4.445669 4.552328 0.964985 0.000000 6 N 6.828184 5.198691 5.434946 4.154620 4.670567 7 N 6.488218 5.219431 3.467849 4.010943 4.630959 8 N 5.308879 5.312043 3.615359 2.865714 3.618742 9 N 2.597880 7.648360 4.716749 4.190185 4.250628 10 N 9.321453 14.613884 11.547615 11.682371 11.604959 11 C 7.240076 5.125115 4.666940 4.576385 5.107712 12 C 5.576320 5.288091 4.849027 3.003234 3.661430 13 C 4.253504 5.770109 2.963212 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777662 2.478677 17 C 6.325411 1.348316 4.080485 4.160328 3.809234 18 C 7.057932 2.369734 3.619763 5.046015 4.812080 19 C 6.720909 3.625835 2.370046 4.883943 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814518 2.846098 2.389759 2.693052 22 C 1.766830 6.665683 4.154556 2.853095 2.980785 23 C 1.678652 8.406938 6.564645 4.410237 4.357928 24 C 2.556950 8.548093 6.033689 4.880512 4.865576 25 C 3.983416 9.773876 7.039624 6.336657 6.296866 26 C 4.664211 10.840404 8.388168 7.274276 7.200619 27 C 6.039633 12.015754 9.403311 8.611847 8.530065 28 C 6.743861 12.227425 9.261405 9.103684 9.038989 29 C 6.300774 11.299181 8.063891 8.381267 8.345004 30 C 4.997100 10.044910 6.861755 7.002002 6.982331 31 C 8.165962 13.535727 10.506208 10.526637 10.454159 32 H 8.272188 5.374241 5.218172 5.589218 6.056384 33 H 5.035110 5.671469 5.464567 2.681561 3.335052 34 H 4.747763 2.553790 4.517452 2.435112 1.977299 35 H 8.051166 2.577817 4.533557 6.083585 5.787309 36 H 3.748382 6.101561 2.181019 3.367648 3.650544 37 H 2.409572 9.176767 7.628672 5.180604 5.083742 38 H 4.371183 10.867759 8.766484 7.112873 7.025177 39 H 6.721671 12.865295 10.424420 9.389950 9.291667 40 H 7.134289 11.659361 8.201112 9.013818 8.989853 41 H 4.953064 9.381410 5.927240 6.577712 6.589980 42 H 4.888584 6.214921 2.329402 3.293134 4.058865 43 H 3.913120 6.636837 3.885726 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875833 6.020312 0.000000 10 N 15.524316 14.281841 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439263 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258154 3.348890 2.454910 3.765855 11.340364 15 C 4.257920 3.188208 2.854519 4.632712 12.028712 16 C 4.137476 3.714827 3.436526 5.573324 12.890413 17 C 4.755062 4.278871 4.389128 6.613787 13.684416 18 C 5.455479 4.463155 4.868734 6.853723 13.663361 19 C 5.522119 4.013398 4.463165 6.145724 12.893101 20 C 4.933896 3.323475 3.465962 5.035401 12.093569 21 C 5.697712 4.543497 3.748199 2.371040 9.902658 22 C 6.698340 5.793429 4.841199 1.339901 8.877942 23 C 8.460966 7.939846 6.815461 2.298285 7.751775 24 C 8.848851 7.973025 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278235 10.444114 9.445884 3.705411 4.818491 27 C 12.592091 11.658893 10.709652 4.844331 3.498967 28 C 12.980659 11.829211 11.002576 5.044320 2.586962 29 C 12.120722 10.815100 10.091083 4.204590 3.500717 30 C 10.752883 9.498480 8.742658 2.823512 4.818594 31 C 14.382862 13.176734 12.383029 6.440760 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319021 33 H 2.146349 3.226702 2.126272 6.608446 14.054733 34 H 3.985866 4.118532 3.586457 5.779739 13.116579 35 H 6.248676 5.346460 5.866324 7.783449 14.346378 36 H 6.180528 4.671347 4.143477 2.546296 9.701378 37 H 9.195210 8.844827 7.665087 3.329981 7.685831 38 H 11.138347 10.512076 9.422670 4.060441 5.615744 39 H 13.397738 12.566304 11.566947 5.803697 3.480211 40 H 12.605583 11.151687 10.537385 4.841582 3.482304 41 H 10.143540 8.745241 8.097710 2.462340 5.634735 42 H 4.201943 2.490037 2.046606 4.752534 11.943404 43 H 4.000447 3.234309 2.078055 4.620978 11.884100 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248041 3.198607 1.545853 0.000000 15 C 3.980676 3.592078 2.540641 1.556500 0.000000 16 C 4.079615 3.709673 3.553070 2.555289 1.394158 17 C 4.482098 4.662131 4.680221 3.817508 2.385234 18 C 4.844898 5.426225 5.061010 4.342826 2.786689 19 C 4.733423 5.329188 4.408453 3.852409 2.428219 20 C 4.276052 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605178 2.499599 1.471800 2.422951 22 C 6.772680 5.508236 3.569793 2.556672 3.604890 23 C 8.793826 7.197692 5.618533 4.709741 5.822224 24 C 8.972150 7.615487 5.676488 4.774009 5.742965 25 C 10.327915 9.040835 6.996532 6.141263 7.016350 26 C 11.447906 10.017801 8.108767 7.268903 8.217831 27 C 12.705770 11.337855 9.343893 8.526351 9.411793 28 C 12.950601 11.765078 9.605054 8.810098 9.565665 29 C 11.978138 10.952358 8.692626 7.912041 8.561602 30 C 10.639396 9.582378 7.353467 6.541964 7.234277 31 C 14.320058 13.172524 10.977103 10.203317 10.918235 32 H 1.077297 3.125735 4.440907 5.197781 4.724342 33 H 3.142698 1.075940 2.841387 3.310859 3.996861 34 H 4.280655 3.495647 3.790257 2.785853 2.174474 35 H 5.600306 6.361668 6.130050 5.424299 3.867827 36 H 5.840747 5.198324 2.904271 2.186420 2.665306 37 H 9.633351 7.926168 6.525937 5.653247 6.782085 38 H 11.434802 9.860168 8.145855 7.311023 8.350754 39 H 13.580056 12.127124 10.219617 9.409451 10.338407 40 H 12.354875 11.483812 9.146784 8.406737 8.935257 41 H 9.921529 9.028706 6.722736 5.934717 6.504014 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120223 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396053 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675431 4.972219 4.267806 2.988248 22 C 4.490482 5.660487 6.077448 5.482472 4.278972 23 C 6.425017 7.621332 8.215994 7.780282 6.638339 24 C 6.538244 7.625972 7.990118 7.385091 6.286146 25 C 7.842081 8.841961 9.087645 8.420191 7.400004 26 C 8.953570 9.990806 10.330773 9.733746 8.704092 27 C 10.177504 11.152507 11.402522 10.760305 9.787854 28 C 10.418491 11.292351 11.372662 10.634979 9.745447 29 C 9.486985 10.295907 10.261455 9.451628 8.605323 30 C 8.164815 9.030088 9.062670 8.272163 7.356800 31 C 11.776945 12.603332 12.623067 11.864949 11.028465 32 H 4.725996 4.843597 5.036851 5.002021 4.807878 33 H 4.037812 5.143530 6.065941 6.025686 5.069605 34 H 1.079244 2.126408 3.392106 3.885352 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946847 4.854608 4.842172 3.898860 2.685431 37 H 7.280779 8.484298 9.157308 8.791689 7.663713 38 H 8.990029 10.095551 10.573008 10.066100 8.992880 39 H 11.052531 12.052019 12.362576 11.763446 10.779389 40 H 9.905878 10.617363 10.443715 9.568388 8.814520 41 H 7.506199 8.302415 8.221554 7.356896 6.481806 42 H 4.061852 5.006586 5.091705 4.186041 2.942893 43 H 4.396329 5.620229 6.098939 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598254 2.550643 1.467682 0.000000 26 C 6.005943 4.716986 3.012094 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765630 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455446 5.537160 4.959650 3.745868 2.413962 30 C 5.092575 4.156677 3.787963 2.470975 1.398072 31 C 8.773633 7.727964 6.606568 5.679133 4.211694 32 H 6.500882 7.732941 9.813656 9.941023 11.273567 33 H 4.635369 5.296000 6.678929 7.273646 8.722777 34 H 3.876853 4.596238 6.235719 6.578191 7.945111 35 H 6.007710 7.073561 9.162077 8.905100 9.943373 36 H 1.080683 2.083643 4.443440 3.855859 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933238 38 H 6.185414 4.828128 2.704238 2.736196 2.159334 39 H 8.133113 6.856772 5.044734 4.638772 3.393406 40 H 6.936313 6.178091 5.901975 4.611066 3.394607 41 H 4.464956 3.769811 4.060377 2.659517 2.142376 42 H 2.685540 3.869245 6.057967 5.875231 7.070112 43 H 2.815468 3.532839 5.242863 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427269 13.666029 13.857762 12.839103 11.517024 33 H 9.586808 10.937124 11.481712 10.778538 9.407313 34 H 8.941311 10.219981 10.600925 9.782807 8.441412 35 H 11.182568 12.209907 12.128410 11.000815 9.855388 36 H 6.235422 7.305459 7.293827 6.205999 4.909333 37 H 2.874767 4.205060 5.250339 5.291338 4.305461 38 H 1.080171 2.124140 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266133 9.415791 9.528857 8.517117 7.231897 43 H 7.762916 9.016776 9.382270 8.580178 7.254604 31 32 33 34 35 31 C 0.000000 32 H 15.211247 0.000000 33 H 12.901330 4.154378 0.000000 34 H 11.985867 5.007175 3.573410 0.000000 35 H 13.336397 5.625341 7.022928 4.249140 0.000000 36 H 8.609976 6.650589 5.403070 4.510845 5.826384 37 H 6.580431 10.670683 7.302290 6.983001 10.088275 38 H 4.567047 12.447926 9.324248 8.848885 11.452057 39 H 2.665268 14.561050 11.660796 11.026871 13.171023 40 H 2.667109 13.162219 11.397431 10.301427 11.126127 41 H 4.583271 10.751591 8.963994 7.896551 9.000910 42 H 10.851876 4.578636 3.826868 4.526043 6.125444 43 H 10.758292 5.144904 2.779511 4.438181 7.174877 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586548 2.202234 0.000000 39 H 8.302559 4.645498 2.446385 0.000000 40 H 6.530061 6.312927 4.945856 4.291917 0.000000 41 H 4.103239 4.787356 4.288244 4.944224 2.472482 42 H 2.671341 7.027066 8.432039 10.343450 8.858572 43 H 3.373229 6.062515 7.711384 9.831938 9.115240 41 42 43 41 H 0.000000 42 H 6.499031 0.000000 43 H 6.746284 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355089 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997390207 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645447712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000073 -0.000041 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2125 387. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000961 -0.000000182 -0.000000476 2 9 -0.000001848 0.000002503 0.000000674 3 9 0.000000714 -0.000000048 0.000000294 4 8 -0.000001438 0.000000019 -0.000000561 5 1 -0.000001679 0.000000598 -0.000000317 6 7 -0.000002418 -0.000000285 -0.000001281 7 7 -0.000000996 -0.000000435 -0.000000669 8 7 -0.000001341 -0.000000709 -0.000001062 9 7 0.000000672 -0.000000234 0.000000054 10 7 0.000003770 -0.000000732 0.000001038 11 6 -0.000001782 -0.000000336 -0.000000832 12 6 -0.000002122 -0.000000443 -0.000000972 13 6 -0.000000761 -0.000000742 -0.000000610 14 6 -0.000000770 -0.000000050 -0.000000166 15 6 -0.000000581 0.000000572 0.000000191 16 6 -0.000001345 0.000001313 0.000000139 17 6 -0.000001195 0.000001894 0.000000690 18 6 -0.000000541 0.000001757 0.000000855 19 6 0.000000136 0.000001502 0.000000735 20 6 0.000000257 0.000000618 0.000000550 21 6 0.000000053 -0.000000197 -0.000000297 22 6 -0.000000008 -0.000000238 -0.000000035 23 6 -0.000000348 -0.000000411 -0.000000426 24 6 0.000000469 -0.000000298 0.000000061 25 6 0.000001217 -0.000000385 0.000000176 26 6 0.000001029 -0.000000584 0.000000105 27 6 0.000001715 -0.000000592 0.000000296 28 6 0.000002551 -0.000000635 0.000000588 29 6 0.000002642 -0.000000464 0.000000826 30 6 0.000002008 -0.000000396 0.000000547 31 6 0.000003090 -0.000000621 0.000001002 32 1 -0.000001763 -0.000000169 -0.000000817 33 1 -0.000002518 -0.000000588 -0.000001327 34 1 -0.000001933 0.000001309 -0.000000019 35 1 -0.000000427 0.000002467 0.000001259 36 1 0.000000623 -0.000000137 0.000000177 37 1 -0.000000657 -0.000000375 -0.000000475 38 1 0.000000432 -0.000000620 -0.000000205 39 1 0.000001581 -0.000000749 0.000000222 40 1 0.000003275 -0.000000403 0.000001073 41 1 0.000002089 -0.000000280 0.000000677 42 1 -0.000000063 -0.000000952 -0.000000598 43 1 -0.000000827 -0.000001262 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000041 Search for a local minimum. Step number 107 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 107 DE= -2.59D-11 DEPred=-2.15D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00111 0.00354 0.00530 0.00622 0.00940 Eigenvalues --- 0.01183 0.01331 0.01515 0.01624 0.01843 Eigenvalues --- 0.01871 0.01899 0.01977 0.02096 0.02119 Eigenvalues --- 0.02128 0.02148 0.02183 0.02189 0.02217 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02347 0.02450 0.02487 0.02503 0.02546 Eigenvalues --- 0.02736 0.03695 0.04780 0.05440 0.05513 Eigenvalues --- 0.05805 0.06365 0.06512 0.07284 0.07447 Eigenvalues --- 0.07924 0.08352 0.09101 0.11607 0.12702 Eigenvalues --- 0.14085 0.15744 0.15862 0.15978 0.15994 Eigenvalues --- 0.16004 0.16008 0.16027 0.16054 0.16116 Eigenvalues --- 0.16134 0.16900 0.20149 0.21856 0.22143 Eigenvalues --- 0.22975 0.22988 0.23458 0.23661 0.23787 Eigenvalues --- 0.23982 0.24301 0.24579 0.24893 0.24999 Eigenvalues --- 0.25116 0.25591 0.25885 0.26376 0.27091 Eigenvalues --- 0.28528 0.29649 0.33096 0.33971 0.34746 Eigenvalues --- 0.34942 0.35478 0.35584 0.35767 0.35866 Eigenvalues --- 0.35880 0.35921 0.35962 0.36130 0.36337 Eigenvalues --- 0.36418 0.36481 0.36665 0.38306 0.40703 Eigenvalues --- 0.41452 0.41562 0.42283 0.42939 0.43104 Eigenvalues --- 0.43748 0.45047 0.45805 0.46291 0.46422 Eigenvalues --- 0.47033 0.47177 0.47443 0.48031 0.49596 Eigenvalues --- 0.50743 0.52348 0.52529 0.53035 0.53439 Eigenvalues --- 0.54202 0.54793 0.55614 0.57106 0.57301 Eigenvalues --- 0.60715 0.67265 1.28847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.45360637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68079 0.31921 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 -0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 -0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 -0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 -0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 -0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 -0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08656 0.00000 0.00003 -0.00000 0.00003 -3.08653 D80 0.05608 0.00000 0.00003 0.00000 0.00003 0.05611 D81 0.06563 0.00000 0.00003 -0.00000 0.00003 0.06566 D82 -3.07491 0.00000 0.00003 -0.00000 0.00003 -3.07489 D83 -3.13838 0.00000 -0.00000 0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 -0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 -0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 -0.00000 0.00000 -3.14094 D93 3.13631 0.00000 -0.00000 0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 -0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 0.00000 0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.273871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342315 7.762459 2 9 0 -0.198560 7.362745 1.421513 3 9 0 2.998685 10.100562 4.847680 4 8 0 2.761366 5.897940 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873589 6.227599 1.527513 7 7 0 4.819750 8.234200 2.561551 8 7 0 4.705050 7.231194 3.459932 9 7 0 1.903801 7.715300 8.766795 10 7 0 -0.137027 9.173426 15.922659 11 6 0 4.921961 7.579991 1.423056 12 6 0 4.727332 6.046984 2.824485 13 6 0 4.442723 7.513022 4.846435 14 6 0 2.948306 7.290980 5.173660 15 6 0 2.060757 8.056269 4.149315 16 6 0 1.277396 7.345456 3.241149 17 6 0 0.552535 8.055220 2.301450 18 6 0 0.533898 9.447132 2.278528 19 6 0 1.343420 10.150886 3.152191 20 6 0 2.099715 9.442019 4.040771 21 6 0 2.594256 7.819432 6.500905 22 6 0 2.235034 7.103525 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083199 26 6 0 1.080148 6.438972 12.146536 27 6 0 0.716232 6.910695 13.393871 28 6 0 0.545615 8.283466 13.591491 29 6 0 0.742722 9.176968 12.534290 30 6 0 1.106058 8.695201 11.291796 31 6 0 0.168956 8.774645 14.878382 32 1 0 5.042448 8.095787 0.484971 33 1 0 4.637784 5.109141 3.344175 34 1 0 1.259821 6.266844 3.208680 35 1 0 -0.156508 9.934273 1.596488 36 1 0 2.603941 8.893405 6.620753 37 1 0 1.641137 4.627630 9.985840 38 1 0 1.212605 5.375374 12.012431 39 1 0 0.565091 6.224202 14.213572 40 1 0 0.609991 10.237112 12.692028 41 1 0 1.260084 9.375414 10.467613 42 1 0 4.721542 8.543483 5.030353 43 1 0 5.030329 6.848484 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434945 4.154621 4.670568 7 N 6.488219 5.219440 3.467848 4.010946 4.630961 8 N 5.308879 5.312047 3.615356 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250630 10 N 9.321452 14.613883 11.547616 11.682372 11.604961 11 C 7.240078 5.125127 4.666939 4.576388 5.107715 12 C 5.576321 5.288096 4.849025 3.003234 3.661430 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980786 23 C 1.678652 8.406937 6.564643 4.410237 4.357930 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983416 9.773875 7.039623 6.336657 6.296868 26 C 4.664210 10.840413 8.388165 7.274276 7.200625 27 C 6.039632 12.015763 9.403309 8.611847 8.530071 28 C 6.743860 12.227423 9.261405 9.103684 9.038991 29 C 6.300773 11.299169 8.063893 8.381267 8.345002 30 C 4.997100 10.044897 6.861757 7.002002 6.982329 31 C 8.165961 13.535726 10.506208 10.526638 10.454161 32 H 8.272190 5.374255 5.218172 5.589221 6.056387 33 H 5.035110 5.671470 5.464564 2.681559 3.335050 34 H 4.747764 2.553789 4.517452 2.435113 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181018 3.367648 3.650545 37 H 2.409573 9.176766 7.628670 5.180605 5.083744 38 H 4.371181 10.867777 8.766479 7.112872 7.025187 39 H 6.721670 12.865310 10.424417 9.389950 9.291675 40 H 7.134289 11.659341 8.201116 9.013819 8.989849 41 H 4.953064 9.381386 5.927244 6.577712 6.589974 42 H 4.888584 6.214923 2.329400 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524316 14.281841 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854519 4.632712 12.028712 16 C 4.137482 3.714834 3.436529 5.573324 12.890414 17 C 4.755070 4.278879 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868737 6.853720 13.663358 19 C 5.522124 4.013404 4.463168 6.145721 12.893099 20 C 4.933898 3.323479 3.465962 5.035400 12.093569 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460968 7.939846 6.815461 2.298286 7.751774 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278232 10.444108 9.445877 3.705410 4.818492 27 C 12.592088 11.658888 10.709646 4.844331 3.498967 28 C 12.980659 11.829211 11.002575 5.044320 2.586962 29 C 12.120725 10.815104 10.091087 4.204592 3.500717 30 C 10.752887 9.498485 8.742663 2.823514 4.818594 31 C 14.382863 13.176733 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985873 4.118538 3.586460 5.779739 13.116580 35 H 6.248685 5.346469 5.866328 7.783445 14.346373 36 H 6.180528 4.671347 4.143476 2.546296 9.701379 37 H 9.195213 8.844828 7.665088 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615745 39 H 13.397733 12.566296 11.566938 5.803697 3.480211 40 H 12.605588 11.151694 10.537392 4.841583 3.482304 41 H 10.143547 8.745251 8.097719 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943402 43 H 4.000446 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079622 3.709676 3.553072 2.555289 1.394158 17 C 4.482109 4.662135 4.680223 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197692 5.618532 4.709741 5.822223 24 C 8.972150 7.615486 5.676486 4.774008 5.742964 25 C 10.327915 9.040834 6.996530 6.141263 7.016349 26 C 11.447902 10.017796 8.108758 7.268902 8.217833 27 C 12.705767 11.337850 9.343885 8.526350 9.411796 28 C 12.950601 11.765077 9.605053 8.810098 9.565666 29 C 11.978142 10.952362 8.692631 7.912043 8.561599 30 C 10.639400 9.582382 7.353473 6.541965 7.234274 31 C 14.320058 13.172524 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633353 7.926170 6.525937 5.653247 6.782085 38 H 11.434794 9.860159 8.145840 7.311019 8.350758 39 H 13.580050 12.127117 10.219605 9.409449 10.338412 40 H 12.354882 11.483818 9.146793 8.406739 8.935253 41 H 9.921537 9.028713 6.722748 5.934720 6.504007 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425016 7.621330 8.215992 7.780279 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286144 25 C 7.842081 8.841959 9.087642 8.420189 7.400003 26 C 8.953577 9.990813 10.330778 9.733748 8.704093 27 C 10.177509 11.152513 11.402526 10.760307 9.787855 28 C 10.418491 11.292350 11.372659 10.634977 9.745446 29 C 9.486979 10.295897 10.261444 9.451621 8.605321 30 C 8.164808 9.030077 9.062658 8.272154 7.356797 31 C 11.776945 12.603330 12.623064 11.864947 11.028465 32 H 4.726006 4.843610 5.036864 5.002030 4.807883 33 H 4.037812 5.143531 6.065941 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791686 7.663712 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052541 12.052030 12.362585 11.763451 10.779392 40 H 9.905868 10.617347 10.443698 9.568377 8.814516 41 H 7.506185 8.302395 8.221533 7.356882 6.481799 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396330 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.295998 6.678928 7.273645 8.722776 34 H 3.876854 4.596239 6.235719 6.578192 7.945112 35 H 6.007708 7.073558 9.162074 8.905096 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185410 4.828125 2.704237 2.736195 2.159334 39 H 8.133111 6.856771 5.044733 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869243 6.057966 5.875228 7.070109 43 H 2.815468 3.532838 5.242862 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427266 13.666027 13.857763 12.839107 11.517028 33 H 9.586802 10.937118 11.481710 10.778540 9.407316 34 H 8.941319 10.219988 10.600926 9.782802 8.441406 35 H 11.182573 12.209912 12.128406 11.000801 9.855372 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291335 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415781 9.528854 8.517123 7.231903 43 H 7.762904 9.016765 9.382268 8.580185 7.254612 31 32 33 34 35 31 C 0.000000 32 H 15.211248 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985868 5.007184 3.573411 0.000000 35 H 13.336393 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510846 5.826381 37 H 6.580428 10.670686 7.302291 6.983002 10.088271 38 H 4.567048 12.447919 9.324237 8.848898 11.452070 39 H 2.665268 14.561045 11.660788 11.026882 13.171034 40 H 2.667109 13.162226 11.397437 10.301417 11.126106 41 H 4.583271 10.751599 8.964001 7.896539 9.000884 42 H 10.851874 4.578636 3.826868 4.526045 6.125446 43 H 10.758290 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202234 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027065 8.432021 10.343436 8.858583 43 H 3.373228 6.062515 7.711363 9.831923 9.115254 41 42 43 41 H 0.000000 42 H 6.499046 0.000000 43 H 6.746302 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996023292 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644080882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000024 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3016 2923. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000238 -0.000000521 2 9 -0.000001861 0.000002498 0.000000710 3 9 0.000000682 -0.000000026 0.000000249 4 8 -0.000001504 0.000000052 -0.000000565 5 1 -0.000001629 0.000000607 -0.000000306 6 7 -0.000002459 -0.000000302 -0.000001139 7 7 -0.000001032 -0.000000483 -0.000000696 8 7 -0.000001298 -0.000000633 -0.000000866 9 7 0.000000660 -0.000000258 0.000000107 10 7 0.000003720 -0.000000710 0.000001106 11 6 -0.000001751 -0.000000313 -0.000000891 12 6 -0.000002134 -0.000000505 -0.000001191 13 6 -0.000000683 -0.000000778 -0.000000769 14 6 -0.000000698 -0.000000066 -0.000000238 15 6 -0.000000597 0.000000733 0.000000142 16 6 -0.000001309 0.000001243 0.000000230 17 6 -0.000001269 0.000001875 0.000000554 18 6 -0.000000448 0.000001956 0.000000934 19 6 0.000000213 0.000001231 0.000000833 20 6 0.000000130 0.000000720 0.000000453 21 6 -0.000000008 -0.000000152 -0.000000091 22 6 -0.000000039 -0.000000186 -0.000000131 23 6 -0.000000346 -0.000000324 -0.000000337 24 6 0.000000494 -0.000000373 -0.000000001 25 6 0.000001182 -0.000000435 0.000000217 26 6 0.000001029 -0.000000568 0.000000111 27 6 0.000001683 -0.000000599 0.000000313 28 6 0.000002489 -0.000000558 0.000000714 29 6 0.000002654 -0.000000485 0.000000830 30 6 0.000001997 -0.000000366 0.000000592 31 6 0.000003215 -0.000000702 0.000000792 32 1 -0.000001768 -0.000000160 -0.000000801 33 1 -0.000002489 -0.000000570 -0.000001328 34 1 -0.000001899 0.000001289 -0.000000007 35 1 -0.000000404 0.000002429 0.000001255 36 1 0.000000623 -0.000000179 0.000000140 37 1 -0.000000643 -0.000000388 -0.000000486 38 1 0.000000413 -0.000000598 -0.000000184 39 1 0.000001576 -0.000000732 0.000000199 40 1 0.000003291 -0.000000425 0.000001068 41 1 0.000002111 -0.000000288 0.000000675 42 1 -0.000000078 -0.000000982 -0.000000601 43 1 -0.000000862 -0.000001250 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003720 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000013 Search for a local minimum. Step number 108 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 108 DE= 3.05D-11 DEPred=-5.27D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00111 0.00358 0.00523 0.00621 0.00930 Eigenvalues --- 0.01171 0.01330 0.01517 0.01625 0.01843 Eigenvalues --- 0.01873 0.01903 0.01977 0.02097 0.02119 Eigenvalues --- 0.02128 0.02148 0.02183 0.02188 0.02218 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02351 0.02457 0.02488 0.02503 0.02560 Eigenvalues --- 0.02733 0.03717 0.04823 0.05444 0.05508 Eigenvalues --- 0.05822 0.06343 0.06468 0.07350 0.07436 Eigenvalues --- 0.07911 0.08352 0.09107 0.11539 0.12704 Eigenvalues --- 0.14134 0.15735 0.15847 0.15977 0.15994 Eigenvalues --- 0.16004 0.16007 0.16026 0.16056 0.16107 Eigenvalues --- 0.16130 0.16890 0.20107 0.21895 0.22175 Eigenvalues --- 0.22980 0.22994 0.23457 0.23649 0.23779 Eigenvalues --- 0.23953 0.24299 0.24560 0.24893 0.24996 Eigenvalues --- 0.25093 0.25598 0.25884 0.26377 0.27103 Eigenvalues --- 0.28510 0.29665 0.33095 0.33768 0.34728 Eigenvalues --- 0.34937 0.35449 0.35548 0.35770 0.35867 Eigenvalues --- 0.35880 0.35920 0.35962 0.36129 0.36337 Eigenvalues --- 0.36416 0.36477 0.36638 0.38067 0.40681 Eigenvalues --- 0.41401 0.41616 0.42290 0.42946 0.43182 Eigenvalues --- 0.43727 0.45060 0.45800 0.46302 0.46410 Eigenvalues --- 0.47017 0.47179 0.47433 0.48039 0.49610 Eigenvalues --- 0.50653 0.52351 0.52526 0.53077 0.53419 Eigenvalues --- 0.54176 0.54763 0.55583 0.57053 0.57273 Eigenvalues --- 0.60691 0.66993 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.83710205D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11155866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 0.00000 0.00000 -0.00000 -0.00000 1.85434 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 -0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13704 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 -0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 -0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 -0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11315 D73 -3.06521 -0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08653 -0.00000 0.00000 -0.00002 -0.00002 -3.08655 D80 0.05611 -0.00000 0.00000 -0.00002 -0.00002 0.05609 D81 0.06566 -0.00000 0.00000 -0.00002 -0.00002 0.06565 D82 -3.07489 -0.00000 0.00000 -0.00002 -0.00002 -3.07490 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-8.149526D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234308 5.342315 7.762460 2 9 0 -0.198565 7.362737 1.421522 3 9 0 2.998685 10.100563 4.847678 4 8 0 2.761374 5.897940 5.089917 5 1 0 1.817868 5.707473 5.021253 6 7 0 4.873587 6.227603 1.527509 7 7 0 4.819745 8.234204 2.561547 8 7 0 4.705051 7.231197 3.459929 9 7 0 1.903805 7.715300 8.766796 10 7 0 -0.137036 9.173428 15.922655 11 6 0 4.921954 7.579995 1.423052 12 6 0 4.727334 6.046987 2.824481 13 6 0 4.442727 7.513025 4.846432 14 6 0 2.948311 7.290980 5.173660 15 6 0 2.060758 8.056268 4.149317 16 6 0 1.277396 7.345452 3.241154 17 6 0 0.552531 8.055215 2.301456 18 6 0 0.533892 9.447127 2.278534 19 6 0 1.343415 10.150882 3.152193 20 6 0 2.099714 9.442018 4.040772 21 6 0 2.594262 7.819432 6.500906 22 6 0 2.235040 7.103525 7.621655 23 6 0 1.793066 5.501511 9.374240 24 6 0 1.660241 6.846266 9.749058 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080130 6.438971 12.146531 27 6 0 0.716212 6.910695 13.393865 28 6 0 0.545611 8.283467 13.591489 29 6 0 0.742737 9.176970 12.534292 30 6 0 1.106075 8.695203 11.291799 31 6 0 0.168949 8.774646 14.878379 32 1 0 5.042437 8.095791 0.484966 33 1 0 4.637790 5.109144 3.344172 34 1 0 1.259822 6.266840 3.208686 35 1 0 -0.156517 9.934266 1.596495 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641144 4.627629 9.985840 38 1 0 1.212573 5.375372 12.012424 39 1 0 0.565055 6.224201 14.213562 40 1 0 0.610018 10.237115 12.692033 41 1 0 1.260116 9.375416 10.467620 42 1 0 4.721544 8.543486 5.030349 43 1 0 5.030336 6.848488 5.476370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796602 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198701 5.434942 4.154621 4.670567 7 N 6.488220 5.219440 3.467845 4.010945 4.630959 8 N 5.308881 5.312048 3.615355 2.865714 3.618742 9 N 2.597881 7.648353 4.716749 4.190186 4.250629 10 N 9.321453 14.613871 11.547616 11.682371 11.604958 11 C 7.240079 5.125127 4.666936 4.576387 5.107713 12 C 5.576323 5.288098 4.849023 3.003234 3.661430 13 C 4.253506 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609210 2.355113 2.456414 2.517161 16 C 5.036909 2.343036 3.624140 2.777663 2.478676 17 C 6.325406 1.348316 4.080485 4.160329 3.809233 18 C 7.057928 2.369734 3.619763 5.046016 4.812079 19 C 6.720905 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814515 2.846098 2.389759 2.693052 22 C 1.766830 6.665678 4.154556 2.853096 2.980785 23 C 1.678652 8.406930 6.564645 4.410237 4.357927 24 C 2.556950 8.548085 6.033689 4.880513 4.865577 25 C 3.983416 9.773867 7.039624 6.336657 6.296866 26 C 4.664210 10.840397 8.388168 7.274276 7.200620 27 C 6.039632 12.015746 9.403311 8.611847 8.530066 28 C 6.743860 12.227413 9.261406 9.103684 9.038989 29 C 6.300773 11.299165 8.063892 8.381267 8.345003 30 C 4.997100 10.044895 6.861757 7.002002 6.982330 31 C 8.165961 13.535714 10.506209 10.526637 10.454158 32 H 8.272190 5.374254 5.218169 5.589220 6.056385 33 H 5.035113 5.671472 5.464564 2.681560 3.335051 34 H 4.747760 2.553789 4.517452 2.435113 1.977297 35 H 8.051160 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409572 9.176758 7.628671 5.180605 5.083741 38 H 4.371181 10.867756 8.766482 7.112872 7.025179 39 H 6.721670 12.865290 10.424420 9.389950 9.291669 40 H 7.134289 11.659342 8.201114 9.013819 8.989851 41 H 4.953065 9.381392 5.927243 6.577712 6.589978 42 H 4.888586 6.214924 2.329399 3.293134 4.058865 43 H 3.913123 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020313 0.000000 10 N 15.524318 14.281842 13.510648 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439264 12 C 1.317630 2.204901 1.344114 6.787244 14.317782 13 C 3.585136 2.425478 1.438969 4.675071 12.100160 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188210 2.854519 4.632710 12.028708 16 C 4.137482 3.714833 3.436530 5.573320 12.890406 17 C 4.755069 4.278878 4.389132 6.613781 13.684405 18 C 5.455485 4.463162 4.868737 6.853716 13.663348 19 C 5.522122 4.013401 4.463167 6.145718 12.893092 20 C 4.933896 3.323476 3.465961 5.035398 12.093566 21 C 5.697712 4.543496 3.748199 2.371040 9.902658 22 C 6.698341 5.793429 4.841200 1.339901 8.877942 23 C 8.460969 7.939848 6.815464 2.298285 7.751775 24 C 8.848853 7.973026 6.998012 1.333935 6.838069 25 C 10.268569 9.273353 8.358855 2.431347 5.370643 26 C 11.278236 10.444113 9.445884 3.705410 4.818491 27 C 12.592092 11.658893 10.709652 4.844331 3.498967 28 C 12.980661 11.829212 11.002578 5.044320 2.586962 29 C 12.120724 10.815102 10.091086 4.204591 3.500716 30 C 10.752886 9.498482 8.742662 2.823513 4.818594 31 C 14.382864 13.176735 12.383031 6.440760 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608447 14.054736 34 H 3.985874 4.118539 3.586462 5.779735 13.116572 35 H 6.248684 5.346468 5.866328 7.783440 14.346362 36 H 6.180527 4.671346 4.143476 2.546296 9.701379 37 H 9.195214 8.844830 7.665090 3.329981 7.685829 38 H 11.138346 10.512073 9.422667 4.060440 5.615744 39 H 13.397739 12.566303 11.566946 5.803697 3.480211 40 H 12.605586 11.151690 10.537389 4.841583 3.482304 41 H 10.143544 8.745245 8.097715 2.462341 5.634735 42 H 4.201943 2.490037 2.046606 4.752534 11.943406 43 H 4.000446 3.234308 2.078055 4.620980 11.884105 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980678 3.592078 2.540641 1.556500 0.000000 16 C 4.079621 3.709677 3.553072 2.555290 1.394158 17 C 4.482107 4.662136 4.680224 3.817508 2.385234 18 C 4.844906 5.426229 5.061012 4.342826 2.786690 19 C 4.733427 5.329189 4.408454 3.852409 2.428219 20 C 4.276053 4.462060 3.140034 2.574979 1.390540 21 C 5.591072 4.605177 2.499599 1.471799 2.422950 22 C 6.772681 5.508237 3.569794 2.556672 3.604888 23 C 8.793829 7.197695 5.618535 4.709741 5.822221 24 C 8.972151 7.615488 5.676489 4.774008 5.742962 25 C 10.327916 9.040837 6.996533 6.141263 7.016347 26 C 11.447905 10.017802 8.108766 7.268902 8.217828 27 C 12.705770 11.337856 9.343893 8.526350 9.411791 28 C 12.950602 11.765080 9.605056 8.810098 9.565662 29 C 11.978140 10.952362 8.692630 7.912042 8.561598 30 C 10.639398 9.582381 7.353472 6.541964 7.234273 31 C 14.320059 13.172526 10.977105 10.203317 10.918232 32 H 1.077297 3.125735 4.440907 5.197782 4.724345 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280663 3.495653 3.790260 2.785854 2.174474 35 H 5.600316 6.361673 6.130052 5.424299 3.867827 36 H 5.840746 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926172 6.525940 5.653247 6.782082 38 H 11.434800 9.860167 8.145851 7.311021 8.350752 39 H 13.580055 12.127124 10.219615 9.409450 10.338405 40 H 12.354878 11.483816 9.146790 8.406738 8.935252 41 H 9.921532 9.028710 6.722742 5.934718 6.504009 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675428 4.972216 4.267804 2.988247 22 C 4.490478 5.660482 6.077443 5.482469 4.278970 23 C 6.425012 7.621325 8.215987 7.780276 6.638336 24 C 6.538239 7.625965 7.990110 7.385085 6.286143 25 C 7.842075 8.841952 9.087636 8.420184 7.400000 26 C 8.953567 9.990800 10.330767 9.733741 8.704089 27 C 10.177499 11.152500 11.402514 10.760299 9.787851 28 C 10.418484 11.292341 11.372651 10.634971 9.745443 29 C 9.486977 10.295894 10.261441 9.451618 8.605319 30 C 8.164807 9.030075 9.062656 8.272153 7.356796 31 C 11.776938 12.603321 12.623055 11.864941 11.028462 32 H 4.726004 4.843607 5.036860 5.002026 4.807879 33 H 4.037814 5.143533 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280774 8.484290 9.157299 8.791683 7.663710 38 H 8.990027 10.095549 10.573004 10.066097 8.992878 39 H 11.052528 12.052014 12.362570 11.763441 10.779387 40 H 9.905868 10.617348 10.443699 9.568377 8.814516 41 H 7.506188 8.302399 8.221537 7.356884 6.481800 42 H 4.061855 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467682 0.000000 26 C 6.005943 4.716986 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455447 5.537161 4.959649 3.745868 2.413962 30 C 5.092576 4.156677 3.787963 2.470975 1.398072 31 C 8.773633 7.727964 6.606567 5.679132 4.211693 32 H 6.500882 7.732942 9.813658 9.941024 11.273568 33 H 4.635369 5.296001 6.678932 7.273648 8.722779 34 H 3.876852 4.596236 6.235714 6.578186 7.945106 35 H 6.007707 7.073555 9.162068 8.905090 9.943361 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933237 38 H 6.185412 4.828127 2.704237 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936315 6.178092 5.901974 4.611066 3.394607 41 H 4.464958 3.769813 4.060377 2.659517 2.142376 42 H 2.685540 3.869245 6.057969 5.875231 7.070112 43 H 2.815469 3.532841 5.242867 5.441820 6.763539 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427269 13.666029 13.857763 12.839105 11.517026 33 H 9.586809 10.937125 11.481714 10.778542 9.407317 34 H 8.941308 10.219978 10.600919 9.782799 8.441404 35 H 11.182559 12.209897 12.128396 11.000798 9.855371 36 H 6.235421 7.305458 7.293827 6.206000 4.909335 37 H 2.874766 4.205059 5.250337 5.291336 4.305460 38 H 1.080171 2.124140 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266131 9.415790 9.528858 8.517122 7.231901 43 H 7.762916 9.016777 9.382274 8.580186 7.254612 31 32 33 34 35 31 C 0.000000 32 H 15.211248 0.000000 33 H 12.901333 4.154378 0.000000 34 H 11.985860 5.007183 3.573413 0.000000 35 H 13.336382 5.625353 7.022930 4.249140 0.000000 36 H 8.609976 6.650588 5.403068 4.510845 5.826381 37 H 6.580429 10.670686 7.302295 6.982996 10.088265 38 H 4.567047 12.447924 9.324247 8.848884 11.452052 39 H 2.665268 14.561049 11.660797 11.026868 13.171015 40 H 2.667109 13.162222 11.397436 10.301417 11.126107 41 H 4.583270 10.751594 8.963999 7.896542 9.000889 42 H 10.851878 4.578636 3.826868 4.526046 6.125447 43 H 10.758297 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586546 2.202233 0.000000 39 H 8.302558 4.645497 2.446386 0.000000 40 H 6.530064 6.312925 4.945856 4.291917 0.000000 41 H 4.103242 4.787355 4.288244 4.944224 2.472482 42 H 2.671339 7.027068 8.432034 10.343447 8.858579 43 H 3.373228 6.062520 7.711380 9.831938 9.115250 41 42 43 41 H 0.000000 42 H 6.499039 0.000000 43 H 6.746295 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997431651 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645489215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2674 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2486 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000220 -0.000000508 2 9 -0.000001865 0.000002504 0.000000701 3 9 0.000000703 -0.000000020 0.000000271 4 8 -0.000001487 0.000000078 -0.000000552 5 1 -0.000001633 0.000000602 -0.000000307 6 7 -0.000002446 -0.000000287 -0.000001197 7 7 -0.000001012 -0.000000493 -0.000000713 8 7 -0.000001303 -0.000000651 -0.000000936 9 7 0.000000669 -0.000000274 0.000000119 10 7 0.000003749 -0.000000732 0.000001056 11 6 -0.000001757 -0.000000296 -0.000000860 12 6 -0.000002139 -0.000000501 -0.000001087 13 6 -0.000000716 -0.000000786 -0.000000695 14 6 -0.000000752 -0.000000037 -0.000000333 15 6 -0.000000683 0.000000627 0.000000073 16 6 -0.000001290 0.000001372 0.000000221 17 6 -0.000001147 0.000001868 0.000000696 18 6 -0.000000495 0.000001800 0.000000891 19 6 0.000000199 0.000001377 0.000000807 20 6 0.000000158 0.000000586 0.000000507 21 6 0.000000020 -0.000000167 -0.000000145 22 6 -0.000000044 -0.000000197 -0.000000107 23 6 -0.000000365 -0.000000368 -0.000000355 24 6 0.000000486 -0.000000308 0.000000011 25 6 0.000001191 -0.000000420 0.000000214 26 6 0.000001041 -0.000000558 0.000000087 27 6 0.000001709 -0.000000664 0.000000299 28 6 0.000002524 -0.000000605 0.000000623 29 6 0.000002651 -0.000000439 0.000000770 30 6 0.000001995 -0.000000402 0.000000562 31 6 0.000003133 -0.000000616 0.000000997 32 1 -0.000001763 -0.000000166 -0.000000806 33 1 -0.000002494 -0.000000569 -0.000001334 34 1 -0.000001906 0.000001325 -0.000000010 35 1 -0.000000416 0.000002455 0.000001247 36 1 0.000000625 -0.000000162 0.000000159 37 1 -0.000000640 -0.000000387 -0.000000480 38 1 0.000000426 -0.000000602 -0.000000183 39 1 0.000001583 -0.000000734 0.000000220 40 1 0.000003277 -0.000000413 0.000001078 41 1 0.000002098 -0.000000287 0.000000682 42 1 -0.000000077 -0.000000982 -0.000000606 43 1 -0.000000850 -0.000001253 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003749 RMS 0.000001133 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 0.000000020 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 18 19 20 21 22 23 24 109 Trust test= 0.00D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00351 0.00530 0.00623 0.00938 Eigenvalues --- 0.01172 0.01330 0.01517 0.01625 0.01843 Eigenvalues --- 0.01867 0.01899 0.01980 0.02096 0.02118 Eigenvalues --- 0.02128 0.02147 0.02183 0.02189 0.02217 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02295 Eigenvalues --- 0.02350 0.02452 0.02487 0.02504 0.02553 Eigenvalues --- 0.02736 0.03716 0.04836 0.05453 0.05517 Eigenvalues --- 0.05805 0.06363 0.06497 0.07332 0.07473 Eigenvalues --- 0.07926 0.08352 0.09101 0.11600 0.12711 Eigenvalues --- 0.14105 0.15745 0.15858 0.15977 0.15994 Eigenvalues --- 0.16004 0.16007 0.16026 0.16056 0.16113 Eigenvalues --- 0.16133 0.16882 0.20130 0.21875 0.22155 Eigenvalues --- 0.22977 0.23001 0.23457 0.23645 0.23783 Eigenvalues --- 0.23970 0.24311 0.24568 0.24893 0.24999 Eigenvalues --- 0.25110 0.25606 0.25887 0.26374 0.27103 Eigenvalues --- 0.28540 0.29670 0.33115 0.33780 0.34729 Eigenvalues --- 0.34930 0.35483 0.35565 0.35771 0.35868 Eigenvalues --- 0.35881 0.35919 0.35962 0.36128 0.36336 Eigenvalues --- 0.36418 0.36496 0.36641 0.38220 0.40684 Eigenvalues --- 0.41434 0.41553 0.42291 0.42948 0.43170 Eigenvalues --- 0.43762 0.45033 0.45761 0.46301 0.46411 Eigenvalues --- 0.47017 0.47175 0.47439 0.48042 0.49614 Eigenvalues --- 0.50638 0.52333 0.52524 0.53105 0.53442 Eigenvalues --- 0.54272 0.54793 0.55643 0.57027 0.57263 Eigenvalues --- 0.60693 0.66970 1.28828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.45978611D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07911786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02775 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08655 0.00000 0.00000 0.00004 0.00004 -3.08650 D80 0.05609 0.00000 0.00000 0.00004 0.00004 0.05613 D81 0.06565 0.00000 0.00000 0.00004 0.00004 0.06569 D82 -3.07490 0.00000 0.00000 0.00004 0.00004 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.746362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198559 7.362758 1.421511 3 9 0 2.998694 10.100561 4.847682 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707478 5.021247 6 7 0 4.873587 6.227593 1.527513 7 7 0 4.819754 8.234194 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137024 9.173425 15.922660 11 6 0 4.921964 7.579984 1.423058 12 6 0 4.727328 6.046978 2.824485 13 6 0 4.442723 7.513016 4.846436 14 6 0 2.948304 7.290979 5.173659 15 6 0 2.060759 8.056272 4.149315 16 6 0 1.277396 7.345462 3.241148 17 6 0 0.552538 8.055230 2.301449 18 6 0 0.533906 9.447142 2.278528 19 6 0 1.343430 10.150892 3.152192 20 6 0 2.099722 9.442022 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080176 6.438975 12.146542 27 6 0 0.716262 6.910697 13.393878 28 6 0 0.545616 8.283465 13.591491 29 6 0 0.742693 9.176965 12.534283 30 6 0 1.106029 8.695199 11.291789 31 6 0 0.168958 8.774644 14.878384 32 1 0 5.042454 8.095781 0.484972 33 1 0 4.637775 5.109135 3.344174 34 1 0 1.259817 6.266850 3.208678 35 1 0 -0.156498 9.934286 1.596488 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212658 5.375379 12.012444 39 1 0 0.565144 6.224206 14.213585 40 1 0 0.609940 10.237107 12.692016 41 1 0 1.260032 9.375410 10.467600 42 1 0 4.721545 8.543476 5.030354 43 1 0 5.030326 6.848476 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434945 4.154621 4.670568 7 N 6.488220 5.219441 3.467849 4.010946 4.630961 8 N 5.308879 5.312048 3.615357 2.865714 3.618742 9 N 2.597881 7.648359 4.716748 4.190186 4.250632 10 N 9.321452 14.613884 11.547617 11.682372 11.604962 11 C 7.240078 5.125129 4.666940 4.576388 5.107715 12 C 5.576320 5.288097 4.849025 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812079 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406938 6.564643 4.410238 4.357931 24 C 2.556950 8.548093 6.033687 4.880513 4.865580 25 C 3.983415 9.773876 7.039623 6.336657 6.296870 26 C 4.664210 10.840426 8.388164 7.274276 7.200631 27 C 6.039631 12.015774 9.403308 8.611848 8.530076 28 C 6.743859 12.227424 9.261406 9.103684 9.038993 29 C 6.300773 11.299159 8.063895 8.381267 8.344999 30 C 4.997099 10.044886 6.861760 7.002002 6.982325 31 C 8.165960 13.535727 10.506210 10.526638 10.454162 32 H 8.272191 5.374258 5.218174 5.589221 6.056387 33 H 5.035109 5.671471 5.464564 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181018 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180606 5.083745 38 H 4.371180 10.867799 8.766476 7.112873 7.025197 39 H 6.721669 12.865329 10.424416 9.389951 9.291683 40 H 7.134288 11.659323 8.201120 9.013819 8.989844 41 H 4.953064 9.381364 5.927249 6.577711 6.589966 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913120 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257924 3.188213 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436529 5.573324 12.890415 17 C 4.755071 4.278880 4.389132 6.613786 13.684416 18 C 5.455488 4.463165 4.868738 6.853721 13.663360 19 C 5.522126 4.013405 4.463168 6.145721 12.893101 20 C 4.933899 3.323480 3.465963 5.035400 12.093571 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460967 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120728 10.815110 10.091092 4.204592 3.500716 30 C 10.752891 9.498490 8.742668 2.823515 4.818594 31 C 14.382863 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608444 14.054731 34 H 3.985874 4.118539 3.586461 5.779740 13.116581 35 H 6.248687 5.346471 5.866329 7.783445 14.346376 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195213 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512056 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566929 5.803696 3.480211 40 H 12.605594 11.151703 10.537401 4.841585 3.482304 41 H 10.143554 8.745261 8.097730 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943402 43 H 4.000446 3.234308 2.078055 4.620975 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482111 4.662136 4.680223 3.817508 2.385234 18 C 4.844911 5.426230 5.061012 4.342826 2.786690 19 C 4.733432 5.329190 4.408455 3.852409 2.428219 20 C 4.276057 4.462062 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197691 5.618531 4.709741 5.822224 24 C 8.972150 7.615485 5.676485 4.774008 5.742965 25 C 10.327915 9.040834 6.996529 6.141263 7.016350 26 C 11.447898 10.017790 8.108751 7.268900 8.217837 27 C 12.705764 11.337845 9.343879 8.526349 9.411800 28 C 12.950602 11.765076 9.605052 8.810098 9.565666 29 C 11.978146 10.952365 8.692637 7.912044 8.561597 30 C 10.639404 9.582386 7.353480 6.541966 7.234271 31 C 14.320059 13.172523 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600320 6.361674 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904269 2.186420 2.665305 37 H 9.633354 7.926170 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350764 39 H 13.580045 12.127109 10.219595 9.409448 10.338417 40 H 12.354889 11.483825 9.146804 8.406741 8.935248 41 H 9.921545 9.028721 6.722761 5.934722 6.504000 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625972 7.990116 7.385089 6.286144 25 C 7.842082 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787858 28 C 10.418491 11.292351 11.372661 10.634978 9.745447 29 C 9.486974 10.295889 10.261437 9.451616 8.605319 30 C 8.164801 9.030068 9.062649 8.272149 7.356794 31 C 11.776946 12.603332 12.623066 11.864949 11.028466 32 H 4.726007 4.843612 5.036867 5.002032 4.807884 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990053 10.095582 10.573035 10.066116 8.992888 39 H 11.052552 12.052045 12.362599 11.763461 10.779397 40 H 9.905857 10.617333 10.443684 9.568369 8.814513 41 H 7.506171 8.302376 8.221515 7.356870 6.481793 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959648 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678927 7.273643 8.722774 34 H 3.876854 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704237 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901973 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815467 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586796 10.937113 11.481709 10.778543 9.407320 34 H 8.941327 10.219995 10.600926 9.782796 8.441399 35 H 11.182585 12.209923 12.128408 11.000792 9.855362 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528854 8.517131 7.231912 43 H 7.762893 9.016756 9.382267 8.580193 7.254622 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901328 4.154378 0.000000 34 H 11.985868 5.007185 3.573411 0.000000 35 H 13.336395 5.625360 7.022930 4.249140 0.000000 36 H 8.609977 6.650590 5.403067 4.510846 5.826382 37 H 6.580425 10.670687 7.302291 6.983003 10.088271 38 H 4.567048 12.447913 9.324227 8.848912 11.452089 39 H 2.665268 14.561041 11.660780 11.026893 13.171051 40 H 2.667109 13.162233 11.397443 10.301407 11.126089 41 H 4.583271 10.751606 8.964008 7.896525 9.000863 42 H 10.851874 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144902 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432005 10.343424 8.858597 43 H 3.373227 6.062516 7.711342 9.831907 9.115268 41 42 43 41 H 0.000000 42 H 6.499064 0.000000 43 H 6.746321 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995483093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643540701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000041 0.000023 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3191 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000938 -0.000000237 -0.000000509 2 9 -0.000001878 0.000002488 0.000000690 3 9 0.000000706 -0.000000011 0.000000283 4 8 -0.000001513 0.000000060 -0.000000566 5 1 -0.000001630 0.000000601 -0.000000298 6 7 -0.000002461 -0.000000313 -0.000001167 7 7 -0.000000998 -0.000000506 -0.000000688 8 7 -0.000001329 -0.000000615 -0.000000890 9 7 0.000000664 -0.000000276 0.000000107 10 7 0.000003733 -0.000000721 0.000001078 11 6 -0.000001770 -0.000000297 -0.000000870 12 6 -0.000002108 -0.000000491 -0.000001163 13 6 -0.000000705 -0.000000797 -0.000000755 14 6 -0.000000712 -0.000000010 -0.000000324 15 6 -0.000000602 0.000000663 0.000000154 16 6 -0.000001281 0.000001281 0.000000253 17 6 -0.000001234 0.000001872 0.000000590 18 6 -0.000000465 0.000001910 0.000000916 19 6 0.000000213 0.000001325 0.000000836 20 6 0.000000120 0.000000634 0.000000439 21 6 -0.000000008 -0.000000131 -0.000000088 22 6 -0.000000057 -0.000000187 -0.000000129 23 6 -0.000000358 -0.000000327 -0.000000363 24 6 0.000000518 -0.000000354 0.000000021 25 6 0.000001173 -0.000000434 0.000000218 26 6 0.000001040 -0.000000548 0.000000084 27 6 0.000001682 -0.000000628 0.000000311 28 6 0.000002508 -0.000000581 0.000000670 29 6 0.000002666 -0.000000462 0.000000803 30 6 0.000001996 -0.000000392 0.000000581 31 6 0.000003180 -0.000000666 0.000000889 32 1 -0.000001770 -0.000000162 -0.000000807 33 1 -0.000002488 -0.000000569 -0.000001331 34 1 -0.000001898 0.000001295 0.000000002 35 1 -0.000000414 0.000002434 0.000001251 36 1 0.000000612 -0.000000183 0.000000147 37 1 -0.000000641 -0.000000393 -0.000000491 38 1 0.000000403 -0.000000599 -0.000000176 39 1 0.000001575 -0.000000730 0.000000209 40 1 0.000003287 -0.000000420 0.000001077 41 1 0.000002112 -0.000000286 0.000000683 42 1 -0.000000073 -0.000000984 -0.000000605 43 1 -0.000000857 -0.000001250 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000011 Search for a local minimum. Step number 110 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 110 DE= 3.09D-11 DEPred=-4.75D-12 R=-6.52D+00 Trust test=-6.52D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00357 0.00534 0.00625 0.00933 Eigenvalues --- 0.01174 0.01329 0.01516 0.01625 0.01843 Eigenvalues --- 0.01869 0.01904 0.01980 0.02097 0.02119 Eigenvalues --- 0.02128 0.02148 0.02183 0.02188 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02349 0.02456 0.02488 0.02504 0.02560 Eigenvalues --- 0.02737 0.03721 0.04832 0.05455 0.05514 Eigenvalues --- 0.05828 0.06379 0.06526 0.07331 0.07445 Eigenvalues --- 0.07915 0.08352 0.09111 0.11607 0.12712 Eigenvalues --- 0.14115 0.15729 0.15860 0.15977 0.15994 Eigenvalues --- 0.16004 0.16007 0.16026 0.16057 0.16113 Eigenvalues --- 0.16132 0.16876 0.20129 0.21894 0.22174 Eigenvalues --- 0.22981 0.22989 0.23449 0.23650 0.23780 Eigenvalues --- 0.23944 0.24310 0.24566 0.24896 0.24999 Eigenvalues --- 0.25097 0.25613 0.25887 0.26377 0.27116 Eigenvalues --- 0.28534 0.29700 0.33133 0.33745 0.34731 Eigenvalues --- 0.34931 0.35456 0.35531 0.35773 0.35869 Eigenvalues --- 0.35881 0.35921 0.35962 0.36127 0.36336 Eigenvalues --- 0.36418 0.36489 0.36646 0.37971 0.40698 Eigenvalues --- 0.41427 0.41596 0.42289 0.42950 0.43207 Eigenvalues --- 0.43770 0.45035 0.45707 0.46302 0.46407 Eigenvalues --- 0.47013 0.47181 0.47440 0.48035 0.49623 Eigenvalues --- 0.50642 0.52330 0.52519 0.53082 0.53427 Eigenvalues --- 0.54272 0.54796 0.55549 0.57000 0.57266 Eigenvalues --- 0.60697 0.66949 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.12280336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09632745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02775 0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20334 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 -0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05613 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06569 -0.00000 0.00000 -0.00003 -0.00003 0.06566 D82 -3.07486 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 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=-1.716082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342314 7.762459 2 9 0 -0.198563 7.362746 1.421518 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817862 5.707476 5.021250 6 7 0 4.873587 6.227598 1.527511 7 7 0 4.819749 8.234200 2.561549 8 7 0 4.705050 7.231193 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922656 11 6 0 4.921958 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055221 2.301454 18 6 0 0.533898 9.447133 2.278532 19 6 0 1.343421 10.150887 3.152193 20 6 0 2.099717 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235037 7.103524 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080149 6.438973 12.146536 27 6 0 0.716232 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742719 9.176968 12.534288 30 6 0 1.106056 8.695201 11.291795 31 6 0 0.168952 8.774645 14.878381 32 1 0 5.042444 8.095787 0.484968 33 1 0 4.637784 5.109140 3.344173 34 1 0 1.259820 6.266844 3.208683 35 1 0 -0.156509 9.934274 1.596493 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212608 5.375374 12.012432 39 1 0 0.565091 6.224203 14.213572 40 1 0 0.609986 10.237112 12.692025 41 1 0 1.260082 9.375413 10.467612 42 1 0 4.721545 8.543482 5.030351 43 1 0 5.030332 6.848483 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670567 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613875 11.547616 11.682371 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576321 5.288098 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154556 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296867 26 C 4.664210 10.840408 8.388166 7.274276 7.200625 27 C 6.039632 12.015757 9.403310 8.611847 8.530070 28 C 6.743860 12.227417 9.261406 9.103684 9.038990 29 C 6.300773 11.299162 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861758 7.002002 6.982328 31 C 8.165961 13.535718 10.506209 10.526637 10.454160 32 H 8.272190 5.374256 5.218171 5.589220 6.056386 33 H 5.035111 5.671472 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867774 8.766480 7.112873 7.025186 39 H 6.721670 12.865305 10.424418 9.389950 9.291674 40 H 7.134289 11.659333 8.201116 9.013818 8.989847 41 H 4.953064 9.381379 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632711 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278879 4.389132 6.613782 13.684409 18 C 5.455486 4.463163 4.868737 6.853718 13.663352 19 C 5.522124 4.013403 4.463167 6.145720 12.893095 20 C 4.933897 3.323478 3.465962 5.035399 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278233 10.444109 9.445879 3.705410 4.818492 27 C 12.592089 11.658889 10.709648 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815105 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512066 9.422659 4.060439 5.615744 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605589 11.151696 10.537394 4.841583 3.482304 41 H 10.143548 8.745252 8.097721 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408454 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108760 7.268902 8.217832 27 C 12.705768 11.337851 9.343887 8.526350 9.411794 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434795 9.860160 8.145841 7.311019 8.350757 39 H 13.580051 12.127118 10.219607 9.409450 10.338410 40 H 12.354882 11.483819 9.146796 8.406739 8.935250 41 H 9.921537 9.028715 6.722750 5.934720 6.504005 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990113 7.385087 6.286143 25 C 7.842077 8.841955 9.087639 8.420186 7.400001 26 C 8.953573 9.990809 10.330775 9.733746 8.704092 27 C 10.177505 11.152508 11.402522 10.760305 9.787854 28 C 10.418486 11.292345 11.372654 10.634974 9.745445 29 C 9.486975 10.295891 10.261439 9.451617 8.605319 30 C 8.164804 9.030071 9.062653 8.272151 7.356795 31 C 11.776940 12.603325 12.623059 11.864944 11.028463 32 H 4.726006 4.843610 5.036863 5.002028 4.807881 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157302 8.791685 7.663711 38 H 8.990038 10.095562 10.573016 10.066105 8.992882 39 H 11.052537 12.052026 12.362581 11.763449 10.779391 40 H 9.905863 10.617341 10.443692 9.568373 8.814514 41 H 7.506180 8.302389 8.221527 7.356878 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678930 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905093 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704237 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427267 13.666027 13.857764 12.839108 11.517028 33 H 9.586804 10.937120 11.481712 10.778542 9.407318 34 H 8.941315 10.219984 10.600921 9.782797 8.441401 35 H 11.182569 12.209907 12.128400 11.000795 9.855367 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205059 5.250336 5.291335 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266124 9.415784 9.528857 8.517126 7.231906 43 H 7.762907 9.016768 9.382272 8.580189 7.254616 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336387 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302293 6.982999 10.088267 38 H 4.567047 12.447920 9.324239 8.848895 11.452067 39 H 2.665268 14.561046 11.660790 11.026878 13.171029 40 H 2.667109 13.162226 11.397438 10.301412 11.126099 41 H 4.583271 10.751599 8.964003 7.896534 9.000878 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432022 10.343438 8.858587 43 H 3.373228 6.062518 7.711365 9.831926 9.115258 41 42 43 41 H 0.000000 42 H 6.499049 0.000000 43 H 6.746306 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996762859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644820442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000025 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3436 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2960 852. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 -0.000000205 -0.000000517 2 9 -0.000001863 0.000002500 0.000000711 3 9 0.000000700 -0.000000028 0.000000266 4 8 -0.000001477 0.000000060 -0.000000558 5 1 -0.000001641 0.000000607 -0.000000303 6 7 -0.000002444 -0.000000293 -0.000001187 7 7 -0.000001030 -0.000000482 -0.000000696 8 7 -0.000001289 -0.000000645 -0.000000916 9 7 0.000000672 -0.000000255 0.000000089 10 7 0.000003745 -0.000000725 0.000001073 11 6 -0.000001752 -0.000000312 -0.000000880 12 6 -0.000002150 -0.000000493 -0.000001115 13 6 -0.000000696 -0.000000794 -0.000000718 14 6 -0.000000725 -0.000000054 -0.000000284 15 6 -0.000000613 0.000000656 0.000000152 16 6 -0.000001330 0.000001272 0.000000187 17 6 -0.000001204 0.000001920 0.000000614 18 6 -0.000000451 0.000001895 0.000000936 19 6 0.000000183 0.000001236 0.000000803 20 6 0.000000123 0.000000729 0.000000451 21 6 0.000000004 -0.000000153 -0.000000112 22 6 -0.000000030 -0.000000201 -0.000000130 23 6 -0.000000365 -0.000000358 -0.000000340 24 6 0.000000480 -0.000000349 0.000000015 25 6 0.000001193 -0.000000425 0.000000218 26 6 0.000001037 -0.000000562 0.000000106 27 6 0.000001701 -0.000000626 0.000000310 28 6 0.000002518 -0.000000595 0.000000648 29 6 0.000002647 -0.000000461 0.000000806 30 6 0.000001992 -0.000000378 0.000000578 31 6 0.000003155 -0.000000650 0.000000911 32 1 -0.000001765 -0.000000163 -0.000000806 33 1 -0.000002491 -0.000000570 -0.000001333 34 1 -0.000001904 0.000001303 -0.000000011 35 1 -0.000000406 0.000002435 0.000001259 36 1 0.000000622 -0.000000170 0.000000152 37 1 -0.000000639 -0.000000392 -0.000000473 38 1 0.000000423 -0.000000607 -0.000000189 39 1 0.000001582 -0.000000732 0.000000211 40 1 0.000003281 -0.000000421 0.000001074 41 1 0.000002101 -0.000000286 0.000000677 42 1 -0.000000079 -0.000000979 -0.000000604 43 1 -0.000000860 -0.000001250 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003745 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000012 Search for a local minimum. Step number 111 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 111 DE= -3.09D-11 DEPred=-1.72D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00354 0.00534 0.00629 0.00936 Eigenvalues --- 0.01176 0.01330 0.01517 0.01625 0.01843 Eigenvalues --- 0.01869 0.01902 0.01979 0.02096 0.02118 Eigenvalues --- 0.02128 0.02146 0.02183 0.02189 0.02217 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02349 0.02454 0.02487 0.02504 0.02555 Eigenvalues --- 0.02737 0.03732 0.04830 0.05456 0.05517 Eigenvalues --- 0.05818 0.06397 0.06564 0.07328 0.07461 Eigenvalues --- 0.07918 0.08351 0.09104 0.11608 0.12714 Eigenvalues --- 0.14125 0.15745 0.15860 0.15978 0.15994 Eigenvalues --- 0.16004 0.16008 0.16027 0.16056 0.16114 Eigenvalues --- 0.16132 0.16876 0.20149 0.21884 0.22167 Eigenvalues --- 0.22979 0.22989 0.23443 0.23645 0.23782 Eigenvalues --- 0.23958 0.24315 0.24567 0.24897 0.25000 Eigenvalues --- 0.25110 0.25603 0.25887 0.26379 0.27117 Eigenvalues --- 0.28525 0.29708 0.33118 0.33771 0.34730 Eigenvalues --- 0.34925 0.35484 0.35577 0.35777 0.35869 Eigenvalues --- 0.35882 0.35920 0.35961 0.36128 0.36336 Eigenvalues --- 0.36418 0.36503 0.36643 0.38214 0.40702 Eigenvalues --- 0.41434 0.41585 0.42291 0.42946 0.43172 Eigenvalues --- 0.43763 0.45040 0.45747 0.46305 0.46405 Eigenvalues --- 0.47003 0.47182 0.47439 0.48033 0.49625 Eigenvalues --- 0.50627 0.52327 0.52517 0.53040 0.53419 Eigenvalues --- 0.54312 0.54805 0.55545 0.56980 0.57257 Eigenvalues --- 0.60680 0.66921 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.13532161D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04628713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 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D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02775 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06566 0.00000 0.00000 0.00003 0.00003 0.06569 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.065089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198561 7.362760 1.421513 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873586 6.227592 1.527512 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705050 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922659 11 6 0 4.921964 7.579984 1.423057 12 6 0 4.727327 6.046977 2.824484 13 6 0 4.442724 7.513015 4.846435 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241149 17 6 0 0.552538 8.055232 2.301451 18 6 0 0.533907 9.447143 2.278530 19 6 0 1.343432 10.150893 3.152193 20 6 0 2.099724 9.442022 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749056 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080180 6.438975 12.146543 27 6 0 0.716265 6.910698 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742689 9.176965 12.534281 30 6 0 1.106024 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095781 0.484972 33 1 0 4.637773 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156497 9.934288 1.596490 36 1 0 2.603947 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985837 38 1 0 1.212665 5.375379 12.012445 39 1 0 0.565150 6.224207 14.213586 40 1 0 0.609932 10.237107 12.692013 41 1 0 1.260025 9.375409 10.467598 42 1 0 4.721547 8.543474 5.030354 43 1 0 5.030327 6.848474 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198703 5.434944 4.154621 4.670568 7 N 6.488220 5.219442 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648357 4.716748 4.190186 4.250631 10 N 9.321452 14.613882 11.547618 11.682372 11.604961 11 C 7.240079 5.125130 4.666939 4.576388 5.107715 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253504 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325409 1.348316 4.080485 4.160329 3.809234 18 C 7.057930 2.369734 3.619763 5.046017 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665681 4.154555 2.853096 2.980787 23 C 1.678652 8.406936 6.564644 4.410238 4.357930 24 C 2.556950 8.548091 6.033688 4.880513 4.865579 25 C 3.983415 9.773874 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388164 7.274276 7.200631 27 C 6.039631 12.015773 9.403309 8.611847 8.530076 28 C 6.743859 12.227422 9.261406 9.103684 9.038992 29 C 6.300772 11.299155 8.063896 8.381267 8.344998 30 C 4.997099 10.044882 6.861760 7.002002 6.982324 31 C 8.165960 13.535724 10.506210 10.526637 10.454161 32 H 8.272191 5.374259 5.218173 5.589221 6.056388 33 H 5.035110 5.671471 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051163 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176765 7.628671 5.180606 5.083745 38 H 4.371180 10.867800 8.766476 7.112873 7.025197 39 H 6.721670 12.865329 10.424416 9.389951 9.291683 40 H 7.134288 11.659318 8.201121 9.013818 8.989842 41 H 4.953064 9.381358 5.927250 6.577711 6.589964 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913120 6.636841 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675069 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188213 2.854520 4.632712 12.028713 16 C 4.137484 3.714835 3.436530 5.573323 12.890413 17 C 4.755071 4.278881 4.389133 6.613784 13.684414 18 C 5.455488 4.463165 4.868738 6.853720 13.663358 19 C 5.522125 4.013405 4.463168 6.145721 12.893100 20 C 4.933898 3.323479 3.465962 5.035399 12.093570 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698341 5.793430 4.841198 1.339901 8.877942 23 C 8.460968 7.939847 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980660 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091093 4.204592 3.500716 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116579 35 H 6.248687 5.346471 5.866329 7.783444 14.346373 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195214 8.844829 7.665089 3.329981 7.685826 38 H 11.138332 10.512055 9.422645 4.060437 5.615745 39 H 13.397728 12.566289 11.566929 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745263 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000446 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079625 3.709677 3.553072 2.555290 1.394158 17 C 4.482111 4.662136 4.680224 3.817508 2.385234 18 C 4.844911 5.426229 5.061012 4.342826 2.786690 19 C 4.733432 5.329190 4.408455 3.852409 2.428219 20 C 4.276057 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569793 2.556672 3.604889 23 C 8.793828 7.197692 5.618532 4.709741 5.822223 24 C 8.972151 7.615486 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016349 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411799 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978147 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280665 3.495652 3.790260 2.785854 2.174474 35 H 5.600321 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782085 38 H 11.434786 9.860148 8.145825 7.311017 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660484 6.077445 5.482470 4.278970 23 C 6.425016 7.621330 8.215992 7.780279 6.638338 24 C 6.538243 7.625970 7.990115 7.385088 6.286144 25 C 7.842080 8.841959 9.087642 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733754 8.704096 27 C 10.177515 11.152521 11.402535 10.760313 9.787858 28 C 10.418490 11.292349 11.372659 10.634977 9.745447 29 C 9.486971 10.295886 10.261434 9.451614 8.605318 30 C 8.164799 9.030065 9.062646 8.272147 7.356793 31 C 11.776944 12.603330 12.623064 11.864948 11.028466 32 H 4.726008 4.843613 5.036867 5.002032 4.807884 33 H 4.037812 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484295 9.157304 8.791686 7.663712 38 H 8.990054 10.095583 10.573036 10.066117 8.992888 39 H 11.052552 12.052045 12.362600 11.763461 10.779397 40 H 9.905854 10.617329 10.443680 9.568366 8.814511 41 H 7.506168 8.302372 8.221511 7.356867 6.481792 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596238 6.235719 6.578191 7.945111 35 H 6.007708 7.073557 9.162074 8.905095 9.943368 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057966 5.875228 7.070109 43 H 2.815468 3.532838 5.242861 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586797 10.937114 11.481710 10.778545 9.407321 34 H 8.941326 10.219995 10.600925 9.782793 8.441397 35 H 11.182585 12.209922 12.128405 11.000789 9.855359 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517133 7.231914 43 H 7.762893 9.016756 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007186 3.573411 0.000000 35 H 13.336393 5.625360 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302292 6.983002 10.088270 38 H 4.567048 12.447912 9.324227 8.848912 11.452090 39 H 2.665268 14.561040 11.660780 11.026893 13.171051 40 H 2.667109 13.162234 11.397444 10.301404 11.126084 41 H 4.583271 10.751607 8.964010 7.896521 9.000858 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343423 8.858600 43 H 3.373228 6.062517 7.711341 9.831907 9.115271 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995616049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643673659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2712 1645. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000235 -0.000000501 2 9 -0.000001866 0.000002492 0.000000697 3 9 0.000000729 0.000000003 0.000000303 4 8 -0.000001507 0.000000064 -0.000000572 5 1 -0.000001632 0.000000601 -0.000000304 6 7 -0.000002459 -0.000000298 -0.000001161 7 7 -0.000001003 -0.000000493 -0.000000702 8 7 -0.000001310 -0.000000630 -0.000000894 9 7 0.000000660 -0.000000268 0.000000109 10 7 0.000003733 -0.000000722 0.000001077 11 6 -0.000001769 -0.000000300 -0.000000874 12 6 -0.000002121 -0.000000504 -0.000001155 13 6 -0.000000711 -0.000000792 -0.000000749 14 6 -0.000000730 -0.000000009 -0.000000322 15 6 -0.000000600 0.000000623 0.000000152 16 6 -0.000001286 0.000001294 0.000000236 17 6 -0.000001226 0.000001895 0.000000612 18 6 -0.000000465 0.000001891 0.000000923 19 6 0.000000195 0.000001314 0.000000814 20 6 0.000000100 0.000000637 0.000000421 21 6 -0.000000007 -0.000000139 -0.000000087 22 6 -0.000000048 -0.000000201 -0.000000116 23 6 -0.000000346 -0.000000340 -0.000000368 24 6 0.000000514 -0.000000338 0.000000008 25 6 0.000001174 -0.000000428 0.000000217 26 6 0.000001037 -0.000000558 0.000000087 27 6 0.000001682 -0.000000625 0.000000315 28 6 0.000002507 -0.000000585 0.000000671 29 6 0.000002664 -0.000000460 0.000000807 30 6 0.000002000 -0.000000390 0.000000574 31 6 0.000003180 -0.000000662 0.000000893 32 1 -0.000001768 -0.000000162 -0.000000804 33 1 -0.000002486 -0.000000571 -0.000001329 34 1 -0.000001897 0.000001303 0.000000007 35 1 -0.000000412 0.000002432 0.000001250 36 1 0.000000613 -0.000000178 0.000000147 37 1 -0.000000641 -0.000000392 -0.000000490 38 1 0.000000406 -0.000000600 -0.000000180 39 1 0.000001575 -0.000000731 0.000000207 40 1 0.000003288 -0.000000419 0.000001076 41 1 0.000002112 -0.000000287 0.000000682 42 1 -0.000000073 -0.000000979 -0.000000603 43 1 -0.000000855 -0.000001253 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000009 Search for a local minimum. Step number 112 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 112 DE= 4.09D-12 DEPred=-2.07D-12 R=-1.98D+00 Trust test=-1.98D+00 RLast= 5.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00356 0.00536 0.00624 0.00929 Eigenvalues --- 0.01175 0.01329 0.01517 0.01625 0.01843 Eigenvalues --- 0.01869 0.01904 0.01979 0.02097 0.02119 Eigenvalues --- 0.02128 0.02147 0.02183 0.02188 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02349 0.02456 0.02488 0.02504 0.02562 Eigenvalues --- 0.02738 0.03736 0.04836 0.05460 0.05517 Eigenvalues --- 0.05829 0.06389 0.06555 0.07330 0.07443 Eigenvalues --- 0.07918 0.08352 0.09110 0.11615 0.12715 Eigenvalues --- 0.14110 0.15731 0.15854 0.15978 0.15993 Eigenvalues --- 0.16004 0.16007 0.16027 0.16057 0.16114 Eigenvalues --- 0.16131 0.16874 0.20157 0.21895 0.22176 Eigenvalues --- 0.22977 0.22981 0.23441 0.23643 0.23780 Eigenvalues --- 0.23933 0.24310 0.24560 0.24899 0.24998 Eigenvalues --- 0.25095 0.25609 0.25888 0.26382 0.27129 Eigenvalues --- 0.28523 0.29728 0.33112 0.33752 0.34727 Eigenvalues --- 0.34925 0.35461 0.35545 0.35778 0.35870 Eigenvalues --- 0.35882 0.35920 0.35961 0.36126 0.36335 Eigenvalues --- 0.36418 0.36499 0.36644 0.38056 0.40716 Eigenvalues --- 0.41425 0.41602 0.42291 0.42950 0.43210 Eigenvalues --- 0.43779 0.45048 0.45705 0.46297 0.46401 Eigenvalues --- 0.46995 0.47179 0.47440 0.48031 0.49624 Eigenvalues --- 0.50622 0.52322 0.52514 0.53061 0.53406 Eigenvalues --- 0.54278 0.54807 0.55512 0.56957 0.57260 Eigenvalues --- 0.60681 0.66907 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.81462447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08470664D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 0.00000 0.00000 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2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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-3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06569 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.736440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198562 7.362748 1.421517 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761367 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423055 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055222 2.301453 18 6 0 0.533899 9.447134 2.278531 19 6 0 1.343423 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716235 6.910696 13.393871 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742716 9.176967 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344173 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596492 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212614 5.375375 12.012434 39 1 0 0.565097 6.224203 14.213573 40 1 0 0.609980 10.237111 12.692024 41 1 0 1.260076 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030331 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648356 4.716748 4.190186 4.250630 10 N 9.321452 14.613877 11.547616 11.682371 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036911 2.343036 3.624140 2.777663 2.478677 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154556 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773871 7.039623 6.336657 6.296867 26 C 4.664210 10.840411 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403310 8.611847 8.530071 28 C 6.743860 12.227418 9.261406 9.103684 9.038990 29 C 6.300773 11.299162 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861758 7.002002 6.982327 31 C 8.165961 13.535720 10.506209 10.526637 10.454160 32 H 8.272190 5.374256 5.218171 5.589220 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977298 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025187 39 H 6.721670 12.865308 10.424418 9.389950 9.291675 40 H 7.134288 11.659332 8.201117 9.013818 8.989847 41 H 4.953064 9.381378 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257922 3.188211 2.854519 4.632711 12.028710 16 C 4.137482 3.714834 3.436529 5.573322 12.890410 17 C 4.755070 4.278879 4.389132 6.613783 13.684410 18 C 5.455486 4.463163 4.868737 6.853718 13.663353 19 C 5.522124 4.013403 4.463167 6.145720 12.893096 20 C 4.933897 3.323478 3.465962 5.035399 12.093568 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973025 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818491 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382863 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783443 14.346368 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195213 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422657 4.060439 5.615744 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752532 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408454 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040835 6.996531 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605054 8.810098 9.565664 29 C 11.978143 10.952363 8.692634 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782084 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935250 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660484 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215990 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286144 25 C 7.842078 8.841956 9.087639 8.420187 7.400002 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787855 28 C 10.418487 11.292345 11.372655 10.634974 9.745445 29 C 9.486975 10.295891 10.261439 9.451617 8.605319 30 C 8.164804 9.030071 9.062652 8.272151 7.356795 31 C 11.776941 12.603326 12.623060 11.864945 11.028464 32 H 4.726006 4.843610 5.036863 5.002029 4.807881 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052539 12.052029 12.362584 11.763451 10.779392 40 H 9.905862 10.617340 10.443691 9.568373 8.814514 41 H 7.506180 8.302388 8.221526 7.356877 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073557 9.162072 8.905093 9.943365 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532839 5.242864 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778542 9.407318 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182572 12.209909 12.128401 11.000795 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415782 9.528856 8.517126 7.231906 43 H 7.762905 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336388 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302292 6.982999 10.088268 38 H 4.567048 12.447919 9.324238 8.848897 11.452070 39 H 2.665268 14.561045 11.660789 11.026880 13.171032 40 H 2.667109 13.162227 11.397439 10.301412 11.126098 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711362 9.831923 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996646872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644704454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000025 -0.000014 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 432. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2796 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2329. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2862 537. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000956 -0.000000210 -0.000000522 2 9 -0.000001870 0.000002494 0.000000698 3 9 0.000000694 -0.000000025 0.000000262 4 8 -0.000001484 0.000000064 -0.000000556 5 1 -0.000001634 0.000000607 -0.000000304 6 7 -0.000002446 -0.000000290 -0.000001183 7 7 -0.000001036 -0.000000484 -0.000000699 8 7 -0.000001288 -0.000000643 -0.000000907 9 7 0.000000665 -0.000000258 0.000000110 10 7 0.000003737 -0.000000724 0.000001076 11 6 -0.000001747 -0.000000314 -0.000000878 12 6 -0.000002151 -0.000000494 -0.000001122 13 6 -0.000000694 -0.000000792 -0.000000715 14 6 -0.000000719 -0.000000060 -0.000000304 15 6 -0.000000628 0.000000679 0.000000135 16 6 -0.000001318 0.000001285 0.000000206 17 6 -0.000001197 0.000001890 0.000000629 18 6 -0.000000455 0.000001905 0.000000925 19 6 0.000000210 0.000001241 0.000000833 20 6 0.000000118 0.000000708 0.000000444 21 6 0.000000007 -0.000000145 -0.000000118 22 6 -0.000000031 -0.000000211 -0.000000127 23 6 -0.000000363 -0.000000350 -0.000000333 24 6 0.000000479 -0.000000344 0.000000012 25 6 0.000001193 -0.000000427 0.000000218 26 6 0.000001039 -0.000000558 0.000000098 27 6 0.000001701 -0.000000631 0.000000307 28 6 0.000002512 -0.000000591 0.000000648 29 6 0.000002648 -0.000000461 0.000000801 30 6 0.000001994 -0.000000385 0.000000579 31 6 0.000003168 -0.000000650 0.000000910 32 1 -0.000001765 -0.000000163 -0.000000806 33 1 -0.000002491 -0.000000569 -0.000001333 34 1 -0.000001905 0.000001307 -0.000000011 35 1 -0.000000415 0.000002438 0.000001252 36 1 0.000000623 -0.000000170 0.000000152 37 1 -0.000000639 -0.000000391 -0.000000475 38 1 0.000000423 -0.000000605 -0.000000189 39 1 0.000001581 -0.000000732 0.000000212 40 1 0.000003281 -0.000000420 0.000001075 41 1 0.000002101 -0.000000287 0.000000678 42 1 -0.000000079 -0.000000983 -0.000000604 43 1 -0.000000859 -0.000001250 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 113 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 113 DE= -7.28D-12 DEPred=-1.74D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00359 0.00536 0.00628 0.00938 Eigenvalues --- 0.01177 0.01331 0.01518 0.01626 0.01843 Eigenvalues --- 0.01870 0.01903 0.01980 0.02096 0.02118 Eigenvalues --- 0.02128 0.02146 0.02183 0.02189 0.02217 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02350 0.02454 0.02487 0.02504 0.02556 Eigenvalues --- 0.02741 0.03739 0.04835 0.05454 0.05516 Eigenvalues --- 0.05819 0.06401 0.06573 0.07334 0.07466 Eigenvalues --- 0.07924 0.08351 0.09110 0.11614 0.12716 Eigenvalues --- 0.14131 0.15745 0.15858 0.15978 0.15993 Eigenvalues --- 0.16004 0.16007 0.16027 0.16058 0.16115 Eigenvalues --- 0.16131 0.16889 0.20183 0.21891 0.22172 Eigenvalues --- 0.22977 0.22981 0.23435 0.23643 0.23782 Eigenvalues --- 0.23955 0.24317 0.24570 0.24899 0.25000 Eigenvalues --- 0.25109 0.25608 0.25888 0.26382 0.27129 Eigenvalues --- 0.28528 0.29743 0.33110 0.33777 0.34728 Eigenvalues --- 0.34921 0.35487 0.35574 0.35778 0.35870 Eigenvalues --- 0.35883 0.35920 0.35961 0.36127 0.36335 Eigenvalues --- 0.36419 0.36513 0.36648 0.38197 0.40719 Eigenvalues --- 0.41435 0.41581 0.42292 0.42949 0.43200 Eigenvalues --- 0.43780 0.45060 0.45731 0.46309 0.46397 Eigenvalues --- 0.46991 0.47184 0.47440 0.48031 0.49631 Eigenvalues --- 0.50635 0.52321 0.52516 0.53053 0.53416 Eigenvalues --- 0.54324 0.54807 0.55544 0.56950 0.57257 Eigenvalues --- 0.60678 0.66899 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.65746044D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00860467D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 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0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.782041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198561 7.362761 1.421514 3 9 0 2.998698 10.100561 4.847682 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527512 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705050 7.231186 3.459932 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922659 11 6 0 4.921964 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442724 7.513014 4.846435 14 6 0 2.948306 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241149 17 6 0 0.552538 8.055232 2.301451 18 6 0 0.533907 9.447144 2.278530 19 6 0 1.343432 10.150893 3.152193 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749056 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080181 6.438975 12.146543 27 6 0 0.716266 6.910698 13.393879 28 6 0 0.545614 8.283465 13.591491 29 6 0 0.742687 9.176965 12.534281 30 6 0 1.106023 8.695199 11.291787 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095781 0.484972 33 1 0 4.637773 5.109133 3.344172 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156497 9.934288 1.596491 36 1 0 2.603947 8.893404 6.620754 37 1 0 1.641122 4.627631 9.985837 38 1 0 1.212667 5.375380 12.012446 39 1 0 0.565152 6.224207 14.213587 40 1 0 0.609929 10.237106 12.692013 41 1 0 1.260023 9.375409 10.467598 42 1 0 4.721547 8.543474 5.030354 43 1 0 5.030327 6.848473 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085797 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198703 5.434944 4.154622 4.670568 7 N 6.488220 5.219442 3.467848 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648357 4.716748 4.190186 4.250631 10 N 9.321452 14.613881 11.547618 11.682372 11.604961 11 C 7.240079 5.125130 4.666939 4.576388 5.107715 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253504 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517161 16 C 5.036911 2.343036 3.624140 2.777663 2.478676 17 C 6.325409 1.348316 4.080485 4.160329 3.809233 18 C 7.057930 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665681 4.154555 2.853096 2.980787 23 C 1.678652 8.406936 6.564644 4.410238 4.357930 24 C 2.556950 8.548091 6.033688 4.880513 4.865579 25 C 3.983415 9.773874 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388164 7.274276 7.200632 27 C 6.039631 12.015773 9.403309 8.611847 8.530076 28 C 6.743859 12.227421 9.261406 9.103684 9.038992 29 C 6.300772 11.299154 8.063896 8.381267 8.344998 30 C 4.997099 10.044881 6.861760 7.002001 6.982324 31 C 8.165960 13.535723 10.506210 10.526637 10.454161 32 H 8.272191 5.374259 5.218172 5.589221 6.056388 33 H 5.035110 5.671470 5.464564 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051163 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176764 7.628671 5.180606 5.083745 38 H 4.371180 10.867801 8.766475 7.112873 7.025198 39 H 6.721669 12.865329 10.424416 9.389951 9.291683 40 H 7.134288 11.659317 8.201121 9.013818 8.989841 41 H 4.953064 9.381357 5.927250 6.577711 6.589964 42 H 4.888584 6.214923 2.329399 3.293134 4.058865 43 H 3.913120 6.636841 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317779 13 C 3.585136 2.425478 1.438969 4.675069 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188213 2.854520 4.632711 12.028712 16 C 4.137483 3.714836 3.436530 5.573323 12.890412 17 C 4.755071 4.278881 4.389133 6.613784 13.684413 18 C 5.455488 4.463165 4.868738 6.853719 13.663357 19 C 5.522125 4.013405 4.463168 6.145720 12.893099 20 C 4.933898 3.323479 3.465962 5.035399 12.093570 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815461 2.298286 7.751773 24 C 8.848852 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980660 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500716 30 C 10.752892 9.498491 8.742670 2.823515 4.818594 31 C 14.382863 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586462 5.779738 13.116579 35 H 6.248686 5.346471 5.866329 7.783444 14.346372 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195214 8.844830 7.665089 3.329981 7.685825 38 H 11.138331 10.512055 9.422645 4.060437 5.615745 39 H 13.397728 12.566288 11.566929 5.803696 3.480211 40 H 12.605596 11.151705 10.537404 4.841585 3.482304 41 H 10.143555 8.745263 8.097733 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943404 43 H 4.000446 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079625 3.709677 3.553072 2.555290 1.394158 17 C 4.482111 4.662136 4.680224 3.817508 2.385234 18 C 4.844911 5.426229 5.061012 4.342826 2.786690 19 C 4.733432 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569793 2.556672 3.604889 23 C 8.793828 7.197692 5.618532 4.709741 5.822223 24 C 8.972151 7.615486 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016349 26 C 11.447898 10.017791 8.108750 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411799 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978147 10.952367 8.692639 7.912044 8.561595 30 C 10.639405 9.582387 7.353482 6.541967 7.234269 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996859 34 H 4.280665 3.495652 3.790260 2.785854 2.174474 35 H 5.600321 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633355 7.926171 6.525938 5.653247 6.782084 38 H 11.434786 9.860148 8.145824 7.311016 8.350765 39 H 13.580044 12.127109 10.219595 9.409448 10.338417 40 H 12.354890 11.483827 9.146807 8.406742 8.935246 41 H 9.921546 9.028724 6.722765 5.934722 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660484 6.077445 5.482470 4.278970 23 C 6.425016 7.621330 8.215991 7.780279 6.638338 24 C 6.538243 7.625970 7.990115 7.385088 6.286144 25 C 7.842080 8.841958 9.087642 8.420188 7.400003 26 C 8.953584 9.990823 10.330788 9.733754 8.704096 27 C 10.177515 11.152521 11.402535 10.760313 9.787858 28 C 10.418489 11.292348 11.372658 10.634977 9.745447 29 C 9.486970 10.295885 10.261433 9.451614 8.605318 30 C 8.164798 9.030064 9.062645 8.272146 7.356793 31 C 11.776944 12.603329 12.623063 11.864948 11.028466 32 H 4.726008 4.843613 5.036867 5.002031 4.807883 33 H 4.037812 5.143531 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484295 9.157304 8.791686 7.663712 38 H 8.990054 10.095583 10.573036 10.066117 8.992888 39 H 11.052552 12.052045 12.362600 11.763461 10.779397 40 H 9.905853 10.617327 10.443679 9.568365 8.814511 41 H 7.506167 8.302370 8.221509 7.356866 6.481791 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596238 6.235719 6.578191 7.945111 35 H 6.007707 7.073557 9.162073 8.905095 9.943368 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057966 5.875228 7.070109 43 H 2.815468 3.532839 5.242862 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586797 10.937114 11.481710 10.778545 9.407322 34 H 8.941326 10.219995 10.600924 9.782793 8.441396 35 H 11.182585 12.209922 12.128405 11.000787 9.855357 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415774 9.528855 8.517133 7.231914 43 H 7.762893 9.016756 9.382269 8.580197 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985866 5.007186 3.573411 0.000000 35 H 13.336392 5.625360 7.022929 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302292 6.983002 10.088269 38 H 4.567048 12.447912 9.324227 8.848913 11.452091 39 H 2.665268 14.561040 11.660780 11.026893 13.171051 40 H 2.667109 13.162234 11.397445 10.301403 11.126082 41 H 4.583271 10.751607 8.964011 7.896520 9.000856 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432003 10.343422 8.858601 43 H 3.373228 6.062517 7.711340 9.831906 9.115273 41 42 43 41 H 0.000000 42 H 6.499068 0.000000 43 H 6.746326 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995771652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643829259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000026 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2694 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000950 -0.000000234 -0.000000499 2 9 -0.000001867 0.000002492 0.000000699 3 9 0.000000735 0.000000005 0.000000307 4 8 -0.000001506 0.000000067 -0.000000573 5 1 -0.000001633 0.000000598 -0.000000302 6 7 -0.000002461 -0.000000300 -0.000001163 7 7 -0.000001004 -0.000000497 -0.000000702 8 7 -0.000001308 -0.000000630 -0.000000895 9 7 0.000000660 -0.000000267 0.000000106 10 7 0.000003733 -0.000000723 0.000001076 11 6 -0.000001767 -0.000000297 -0.000000876 12 6 -0.000002120 -0.000000503 -0.000001152 13 6 -0.000000712 -0.000000789 -0.000000748 14 6 -0.000000731 -0.000000014 -0.000000319 15 6 -0.000000604 0.000000624 0.000000149 16 6 -0.000001285 0.000001295 0.000000236 17 6 -0.000001219 0.000001905 0.000000612 18 6 -0.000000467 0.000001892 0.000000925 19 6 0.000000188 0.000001307 0.000000804 20 6 0.000000095 0.000000632 0.000000424 21 6 -0.000000006 -0.000000143 -0.000000086 22 6 -0.000000046 -0.000000196 -0.000000119 23 6 -0.000000348 -0.000000342 -0.000000365 24 6 0.000000514 -0.000000342 0.000000004 25 6 0.000001175 -0.000000429 0.000000218 26 6 0.000001036 -0.000000559 0.000000088 27 6 0.000001683 -0.000000629 0.000000314 28 6 0.000002506 -0.000000586 0.000000671 29 6 0.000002664 -0.000000457 0.000000805 30 6 0.000002001 -0.000000388 0.000000573 31 6 0.000003179 -0.000000661 0.000000897 32 1 -0.000001768 -0.000000162 -0.000000805 33 1 -0.000002486 -0.000000570 -0.000001329 34 1 -0.000001897 0.000001302 0.000000006 35 1 -0.000000408 0.000002430 0.000001253 36 1 0.000000613 -0.000000177 0.000000147 37 1 -0.000000639 -0.000000391 -0.000000491 38 1 0.000000406 -0.000000599 -0.000000179 39 1 0.000001575 -0.000000731 0.000000207 40 1 0.000003288 -0.000000419 0.000001076 41 1 0.000002112 -0.000000286 0.000000682 42 1 -0.000000073 -0.000000979 -0.000000603 43 1 -0.000000856 -0.000001252 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003733 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000009 Search for a local minimum. Step number 114 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 114 DE= 2.73D-11 DEPred=-1.78D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00358 0.00536 0.00625 0.00930 Eigenvalues --- 0.01175 0.01329 0.01517 0.01625 0.01843 Eigenvalues --- 0.01869 0.01904 0.01980 0.02097 0.02119 Eigenvalues --- 0.02128 0.02147 0.02183 0.02188 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02350 0.02456 0.02488 0.02504 0.02563 Eigenvalues --- 0.02742 0.03741 0.04838 0.05453 0.05513 Eigenvalues --- 0.05828 0.06389 0.06556 0.07333 0.07444 Eigenvalues --- 0.07918 0.08351 0.09112 0.11612 0.12716 Eigenvalues --- 0.14109 0.15728 0.15853 0.15979 0.15993 Eigenvalues --- 0.16004 0.16007 0.16028 0.16058 0.16115 Eigenvalues --- 0.16130 0.16878 0.20168 0.21902 0.22185 Eigenvalues --- 0.22971 0.22982 0.23438 0.23642 0.23780 Eigenvalues --- 0.23931 0.24312 0.24563 0.24900 0.24998 Eigenvalues --- 0.25095 0.25613 0.25888 0.26383 0.27139 Eigenvalues --- 0.28528 0.29755 0.33108 0.33763 0.34725 Eigenvalues --- 0.34922 0.35461 0.35543 0.35779 0.35870 Eigenvalues --- 0.35883 0.35918 0.35961 0.36125 0.36335 Eigenvalues --- 0.36419 0.36506 0.36647 0.38030 0.40725 Eigenvalues --- 0.41426 0.41605 0.42292 0.42951 0.43234 Eigenvalues --- 0.43788 0.45062 0.45701 0.46301 0.46394 Eigenvalues --- 0.46986 0.47182 0.47440 0.48031 0.49629 Eigenvalues --- 0.50629 0.52316 0.52511 0.53046 0.53402 Eigenvalues --- 0.54289 0.54811 0.55424 0.56940 0.57260 Eigenvalues --- 0.60681 0.66896 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.80594434D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07108965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 0.00000 0.00000 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2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 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0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20334 -0.00000 0.00000 0.00000 0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.883956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198562 7.362748 1.421517 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761367 5.897940 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561550 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423055 12 6 0 4.727330 6.046983 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552535 8.055222 2.301453 18 6 0 0.533899 9.447134 2.278531 19 6 0 1.343423 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716236 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742716 9.176967 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344173 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156507 9.934276 1.596492 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212614 5.375375 12.012434 39 1 0 0.565097 6.224203 14.213573 40 1 0 0.609980 10.237111 12.692024 41 1 0 1.260076 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030331 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085797 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670568 7 N 6.488220 5.219440 3.467847 4.010945 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648356 4.716748 4.190186 4.250630 10 N 9.321452 14.613877 11.547616 11.682371 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036911 2.343036 3.624140 2.777663 2.478677 17 C 6.325408 1.348316 4.080485 4.160329 3.809234 18 C 7.057930 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693052 22 C 1.766830 6.665680 4.154556 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410237 4.357929 24 C 2.556950 8.548089 6.033688 4.880513 4.865578 25 C 3.983416 9.773871 7.039623 6.336657 6.296867 26 C 4.664210 10.840411 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403310 8.611847 8.530071 28 C 6.743860 12.227418 9.261405 9.103684 9.038990 29 C 6.300773 11.299162 8.063893 8.381267 8.345000 30 C 4.997099 10.044890 6.861758 7.002002 6.982327 31 C 8.165961 13.535720 10.506209 10.526637 10.454160 32 H 8.272190 5.374256 5.218171 5.589220 6.056387 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747763 2.553789 4.517452 2.435113 1.977298 35 H 8.051163 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176763 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025187 39 H 6.721670 12.865308 10.424418 9.389950 9.291675 40 H 7.134288 11.659333 8.201117 9.013818 8.989847 41 H 4.953064 9.381378 5.927245 6.577712 6.589971 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675069 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257922 3.188212 2.854519 4.632711 12.028710 16 C 4.137482 3.714834 3.436529 5.573322 12.890410 17 C 4.755070 4.278879 4.389132 6.613783 13.684410 18 C 5.455486 4.463163 4.868737 6.853718 13.663353 19 C 5.522124 4.013403 4.463167 6.145720 12.893096 20 C 4.933897 3.323478 3.465962 5.035399 12.093568 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973025 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382863 13.176734 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985873 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783443 14.346368 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195213 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422657 4.060439 5.615744 39 H 13.397734 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709676 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844908 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040835 6.996531 6.141263 7.016348 26 C 11.447902 10.017796 8.108759 7.268901 8.217833 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605054 8.810098 9.565664 29 C 11.978143 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782084 38 H 11.434794 9.860159 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935250 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660484 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215990 7.780279 6.638337 24 C 6.538242 7.625968 7.990113 7.385087 6.286144 25 C 7.842078 8.841956 9.087640 8.420187 7.400002 26 C 8.953575 9.990811 10.330777 9.733747 8.704092 27 C 10.177507 11.152510 11.402524 10.760306 9.787855 28 C 10.418487 11.292346 11.372655 10.634975 9.745445 29 C 9.486975 10.295891 10.261439 9.451617 8.605319 30 C 8.164804 9.030071 9.062652 8.272151 7.356795 31 C 11.776941 12.603326 12.623060 11.864945 11.028464 32 H 4.726006 4.843610 5.036863 5.002029 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280777 8.484293 9.157303 8.791685 7.663712 38 H 8.990040 10.095565 10.573019 10.066106 8.992883 39 H 11.052539 12.052029 12.362584 11.763451 10.779392 40 H 9.905862 10.617340 10.443691 9.568373 8.814514 41 H 7.506180 8.302388 8.221526 7.356877 6.481797 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945109 35 H 6.007707 7.073557 9.162072 8.905094 9.943365 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070110 43 H 2.815468 3.532839 5.242863 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778542 9.407318 34 H 8.941317 10.219986 10.600922 9.782797 8.441401 35 H 11.182572 12.209909 12.128401 11.000795 9.855367 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415782 9.528856 8.517126 7.231906 43 H 7.762905 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985864 5.007184 3.573411 0.000000 35 H 13.336388 5.625356 7.022929 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302292 6.983000 10.088268 38 H 4.567048 12.447919 9.324238 8.848897 11.452070 39 H 2.665268 14.561045 11.660789 11.026880 13.171032 40 H 2.667109 13.162227 11.397439 10.301412 11.126098 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432020 10.343436 8.858588 43 H 3.373228 6.062518 7.711362 9.831923 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996563481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644621065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000026 -0.000014 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2796 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000210 -0.000000525 2 9 -0.000001869 0.000002495 0.000000699 3 9 0.000000695 -0.000000027 0.000000263 4 8 -0.000001486 0.000000062 -0.000000554 5 1 -0.000001634 0.000000607 -0.000000305 6 7 -0.000002450 -0.000000293 -0.000001184 7 7 -0.000001041 -0.000000485 -0.000000699 8 7 -0.000001287 -0.000000642 -0.000000908 9 7 0.000000666 -0.000000255 0.000000109 10 7 0.000003737 -0.000000724 0.000001077 11 6 -0.000001743 -0.000000313 -0.000000874 12 6 -0.000002150 -0.000000493 -0.000001123 13 6 -0.000000696 -0.000000790 -0.000000717 14 6 -0.000000720 -0.000000062 -0.000000301 15 6 -0.000000627 0.000000682 0.000000136 16 6 -0.000001318 0.000001283 0.000000205 17 6 -0.000001199 0.000001885 0.000000628 18 6 -0.000000456 0.000001909 0.000000924 19 6 0.000000211 0.000001239 0.000000835 20 6 0.000000121 0.000000710 0.000000443 21 6 0.000000008 -0.000000147 -0.000000118 22 6 -0.000000031 -0.000000211 -0.000000130 23 6 -0.000000364 -0.000000350 -0.000000335 24 6 0.000000480 -0.000000344 0.000000014 25 6 0.000001192 -0.000000426 0.000000219 26 6 0.000001038 -0.000000558 0.000000100 27 6 0.000001701 -0.000000627 0.000000307 28 6 0.000002512 -0.000000591 0.000000648 29 6 0.000002648 -0.000000462 0.000000803 30 6 0.000001994 -0.000000384 0.000000581 31 6 0.000003169 -0.000000653 0.000000906 32 1 -0.000001765 -0.000000163 -0.000000806 33 1 -0.000002491 -0.000000569 -0.000001333 34 1 -0.000001905 0.000001307 -0.000000011 35 1 -0.000000416 0.000002439 0.000001251 36 1 0.000000623 -0.000000169 0.000000152 37 1 -0.000000640 -0.000000391 -0.000000474 38 1 0.000000423 -0.000000606 -0.000000189 39 1 0.000001581 -0.000000732 0.000000212 40 1 0.000003281 -0.000000421 0.000001074 41 1 0.000002101 -0.000000287 0.000000678 42 1 -0.000000079 -0.000000981 -0.000000603 43 1 -0.000000859 -0.000001250 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 Search for a local minimum. Step number 115 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 115 DE= -6.82D-12 DEPred=-1.88D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00099 0.00365 0.00541 0.00626 0.00942 Eigenvalues --- 0.01177 0.01330 0.01517 0.01626 0.01843 Eigenvalues --- 0.01872 0.01905 0.01982 0.02096 0.02119 Eigenvalues --- 0.02129 0.02147 0.02183 0.02189 0.02217 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02351 0.02454 0.02488 0.02504 0.02558 Eigenvalues --- 0.02743 0.03748 0.04837 0.05455 0.05513 Eigenvalues --- 0.05819 0.06398 0.06569 0.07331 0.07470 Eigenvalues --- 0.07923 0.08351 0.09114 0.11609 0.12717 Eigenvalues --- 0.14126 0.15739 0.15860 0.15980 0.15993 Eigenvalues --- 0.16004 0.16007 0.16028 0.16059 0.16116 Eigenvalues --- 0.16131 0.16891 0.20181 0.21901 0.22181 Eigenvalues --- 0.22973 0.22982 0.23432 0.23648 0.23782 Eigenvalues --- 0.23956 0.24321 0.24573 0.24900 0.25000 Eigenvalues --- 0.25110 0.25608 0.25889 0.26386 0.27136 Eigenvalues --- 0.28535 0.29770 0.33114 0.33797 0.34729 Eigenvalues --- 0.34919 0.35487 0.35573 0.35780 0.35870 Eigenvalues --- 0.35883 0.35918 0.35960 0.36127 0.36335 Eigenvalues --- 0.36419 0.36519 0.36653 0.38190 0.40732 Eigenvalues --- 0.41433 0.41630 0.42293 0.42951 0.43241 Eigenvalues --- 0.43791 0.45071 0.45725 0.46313 0.46391 Eigenvalues --- 0.46985 0.47186 0.47442 0.48032 0.49637 Eigenvalues --- 0.50639 0.52318 0.52513 0.53045 0.53411 Eigenvalues --- 0.54323 0.54811 0.55503 0.56932 0.57255 Eigenvalues --- 0.60681 0.66906 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.66422590D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.86123271D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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=-1.879406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762456 2 9 0 -0.198560 7.362761 1.421513 3 9 0 2.998698 10.100561 4.847682 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527512 7 7 0 4.819755 8.234193 2.561552 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921964 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442724 7.513014 4.846435 14 6 0 2.948305 7.290978 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241149 17 6 0 0.552538 8.055232 2.301451 18 6 0 0.533908 9.447144 2.278530 19 6 0 1.343433 10.150894 3.152193 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793050 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749056 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080182 6.438975 12.146544 27 6 0 0.716268 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742686 9.176965 12.534281 30 6 0 1.106022 8.695199 11.291787 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095780 0.484972 33 1 0 4.637772 5.109133 3.344172 34 1 0 1.259816 6.266851 3.208679 35 1 0 -0.156496 9.934289 1.596490 36 1 0 2.603947 8.893404 6.620754 37 1 0 1.641121 4.627631 9.985837 38 1 0 1.212669 5.375380 12.012447 39 1 0 0.565154 6.224207 14.213588 40 1 0 0.609927 10.237106 12.692012 41 1 0 1.260020 9.375409 10.467597 42 1 0 4.721547 8.543473 5.030354 43 1 0 5.030327 6.848473 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219442 3.467848 4.010946 4.630961 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613881 11.547618 11.682372 11.604961 11 C 7.240079 5.125130 4.666938 4.576388 5.107715 12 C 5.576321 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770112 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517161 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325409 1.348316 4.080485 4.160329 3.809233 18 C 7.057930 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665681 4.154555 2.853096 2.980787 23 C 1.678652 8.406936 6.564644 4.410237 4.357931 24 C 2.556950 8.548091 6.033688 4.880513 4.865579 25 C 3.983415 9.773874 7.039623 6.336657 6.296869 26 C 4.664210 10.840426 8.388164 7.274276 7.200632 27 C 6.039631 12.015774 9.403309 8.611847 8.530076 28 C 6.743859 12.227422 9.261407 9.103684 9.038992 29 C 6.300772 11.299154 8.063896 8.381267 8.344998 30 C 4.997099 10.044881 6.861761 7.002001 6.982324 31 C 8.165960 13.535724 10.506211 10.526637 10.454161 32 H 8.272191 5.374259 5.218172 5.589221 6.056388 33 H 5.035110 5.671470 5.464563 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051163 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176765 7.628671 5.180606 5.083745 38 H 4.371180 10.867802 8.766475 7.112873 7.025198 39 H 6.721669 12.865331 10.424416 9.389951 9.291684 40 H 7.134288 11.659316 8.201121 9.013818 8.989841 41 H 4.953064 9.381356 5.927250 6.577711 6.589963 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913120 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675069 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188213 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573323 12.890413 17 C 4.755071 4.278881 4.389133 6.613784 13.684414 18 C 5.455487 4.463165 4.868738 6.853720 13.663358 19 C 5.522124 4.013404 4.463168 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035399 12.093570 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793430 4.841198 1.339901 8.877942 23 C 8.460968 7.939847 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444102 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980660 11.829212 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500716 30 C 10.752892 9.498491 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116579 35 H 6.248686 5.346471 5.866328 7.783444 14.346373 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195214 8.844829 7.665089 3.329981 7.685825 38 H 11.138331 10.512054 9.422645 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605596 11.151705 10.537404 4.841585 3.482304 41 H 10.143556 8.745263 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000446 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482111 4.662136 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569793 2.556672 3.604889 23 C 8.793828 7.197692 5.618532 4.709741 5.822223 24 C 8.972150 7.615486 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016349 26 C 11.447897 10.017790 8.108750 7.268900 8.217837 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978147 10.952367 8.692639 7.912044 8.561595 30 C 10.639405 9.582387 7.353482 6.541967 7.234269 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280665 3.495651 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633355 7.926171 6.525938 5.653247 6.782084 38 H 11.434785 9.860148 8.145824 7.311016 8.350765 39 H 13.580044 12.127109 10.219594 9.409448 10.338418 40 H 12.354890 11.483827 9.146807 8.406742 8.935246 41 H 9.921547 9.028724 6.722765 5.934723 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660484 6.077445 5.482470 4.278971 23 C 6.425016 7.621330 8.215992 7.780279 6.638338 24 C 6.538243 7.625970 7.990115 7.385088 6.286144 25 C 7.842080 8.841959 9.087642 8.420189 7.400003 26 C 8.953584 9.990824 10.330789 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292349 11.372659 10.634977 9.745447 29 C 9.486971 10.295885 10.261433 9.451614 8.605318 30 C 8.164798 9.030064 9.062645 8.272146 7.356793 31 C 11.776944 12.603330 12.623064 11.864948 11.028466 32 H 4.726008 4.843613 5.036866 5.002031 4.807883 33 H 4.037811 5.143531 6.065941 6.025685 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854605 4.842169 3.898858 2.685429 37 H 7.280778 8.484295 9.157304 8.791686 7.663712 38 H 8.990055 10.095584 10.573037 10.066118 8.992888 39 H 11.052552 12.052046 12.362601 11.763462 10.779398 40 H 9.905853 10.617327 10.443679 9.568365 8.814511 41 H 7.506166 8.302370 8.221509 7.356866 6.481791 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596238 6.235719 6.578191 7.945111 35 H 6.007708 7.073557 9.162074 8.905096 9.943368 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532839 5.242862 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586797 10.937113 11.481710 10.778545 9.407322 34 H 8.941327 10.219995 10.600925 9.782793 8.441396 35 H 11.182586 12.209923 12.128405 11.000788 9.855358 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231914 43 H 7.762892 9.016755 9.382269 8.580197 7.254626 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985866 5.007186 3.573410 0.000000 35 H 13.336393 5.625359 7.022929 4.249140 0.000000 36 H 8.609978 6.650589 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302292 6.983002 10.088270 38 H 4.567048 12.447911 9.324226 8.848914 11.452092 39 H 2.665268 14.561040 11.660780 11.026894 13.171053 40 H 2.667109 13.162234 11.397445 10.301402 11.126082 41 H 4.583271 10.751607 8.964011 7.896520 9.000856 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432002 10.343422 8.858601 43 H 3.373228 6.062517 7.711339 9.831906 9.115273 41 42 43 41 H 0.000000 42 H 6.499069 0.000000 43 H 6.746327 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995851576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643909177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3202 1102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1708 197. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000000235 -0.000000494 2 9 -0.000001866 0.000002491 0.000000698 3 9 0.000000737 0.000000007 0.000000308 4 8 -0.000001509 0.000000066 -0.000000573 5 1 -0.000001629 0.000000599 -0.000000302 6 7 -0.000002456 -0.000000300 -0.000001163 7 7 -0.000000997 -0.000000499 -0.000000701 8 7 -0.000001313 -0.000000632 -0.000000898 9 7 0.000000660 -0.000000268 0.000000101 10 7 0.000003732 -0.000000722 0.000001077 11 6 -0.000001773 -0.000000294 -0.000000879 12 6 -0.000002119 -0.000000503 -0.000001150 13 6 -0.000000716 -0.000000790 -0.000000745 14 6 -0.000000723 -0.000000011 -0.000000320 15 6 -0.000000604 0.000000621 0.000000152 16 6 -0.000001285 0.000001299 0.000000236 17 6 -0.000001222 0.000001905 0.000000610 18 6 -0.000000465 0.000001891 0.000000927 19 6 0.000000189 0.000001311 0.000000804 20 6 0.000000087 0.000000631 0.000000422 21 6 -0.000000010 -0.000000144 -0.000000086 22 6 -0.000000049 -0.000000192 -0.000000114 23 6 -0.000000346 -0.000000340 -0.000000368 24 6 0.000000511 -0.000000345 0.000000004 25 6 0.000001176 -0.000000428 0.000000218 26 6 0.000001036 -0.000000561 0.000000085 27 6 0.000001682 -0.000000631 0.000000316 28 6 0.000002504 -0.000000586 0.000000672 29 6 0.000002663 -0.000000454 0.000000804 30 6 0.000002003 -0.000000389 0.000000572 31 6 0.000003182 -0.000000661 0.000000898 32 1 -0.000001767 -0.000000162 -0.000000805 33 1 -0.000002487 -0.000000569 -0.000001329 34 1 -0.000001897 0.000001303 0.000000006 35 1 -0.000000408 0.000002429 0.000001254 36 1 0.000000615 -0.000000177 0.000000146 37 1 -0.000000638 -0.000000391 -0.000000492 38 1 0.000000406 -0.000000598 -0.000000179 39 1 0.000001575 -0.000000731 0.000000207 40 1 0.000003288 -0.000000419 0.000001076 41 1 0.000002112 -0.000000287 0.000000682 42 1 -0.000000072 -0.000000981 -0.000000604 43 1 -0.000000856 -0.000001251 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 116 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 116 DE= 2.09D-11 DEPred=-1.88D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00359 0.00541 0.00623 0.00931 Eigenvalues --- 0.01176 0.01329 0.01516 0.01625 0.01843 Eigenvalues --- 0.01870 0.01904 0.01981 0.02097 0.02119 Eigenvalues --- 0.02129 0.02147 0.02183 0.02188 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02350 0.02456 0.02488 0.02504 0.02564 Eigenvalues --- 0.02745 0.03742 0.04838 0.05455 0.05510 Eigenvalues --- 0.05828 0.06385 0.06551 0.07329 0.07436 Eigenvalues --- 0.07918 0.08351 0.09114 0.11610 0.12716 Eigenvalues --- 0.14093 0.15724 0.15855 0.15979 0.15993 Eigenvalues --- 0.16004 0.16007 0.16028 0.16058 0.16116 Eigenvalues --- 0.16130 0.16882 0.20168 0.21899 0.22178 Eigenvalues --- 0.22967 0.22983 0.23435 0.23644 0.23781 Eigenvalues --- 0.23931 0.24313 0.24565 0.24900 0.24998 Eigenvalues --- 0.25096 0.25614 0.25889 0.26388 0.27141 Eigenvalues --- 0.28533 0.29774 0.33117 0.33772 0.34726 Eigenvalues --- 0.34919 0.35461 0.35544 0.35779 0.35870 Eigenvalues --- 0.35883 0.35917 0.35960 0.36127 0.36335 Eigenvalues --- 0.36419 0.36510 0.36649 0.38027 0.40729 Eigenvalues --- 0.41426 0.41613 0.42292 0.42952 0.43263 Eigenvalues --- 0.43796 0.45066 0.45694 0.46303 0.46389 Eigenvalues --- 0.46981 0.47184 0.47442 0.48026 0.49634 Eigenvalues --- 0.50630 0.52311 0.52509 0.53046 0.53397 Eigenvalues --- 0.54283 0.54813 0.55412 0.56924 0.57254 Eigenvalues --- 0.60682 0.66885 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.98134104D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09432335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06633 0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 0.00000 0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20334 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00645 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 -0.00000 0.00000 -0.00003 -0.00003 0.06567 D82 -3.07485 -0.00000 0.00000 -0.00003 -0.00003 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.130514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762459 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998689 10.100562 4.847680 4 8 0 2.761367 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579990 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442725 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345457 3.241151 17 6 0 0.552534 8.055222 2.301453 18 6 0 0.533899 9.447134 2.278532 19 6 0 1.343422 10.150887 3.152193 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323457 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716235 6.910696 13.393871 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742716 9.176967 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042445 8.095786 0.484969 33 1 0 4.637782 5.109139 3.344173 34 1 0 1.259820 6.266845 3.208682 35 1 0 -0.156508 9.934276 1.596492 36 1 0 2.603945 8.893405 6.620754 37 1 0 1.641136 4.627630 9.985839 38 1 0 1.212613 5.375375 12.012433 39 1 0 0.565097 6.224203 14.213573 40 1 0 0.609981 10.237111 12.692024 41 1 0 1.260076 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030331 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154621 4.670567 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682371 11.604959 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253505 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517161 16 C 5.036911 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720907 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154556 2.853096 2.980786 23 C 1.678652 8.406934 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983416 9.773871 7.039623 6.336657 6.296867 26 C 4.664210 10.840410 8.388166 7.274276 7.200625 27 C 6.039632 12.015759 9.403310 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299161 8.063893 8.381267 8.345001 30 C 4.997099 10.044890 6.861758 7.002002 6.982327 31 C 8.165961 13.535719 10.506209 10.526637 10.454160 32 H 8.272190 5.374256 5.218171 5.589220 6.056386 33 H 5.035111 5.671471 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051162 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867776 8.766479 7.112873 7.025187 39 H 6.721670 12.865308 10.424418 9.389950 9.291675 40 H 7.134288 11.659332 8.201117 9.013818 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137482 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389132 6.613783 13.684409 18 C 5.455487 4.463163 4.868737 6.853718 13.663353 19 C 5.522124 4.013403 4.463167 6.145720 12.893096 20 C 4.933897 3.323478 3.465962 5.035399 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818491 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204591 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116576 35 H 6.248685 5.346469 5.866328 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195213 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615744 39 H 13.397734 12.566297 11.566938 5.803696 3.480211 40 H 12.605590 11.151696 10.537395 4.841583 3.482304 41 H 10.143548 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000447 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040835 6.996531 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565664 29 C 11.978143 10.952363 8.692634 7.912043 8.561597 30 C 10.639401 9.582383 7.353475 6.541965 7.234272 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600318 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434794 9.860159 8.145840 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483820 9.146797 8.406739 8.935250 41 H 9.921538 9.028715 6.722751 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482470 4.278970 23 C 6.425014 7.621328 8.215990 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420187 7.400001 26 C 8.953575 9.990811 10.330776 9.733747 8.704092 27 C 10.177507 11.152510 11.402523 10.760306 9.787854 28 C 10.418487 11.292345 11.372655 10.634974 9.745445 29 C 9.486975 10.295891 10.261438 9.451617 8.605318 30 C 8.164803 9.030071 9.062652 8.272150 7.356795 31 C 11.776941 12.603325 12.623059 11.864944 11.028464 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037812 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157302 8.791685 7.663711 38 H 8.990039 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779392 40 H 9.905862 10.617340 10.443691 9.568372 8.814514 41 H 7.506179 8.302387 8.221526 7.356877 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211694 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073557 9.162071 8.905093 9.943365 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778542 9.407318 34 H 8.941316 10.219985 10.600921 9.782797 8.441401 35 H 11.182571 12.209908 12.128400 11.000794 9.855366 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517126 7.231906 43 H 7.762906 9.016767 9.382271 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336387 5.625356 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302292 6.982999 10.088268 38 H 4.567048 12.447919 9.324238 8.848897 11.452069 39 H 2.665268 14.561045 11.660789 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126097 41 H 4.583271 10.751599 8.964003 7.896533 9.000876 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432021 10.343436 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746307 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996600182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644657767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3314 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 -0.000000208 -0.000000528 2 9 -0.000001871 0.000002495 0.000000698 3 9 0.000000692 -0.000000028 0.000000263 4 8 -0.000001482 0.000000065 -0.000000556 5 1 -0.000001636 0.000000608 -0.000000304 6 7 -0.000002452 -0.000000292 -0.000001184 7 7 -0.000001043 -0.000000482 -0.000000698 8 7 -0.000001290 -0.000000640 -0.000000909 9 7 0.000000665 -0.000000255 0.000000112 10 7 0.000003738 -0.000000724 0.000001076 11 6 -0.000001740 -0.000000315 -0.000000872 12 6 -0.000002149 -0.000000494 -0.000001121 13 6 -0.000000693 -0.000000791 -0.000000717 14 6 -0.000000726 -0.000000069 -0.000000300 15 6 -0.000000628 0.000000687 0.000000132 16 6 -0.000001319 0.000001281 0.000000205 17 6 -0.000001196 0.000001887 0.000000631 18 6 -0.000000459 0.000001908 0.000000923 19 6 0.000000212 0.000001237 0.000000835 20 6 0.000000126 0.000000709 0.000000444 21 6 0.000000011 -0.000000145 -0.000000119 22 6 -0.000000029 -0.000000214 -0.000000134 23 6 -0.000000364 -0.000000352 -0.000000332 24 6 0.000000481 -0.000000343 0.000000015 25 6 0.000001192 -0.000000426 0.000000219 26 6 0.000001038 -0.000000557 0.000000103 27 6 0.000001702 -0.000000626 0.000000306 28 6 0.000002514 -0.000000591 0.000000647 29 6 0.000002648 -0.000000465 0.000000804 30 6 0.000001993 -0.000000383 0.000000582 31 6 0.000003167 -0.000000653 0.000000906 32 1 -0.000001766 -0.000000163 -0.000000806 33 1 -0.000002492 -0.000000570 -0.000001333 34 1 -0.000001905 0.000001307 -0.000000012 35 1 -0.000000415 0.000002440 0.000001250 36 1 0.000000623 -0.000000169 0.000000153 37 1 -0.000000641 -0.000000391 -0.000000474 38 1 0.000000423 -0.000000606 -0.000000189 39 1 0.000001581 -0.000000732 0.000000212 40 1 0.000003281 -0.000000421 0.000001074 41 1 0.000002101 -0.000000287 0.000000678 42 1 -0.000000080 -0.000000980 -0.000000603 43 1 -0.000000859 -0.000001251 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000010 Search for a local minimum. Step number 117 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 117 DE= -5.23D-11 DEPred=-2.13D-12 R= 2.45D+01 Trust test= 2.45D+01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00102 0.00361 0.00548 0.00623 0.00937 Eigenvalues --- 0.01177 0.01330 0.01518 0.01626 0.01843 Eigenvalues --- 0.01872 0.01905 0.01982 0.02096 0.02119 Eigenvalues --- 0.02129 0.02147 0.02183 0.02189 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02351 0.02453 0.02488 0.02504 0.02558 Eigenvalues --- 0.02746 0.03743 0.04838 0.05459 0.05513 Eigenvalues --- 0.05819 0.06386 0.06564 0.07317 0.07454 Eigenvalues --- 0.07920 0.08351 0.09110 0.11608 0.12717 Eigenvalues --- 0.14085 0.15736 0.15863 0.15980 0.15992 Eigenvalues --- 0.16004 0.16007 0.16029 0.16058 0.16117 Eigenvalues --- 0.16131 0.16885 0.20172 0.21894 0.22173 Eigenvalues --- 0.22972 0.22982 0.23426 0.23651 0.23782 Eigenvalues --- 0.23966 0.24328 0.24583 0.24900 0.24999 Eigenvalues --- 0.25112 0.25609 0.25891 0.26391 0.27138 Eigenvalues --- 0.28542 0.29782 0.33120 0.33804 0.34733 Eigenvalues --- 0.34920 0.35488 0.35575 0.35780 0.35870 Eigenvalues --- 0.35883 0.35917 0.35961 0.36129 0.36335 Eigenvalues --- 0.36419 0.36522 0.36655 0.38197 0.40730 Eigenvalues --- 0.41433 0.41607 0.42294 0.42951 0.43256 Eigenvalues --- 0.43796 0.45075 0.45723 0.46315 0.46388 Eigenvalues --- 0.46984 0.47188 0.47443 0.48027 0.49643 Eigenvalues --- 0.50637 0.52313 0.52513 0.53033 0.53410 Eigenvalues --- 0.54313 0.54810 0.55507 0.56919 0.57253 Eigenvalues --- 0.60681 0.66895 1.28821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.83187366D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02230602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00645 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00003 0.00003 -3.08650 D80 0.05611 0.00000 0.00000 0.00003 0.00003 0.05614 D81 0.06567 0.00000 0.00000 0.00003 0.00003 0.06570 D82 -3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.985202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234290 5.342314 7.762457 2 9 0 -0.198560 7.362761 1.421512 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021247 6 7 0 4.873585 6.227592 1.527512 7 7 0 4.819755 8.234193 2.561553 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921964 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345464 3.241148 17 6 0 0.552538 8.055232 2.301450 18 6 0 0.533908 9.447144 2.278529 19 6 0 1.343433 10.150894 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594257 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080183 6.438975 12.146544 27 6 0 0.716268 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742686 9.176964 12.534281 30 6 0 1.106022 8.695199 11.291787 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095781 0.484972 33 1 0 4.637772 5.109133 3.344173 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934289 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641121 4.627631 9.985837 38 1 0 1.212670 5.375380 12.012447 39 1 0 0.565155 6.224207 14.213588 40 1 0 0.609927 10.237106 12.692012 41 1 0 1.260020 9.375409 10.467597 42 1 0 4.721547 8.543473 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154622 4.670568 7 N 6.488220 5.219442 3.467848 4.010946 4.630961 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682372 11.604961 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576321 5.288097 4.849024 3.003234 3.661429 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812080 19 C 6.720908 3.625835 2.370046 4.883944 4.843797 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410238 4.357930 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840427 8.388164 7.274276 7.200632 27 C 6.039631 12.015775 9.403309 8.611847 8.530076 28 C 6.743859 12.227423 9.261407 9.103684 9.038992 29 C 6.300772 11.299155 8.063896 8.381267 8.344998 30 C 4.997099 10.044882 6.861761 7.002001 6.982323 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374258 5.218172 5.589221 6.056388 33 H 5.035110 5.671469 5.464563 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176766 7.628671 5.180606 5.083745 38 H 4.371180 10.867803 8.766475 7.112873 7.025198 39 H 6.721670 12.865332 10.424416 9.389951 9.291683 40 H 7.134288 11.659317 8.201121 9.013818 8.989841 41 H 4.953064 9.381357 5.927250 6.577711 6.589963 42 H 4.888584 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188212 2.854520 4.632712 12.028713 16 C 4.137483 3.714835 3.436530 5.573324 12.890414 17 C 4.755070 4.278881 4.389132 6.613785 13.684415 18 C 5.455487 4.463164 4.868737 6.853720 13.663359 19 C 5.522124 4.013404 4.463167 6.145721 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460968 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444102 9.445871 3.705409 4.818492 27 C 12.592085 11.658883 10.709640 4.844330 3.498967 28 C 12.980659 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815111 10.091094 4.204593 3.500716 30 C 10.752892 9.498491 8.742670 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195214 8.844829 7.665089 3.329981 7.685825 38 H 11.138331 10.512054 9.422644 4.060437 5.615745 39 H 13.397727 12.566288 11.566928 5.803696 3.480211 40 H 12.605596 11.151705 10.537404 4.841585 3.482304 41 H 10.143556 8.745263 8.097733 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592077 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426228 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462060 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615486 5.676485 4.774008 5.742965 25 C 10.327916 9.040834 6.996530 6.141263 7.016350 26 C 11.447897 10.017790 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978147 10.952367 8.692639 7.912044 8.561596 30 C 10.639405 9.582387 7.353482 6.541967 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280664 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525937 5.653247 6.782085 38 H 11.434785 9.860148 8.145823 7.311016 8.350766 39 H 13.580044 12.127109 10.219594 9.409448 10.338418 40 H 12.354890 11.483827 9.146807 8.406742 8.935246 41 H 9.921546 9.028724 6.722765 5.934723 6.503998 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953585 9.990825 10.330790 9.733756 8.704097 27 C 10.177517 11.152523 11.402537 10.760315 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486971 10.295886 10.261434 9.451615 8.605318 30 C 8.164799 9.030065 9.062646 8.272147 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726008 4.843612 5.036865 5.002030 4.807883 33 H 4.037811 5.143530 6.065940 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663712 38 H 8.990055 10.095585 10.573038 10.066119 8.992889 39 H 11.052553 12.052047 12.362602 11.763463 10.779398 40 H 9.905854 10.617328 10.443680 9.568366 8.814512 41 H 7.506167 8.302371 8.221510 7.356867 6.481792 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133109 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441814 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586796 10.937113 11.481710 10.778545 9.407322 34 H 8.941328 10.219996 10.600925 9.782793 8.441396 35 H 11.182587 12.209924 12.128407 11.000789 9.855359 36 H 6.235417 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528855 8.517133 7.231914 43 H 7.762891 9.016755 9.382268 8.580197 7.254625 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007186 3.573410 0.000000 35 H 13.336394 5.625358 7.022928 4.249140 0.000000 36 H 8.609978 6.650589 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302292 6.983002 10.088271 38 H 4.567048 12.447911 9.324226 8.848914 11.452093 39 H 2.665268 14.561040 11.660780 11.026895 13.171054 40 H 2.667109 13.162234 11.397445 10.301403 11.126084 41 H 4.583271 10.751607 8.964011 7.896520 9.000857 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432001 10.343421 8.858601 43 H 3.373228 6.062516 7.711339 9.831905 9.115273 41 42 43 41 H 0.000000 42 H 6.499069 0.000000 43 H 6.746326 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995791344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643848941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000027 0.000015 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2316 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2704 1701. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000953 -0.000000236 -0.000000490 2 9 -0.000001864 0.000002490 0.000000697 3 9 0.000000737 0.000000006 0.000000306 4 8 -0.000001515 0.000000060 -0.000000570 5 1 -0.000001626 0.000000598 -0.000000306 6 7 -0.000002453 -0.000000302 -0.000001165 7 7 -0.000000993 -0.000000502 -0.000000703 8 7 -0.000001311 -0.000000638 -0.000000902 9 7 0.000000661 -0.000000265 0.000000093 10 7 0.000003730 -0.000000722 0.000001078 11 6 -0.000001778 -0.000000289 -0.000000881 12 6 -0.000002120 -0.000000500 -0.000001145 13 6 -0.000000723 -0.000000788 -0.000000742 14 6 -0.000000714 -0.000000003 -0.000000317 15 6 -0.000000604 0.000000614 0.000000158 16 6 -0.000001284 0.000001302 0.000000236 17 6 -0.000001226 0.000001901 0.000000607 18 6 -0.000000462 0.000001895 0.000000928 19 6 0.000000189 0.000001313 0.000000806 20 6 0.000000085 0.000000635 0.000000422 21 6 -0.000000012 -0.000000146 -0.000000092 22 6 -0.000000051 -0.000000191 -0.000000106 23 6 -0.000000345 -0.000000338 -0.000000374 24 6 0.000000508 -0.000000348 0.000000008 25 6 0.000001176 -0.000000426 0.000000219 26 6 0.000001037 -0.000000564 0.000000081 27 6 0.000001681 -0.000000631 0.000000320 28 6 0.000002504 -0.000000588 0.000000671 29 6 0.000002663 -0.000000450 0.000000804 30 6 0.000002005 -0.000000391 0.000000571 31 6 0.000003183 -0.000000661 0.000000898 32 1 -0.000001767 -0.000000162 -0.000000805 33 1 -0.000002487 -0.000000568 -0.000001328 34 1 -0.000001898 0.000001302 0.000000007 35 1 -0.000000410 0.000002428 0.000001255 36 1 0.000000616 -0.000000177 0.000000147 37 1 -0.000000637 -0.000000392 -0.000000492 38 1 0.000000406 -0.000000598 -0.000000179 39 1 0.000001575 -0.000000731 0.000000206 40 1 0.000003289 -0.000000420 0.000001076 41 1 0.000002112 -0.000000286 0.000000683 42 1 -0.000000068 -0.000000982 -0.000000604 43 1 -0.000000856 -0.000001250 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 Search for a local minimum. Step number 118 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 118 DE= 3.91D-11 DEPred=-1.99D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00357 0.00544 0.00622 0.00931 Eigenvalues --- 0.01176 0.01330 0.01518 0.01625 0.01843 Eigenvalues --- 0.01871 0.01904 0.01981 0.02098 0.02119 Eigenvalues --- 0.02129 0.02147 0.02183 0.02189 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02351 0.02457 0.02488 0.02504 0.02565 Eigenvalues --- 0.02747 0.03739 0.04839 0.05457 0.05510 Eigenvalues --- 0.05828 0.06376 0.06543 0.07314 0.07427 Eigenvalues --- 0.07917 0.08351 0.09111 0.11609 0.12716 Eigenvalues --- 0.14061 0.15720 0.15858 0.15980 0.15992 Eigenvalues --- 0.16004 0.16007 0.16029 0.16057 0.16116 Eigenvalues --- 0.16131 0.16884 0.20165 0.21896 0.22176 Eigenvalues --- 0.22968 0.22983 0.23434 0.23647 0.23781 Eigenvalues --- 0.23945 0.24319 0.24574 0.24900 0.24998 Eigenvalues --- 0.25097 0.25614 0.25890 0.26392 0.27143 Eigenvalues --- 0.28537 0.29789 0.33125 0.33776 0.34730 Eigenvalues --- 0.34917 0.35463 0.35547 0.35780 0.35870 Eigenvalues --- 0.35883 0.35916 0.35960 0.36128 0.36335 Eigenvalues --- 0.36419 0.36512 0.36649 0.38037 0.40730 Eigenvalues --- 0.41426 0.41594 0.42293 0.42953 0.43277 Eigenvalues --- 0.43801 0.45070 0.45693 0.46304 0.46387 Eigenvalues --- 0.46982 0.47185 0.47444 0.48022 0.49637 Eigenvalues --- 0.50628 0.52307 0.52509 0.53039 0.53397 Eigenvalues --- 0.54274 0.54813 0.55433 0.56913 0.57244 Eigenvalues --- 0.60681 0.66877 1.28814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.16339430D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12956825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 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2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 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1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08653 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.182227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234301 5.342314 7.762458 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227598 1.527511 7 7 0 4.819750 8.234199 2.561549 8 7 0 4.705050 7.231192 3.459930 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921958 7.579989 1.423054 12 6 0 4.727331 6.046983 2.824483 13 6 0 4.442726 7.513021 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149317 16 6 0 1.277396 7.345457 3.241152 17 6 0 0.552534 8.055222 2.301454 18 6 0 0.533899 9.447134 2.278533 19 6 0 1.343422 10.150887 3.152194 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594260 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793060 5.501511 9.374238 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080152 6.438973 12.146536 27 6 0 0.716235 6.910696 13.393871 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742716 9.176968 12.534287 30 6 0 1.106053 8.695201 11.291794 31 6 0 0.168952 8.774645 14.878381 32 1 0 5.042444 8.095786 0.484968 33 1 0 4.637783 5.109139 3.344173 34 1 0 1.259820 6.266845 3.208683 35 1 0 -0.156508 9.934276 1.596494 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641135 4.627630 9.985839 38 1 0 1.212613 5.375375 12.012433 39 1 0 0.565096 6.224203 14.213573 40 1 0 0.609980 10.237111 12.692024 41 1 0 1.260076 9.375413 10.467610 42 1 0 4.721545 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445667 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670567 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613875 11.547616 11.682371 11.604960 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325407 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548087 6.033688 4.880513 4.865578 25 C 3.983416 9.773870 7.039623 6.336657 6.296868 26 C 4.664210 10.840409 8.388166 7.274276 7.200625 27 C 6.039632 12.015758 9.403310 8.611847 8.530071 28 C 6.743860 12.227416 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345001 30 C 4.997099 10.044889 6.861758 7.002002 6.982327 31 C 8.165961 13.535718 10.506209 10.526637 10.454160 32 H 8.272190 5.374256 5.218171 5.589220 6.056386 33 H 5.035111 5.671472 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051161 2.577817 4.533557 6.083585 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867775 8.766479 7.112873 7.025187 39 H 6.721670 12.865307 10.424418 9.389950 9.291675 40 H 7.134288 11.659331 8.201117 9.013818 8.989847 41 H 4.953064 9.381377 5.927245 6.577712 6.589972 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632710 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389133 6.613782 13.684409 18 C 5.455487 4.463164 4.868738 6.853717 13.663352 19 C 5.522124 4.013404 4.463168 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298285 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444109 9.445878 3.705410 4.818491 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815106 10.091089 4.204592 3.500717 30 C 10.752888 9.498486 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779736 13.116575 35 H 6.248686 5.346470 5.866328 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138340 10.512065 9.422658 4.060439 5.615744 39 H 13.397734 12.566297 11.566939 5.803696 3.480211 40 H 12.605590 11.151697 10.537395 4.841583 3.482304 41 H 10.143549 8.745253 8.097722 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555289 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040836 6.996532 6.141263 7.016348 26 C 11.447902 10.017797 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343887 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978143 10.952363 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361674 6.130052 5.424299 3.867827 36 H 5.840747 5.198323 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434794 9.860159 8.145840 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338410 40 H 12.354883 11.483820 9.146797 8.406739 8.935249 41 H 9.921538 9.028715 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482469 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625967 7.990112 7.385086 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953574 9.990810 10.330775 9.733746 8.704092 27 C 10.177506 11.152509 11.402522 10.760305 9.787854 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272150 7.356794 31 C 11.776940 12.603324 12.623058 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002029 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157301 8.791684 7.663711 38 H 8.990039 10.095563 10.573017 10.066105 8.992882 39 H 11.052538 12.052027 12.362582 11.763450 10.779391 40 H 9.905861 10.617339 10.443690 9.568372 8.814513 41 H 7.506179 8.302387 8.221525 7.356876 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704238 2.736195 2.159334 39 H 8.133111 6.856771 5.044734 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427267 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937120 11.481712 10.778542 9.407318 34 H 8.941316 10.219985 10.600921 9.782796 8.441401 35 H 11.182570 12.209907 12.128399 11.000793 9.855365 36 H 6.235419 7.305457 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517127 7.231907 43 H 7.762906 9.016768 9.382272 8.580190 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336386 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580428 10.670686 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324238 8.848896 11.452068 39 H 2.665268 14.561045 11.660789 11.026879 13.171030 40 H 2.667109 13.162227 11.397439 10.301411 11.126096 41 H 4.583271 10.751600 8.964003 7.896532 9.000875 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530066 6.312923 4.945856 4.291917 0.000000 41 H 4.103245 4.787354 4.288244 4.944224 2.472482 42 H 2.671340 7.027068 8.432021 10.343437 8.858588 43 H 3.373228 6.062518 7.711363 9.831924 9.115259 41 42 43 41 H 0.000000 42 H 6.499051 0.000000 43 H 6.746308 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996699559 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644757147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000027 -0.000015 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3194 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 226. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000952 -0.000000207 -0.000000531 2 9 -0.000001872 0.000002496 0.000000700 3 9 0.000000692 -0.000000027 0.000000263 4 8 -0.000001476 0.000000068 -0.000000557 5 1 -0.000001639 0.000000609 -0.000000301 6 7 -0.000002454 -0.000000290 -0.000001183 7 7 -0.000001045 -0.000000480 -0.000000696 8 7 -0.000001294 -0.000000635 -0.000000908 9 7 0.000000663 -0.000000258 0.000000118 10 7 0.000003740 -0.000000724 0.000001075 11 6 -0.000001737 -0.000000319 -0.000000871 12 6 -0.000002146 -0.000000496 -0.000001124 13 6 -0.000000688 -0.000000793 -0.000000718 14 6 -0.000000732 -0.000000074 -0.000000303 15 6 -0.000000628 0.000000694 0.000000128 16 6 -0.000001320 0.000001279 0.000000205 17 6 -0.000001192 0.000001891 0.000000633 18 6 -0.000000461 0.000001904 0.000000923 19 6 0.000000212 0.000001233 0.000000834 20 6 0.000000128 0.000000706 0.000000442 21 6 0.000000013 -0.000000144 -0.000000115 22 6 -0.000000028 -0.000000214 -0.000000141 23 6 -0.000000365 -0.000000354 -0.000000327 24 6 0.000000484 -0.000000341 0.000000013 25 6 0.000001191 -0.000000429 0.000000218 26 6 0.000001036 -0.000000555 0.000000106 27 6 0.000001703 -0.000000626 0.000000302 28 6 0.000002514 -0.000000590 0.000000648 29 6 0.000002648 -0.000000468 0.000000804 30 6 0.000001992 -0.000000381 0.000000583 31 6 0.000003164 -0.000000652 0.000000906 32 1 -0.000001766 -0.000000163 -0.000000806 33 1 -0.000002492 -0.000000571 -0.000001334 34 1 -0.000001904 0.000001307 -0.000000014 35 1 -0.000000414 0.000002441 0.000001250 36 1 0.000000622 -0.000000169 0.000000153 37 1 -0.000000641 -0.000000390 -0.000000474 38 1 0.000000423 -0.000000606 -0.000000189 39 1 0.000001581 -0.000000732 0.000000213 40 1 0.000003281 -0.000000420 0.000001075 41 1 0.000002101 -0.000000287 0.000000677 42 1 -0.000000083 -0.000000979 -0.000000603 43 1 -0.000000858 -0.000001253 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003740 RMS 0.000001133 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 119 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 119 DE= -2.27D-11 DEPred=-2.18D-12 R= 1.04D+01 Trust test= 1.04D+01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00356 0.00547 0.00621 0.00935 Eigenvalues --- 0.01177 0.01331 0.01518 0.01625 0.01843 Eigenvalues --- 0.01871 0.01903 0.01982 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02351 0.02454 0.02488 0.02504 0.02557 Eigenvalues --- 0.02747 0.03739 0.04850 0.05452 0.05513 Eigenvalues --- 0.05822 0.06390 0.06558 0.07311 0.07455 Eigenvalues --- 0.07919 0.08351 0.09104 0.11610 0.12716 Eigenvalues --- 0.14076 0.15731 0.15862 0.15979 0.15992 Eigenvalues --- 0.16004 0.16007 0.16029 0.16057 0.16117 Eigenvalues --- 0.16131 0.16887 0.20162 0.21896 0.22178 Eigenvalues --- 0.22966 0.22981 0.23428 0.23645 0.23783 Eigenvalues --- 0.23966 0.24319 0.24582 0.24900 0.24998 Eigenvalues --- 0.25115 0.25608 0.25890 0.26394 0.27139 Eigenvalues --- 0.28533 0.29795 0.33120 0.33817 0.34727 Eigenvalues --- 0.34913 0.35489 0.35578 0.35780 0.35870 Eigenvalues --- 0.35883 0.35915 0.35960 0.36130 0.36335 Eigenvalues --- 0.36420 0.36522 0.36650 0.38201 0.40735 Eigenvalues --- 0.41432 0.41573 0.42296 0.42953 0.43276 Eigenvalues --- 0.43806 0.45082 0.45730 0.46315 0.46387 Eigenvalues --- 0.46981 0.47186 0.47445 0.48026 0.49643 Eigenvalues --- 0.50637 0.52308 0.52513 0.53062 0.53415 Eigenvalues --- 0.54312 0.54813 0.55540 0.56921 0.57241 Eigenvalues --- 0.60678 0.66875 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.95158474D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08814993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 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-3.07488 0.00000 0.00000 0.00003 0.00003 -3.07485 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.886133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234291 5.342314 7.762457 2 9 0 -0.198560 7.362760 1.421512 3 9 0 2.998697 10.100561 4.847682 4 8 0 2.761359 5.897939 5.089915 5 1 0 1.817852 5.707479 5.021248 6 7 0 4.873585 6.227593 1.527512 7 7 0 4.819755 8.234193 2.561553 8 7 0 4.705049 7.231186 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137025 9.173425 15.922660 11 6 0 4.921964 7.579984 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513014 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056273 4.149315 16 6 0 1.277396 7.345463 3.241148 17 6 0 0.552538 8.055232 2.301450 18 6 0 0.533908 9.447144 2.278529 19 6 0 1.343433 10.150893 3.152192 20 6 0 2.099724 9.442023 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235031 7.103524 7.621653 23 6 0 1.793051 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080181 6.438975 12.146544 27 6 0 0.716266 6.910698 13.393880 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742688 9.176965 12.534281 30 6 0 1.106023 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095781 0.484972 33 1 0 4.637772 5.109134 3.344173 34 1 0 1.259816 6.266851 3.208678 35 1 0 -0.156495 9.934288 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641123 4.627631 9.985838 38 1 0 1.212667 5.375379 12.012446 39 1 0 0.565152 6.224207 14.213587 40 1 0 0.609930 10.237106 12.692013 41 1 0 1.260023 9.375409 10.467598 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030326 6.848473 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085799 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198701 5.434944 4.154622 4.670568 7 N 6.488220 5.219442 3.467848 4.010946 4.630962 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613883 11.547618 11.682372 11.604961 11 C 7.240079 5.125129 4.666938 4.576388 5.107716 12 C 5.576321 5.288096 4.849024 3.003234 3.661430 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812080 19 C 6.720908 3.625835 2.370046 4.883944 4.843798 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406938 6.564644 4.410238 4.357930 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773876 7.039623 6.336657 6.296869 26 C 4.664210 10.840427 8.388164 7.274276 7.200631 27 C 6.039631 12.015775 9.403309 8.611848 8.530076 28 C 6.743859 12.227423 9.261406 9.103684 9.038992 29 C 6.300772 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002001 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374259 5.218172 5.589222 6.056388 33 H 5.035110 5.671469 5.464563 2.681558 3.335048 34 H 4.747765 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176766 7.628671 5.180606 5.083745 38 H 4.371180 10.867802 8.766476 7.112873 7.025197 39 H 6.721670 12.865331 10.424416 9.389951 9.291683 40 H 7.134288 11.659319 8.201121 9.013818 8.989841 41 H 4.953064 9.381359 5.927250 6.577711 6.589963 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188213 2.854519 4.632712 12.028713 16 C 4.137483 3.714835 3.436529 5.573324 12.890414 17 C 4.755070 4.278881 4.389132 6.613785 13.684415 18 C 5.455486 4.463164 4.868737 6.853721 13.663359 19 C 5.522123 4.013404 4.463167 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460968 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998009 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444102 9.445871 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980660 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500716 30 C 10.752891 9.498491 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116580 35 H 6.248685 5.346470 5.866328 7.783445 14.346375 36 H 6.180528 4.671347 4.143476 2.546296 9.701381 37 H 9.195214 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512054 9.422645 4.060437 5.615745 39 H 13.397728 12.566288 11.566929 5.803696 3.480211 40 H 12.605595 11.151705 10.537403 4.841585 3.482304 41 H 10.143555 8.745263 8.097732 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592077 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844909 5.426228 5.061012 4.342826 2.786690 19 C 4.733430 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462060 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615486 5.676485 4.774008 5.742965 25 C 10.327916 9.040834 6.996529 6.141263 7.016350 26 C 11.447898 10.017791 8.108750 7.268900 8.217838 27 C 12.705763 11.337845 9.343878 8.526349 9.411800 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541967 7.234270 31 C 14.320059 13.172524 10.977101 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280665 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525937 5.653247 6.782085 38 H 11.434786 9.860148 8.145824 7.311017 8.350765 39 H 13.580044 12.127109 10.219594 9.409448 10.338418 40 H 12.354890 11.483826 9.146806 8.406742 8.935247 41 H 9.921546 9.028723 6.722764 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547504 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420190 7.400003 26 C 8.953585 9.990824 10.330790 9.733756 8.704097 27 C 10.177516 11.152523 11.402536 10.760315 9.787859 28 C 10.418491 11.292350 11.372660 10.634978 9.745448 29 C 9.486972 10.295887 10.261435 9.451615 8.605319 30 C 8.164799 9.030065 9.062647 8.272148 7.356794 31 C 11.776945 12.603331 12.623065 11.864949 11.028467 32 H 4.726008 4.843612 5.036865 5.002030 4.807883 33 H 4.037811 5.143530 6.065940 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990055 10.095585 10.573038 10.066118 8.992889 39 H 11.052553 12.052047 12.362602 11.763463 10.779398 40 H 9.905855 10.617329 10.443681 9.568367 8.814512 41 H 7.506168 8.302372 8.221511 7.356868 6.481792 42 H 4.061854 5.006588 5.091707 4.186041 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578192 7.945112 35 H 6.007708 7.073558 9.162075 8.905097 9.943370 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517033 33 H 9.586797 10.937114 11.481710 10.778545 9.407321 34 H 8.941327 10.219996 10.600925 9.782794 8.441397 35 H 11.182587 12.209924 12.128407 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206005 4.909339 37 H 2.874765 4.205057 5.250333 5.291332 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266112 9.415773 9.528854 8.517132 7.231913 43 H 7.762892 9.016755 9.382268 8.580196 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007186 3.573410 0.000000 35 H 13.336395 5.625358 7.022928 4.249140 0.000000 36 H 8.609978 6.650589 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302292 6.983003 10.088272 38 H 4.567048 12.447912 9.324227 8.848914 11.452093 39 H 2.665268 14.561040 11.660780 11.026894 13.171054 40 H 2.667109 13.162233 11.397444 10.301404 11.126085 41 H 4.583271 10.751607 8.964010 7.896521 9.000859 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291917 0.000000 41 H 4.103251 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027065 8.432002 10.343422 8.858600 43 H 3.373228 6.062516 7.711340 9.831906 9.115272 41 42 43 41 H 0.000000 42 H 6.499067 0.000000 43 H 6.746325 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995714238 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643771835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000025 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2974 2890. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000957 -0.000000234 -0.000000493 2 9 -0.000001865 0.000002489 0.000000695 3 9 0.000000736 0.000000003 0.000000305 4 8 -0.000001515 0.000000064 -0.000000567 5 1 -0.000001626 0.000000597 -0.000000307 6 7 -0.000002456 -0.000000304 -0.000001167 7 7 -0.000000994 -0.000000499 -0.000000703 8 7 -0.000001307 -0.000000639 -0.000000905 9 7 0.000000661 -0.000000261 0.000000094 10 7 0.000003730 -0.000000723 0.000001076 11 6 -0.000001776 -0.000000290 -0.000000877 12 6 -0.000002119 -0.000000498 -0.000001142 13 6 -0.000000724 -0.000000784 -0.000000742 14 6 -0.000000718 -0.000000008 -0.000000313 15 6 -0.000000604 0.000000614 0.000000158 16 6 -0.000001284 0.000001300 0.000000235 17 6 -0.000001226 0.000001901 0.000000610 18 6 -0.000000461 0.000001895 0.000000926 19 6 0.000000187 0.000001315 0.000000804 20 6 0.000000088 0.000000637 0.000000428 21 6 -0.000000009 -0.000000147 -0.000000098 22 6 -0.000000048 -0.000000198 -0.000000103 23 6 -0.000000343 -0.000000340 -0.000000375 24 6 0.000000505 -0.000000345 0.000000007 25 6 0.000001177 -0.000000424 0.000000219 26 6 0.000001038 -0.000000564 0.000000080 27 6 0.000001681 -0.000000631 0.000000319 28 6 0.000002505 -0.000000589 0.000000667 29 6 0.000002662 -0.000000449 0.000000803 30 6 0.000002005 -0.000000393 0.000000570 31 6 0.000003183 -0.000000658 0.000000904 32 1 -0.000001767 -0.000000162 -0.000000805 33 1 -0.000002486 -0.000000568 -0.000001328 34 1 -0.000001900 0.000001303 0.000000006 35 1 -0.000000410 0.000002428 0.000001255 36 1 0.000000616 -0.000000175 0.000000147 37 1 -0.000000637 -0.000000392 -0.000000491 38 1 0.000000406 -0.000000599 -0.000000180 39 1 0.000001575 -0.000000731 0.000000206 40 1 0.000003288 -0.000000419 0.000001076 41 1 0.000002112 -0.000000286 0.000000683 42 1 -0.000000067 -0.000000982 -0.000000604 43 1 -0.000000856 -0.000001251 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003730 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000010 Search for a local minimum. Step number 120 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 120 DE= 5.73D-11 DEPred=-1.89D-12 R=-3.04D+01 Trust test=-3.04D+01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00357 0.00541 0.00621 0.00931 Eigenvalues --- 0.01177 0.01330 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01904 0.01982 0.02098 0.02119 Eigenvalues --- 0.02129 0.02147 0.02183 0.02189 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02353 0.02457 0.02488 0.02504 0.02565 Eigenvalues --- 0.02747 0.03738 0.04858 0.05448 0.05511 Eigenvalues --- 0.05833 0.06380 0.06539 0.07301 0.07439 Eigenvalues --- 0.07920 0.08351 0.09109 0.11611 0.12716 Eigenvalues --- 0.14083 0.15720 0.15858 0.15979 0.15992 Eigenvalues --- 0.16004 0.16007 0.16029 0.16057 0.16117 Eigenvalues --- 0.16131 0.16896 0.20159 0.21901 0.22183 Eigenvalues --- 0.22963 0.22983 0.23435 0.23642 0.23782 Eigenvalues --- 0.23949 0.24312 0.24576 0.24899 0.24998 Eigenvalues --- 0.25101 0.25613 0.25889 0.26395 0.27145 Eigenvalues --- 0.28530 0.29805 0.33127 0.33793 0.34727 Eigenvalues --- 0.34912 0.35468 0.35552 0.35780 0.35870 Eigenvalues --- 0.35883 0.35915 0.35960 0.36129 0.36335 Eigenvalues --- 0.36419 0.36513 0.36647 0.38057 0.40735 Eigenvalues --- 0.41427 0.41587 0.42294 0.42954 0.43288 Eigenvalues --- 0.43813 0.45076 0.45701 0.46305 0.46387 Eigenvalues --- 0.46981 0.47184 0.47445 0.48025 0.49638 Eigenvalues --- 0.50631 0.52307 0.52510 0.53070 0.53402 Eigenvalues --- 0.54287 0.54815 0.55468 0.56919 0.57242 Eigenvalues --- 0.60682 0.66876 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.04508094D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18496568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 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2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 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1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00003 -0.00003 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00003 -0.00003 0.05611 D81 0.06570 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.835837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362748 1.421518 3 9 0 2.998690 10.100562 4.847680 4 8 0 2.761368 5.897940 5.089916 5 1 0 1.817861 5.707476 5.021250 6 7 0 4.873586 6.227597 1.527511 7 7 0 4.819750 8.234198 2.561549 8 7 0 4.705050 7.231192 3.459931 9 7 0 1.903804 7.715300 8.766795 10 7 0 -0.137032 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423054 12 6 0 4.727331 6.046982 2.824483 13 6 0 4.442726 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345458 3.241152 17 6 0 0.552534 8.055223 2.301454 18 6 0 0.533899 9.447135 2.278533 19 6 0 1.343423 10.150888 3.152194 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080153 6.438973 12.146536 27 6 0 0.716237 6.910696 13.393872 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742714 9.176967 12.534287 30 6 0 1.106051 8.695201 11.291794 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042445 8.095785 0.484968 33 1 0 4.637782 5.109139 3.344173 34 1 0 1.259820 6.266845 3.208683 35 1 0 -0.156508 9.934276 1.596494 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641134 4.627630 9.985839 38 1 0 1.212616 5.375375 12.012434 39 1 0 0.565099 6.224204 14.213574 40 1 0 0.609978 10.237111 12.692023 41 1 0 1.260073 9.375413 10.467610 42 1 0 4.721546 8.543481 5.030351 43 1 0 5.030332 6.848482 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445667 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670567 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613875 11.547616 11.682371 11.604960 11 C 7.240079 5.125128 4.666938 4.576387 5.107714 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325407 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665679 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548087 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296868 26 C 4.664210 10.840410 8.388166 7.274276 7.200626 27 C 6.039632 12.015759 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038990 29 C 6.300773 11.299160 8.063893 8.381267 8.345001 30 C 4.997099 10.044888 6.861758 7.002002 6.982327 31 C 8.165961 13.535718 10.506209 10.526637 10.454160 32 H 8.272191 5.374256 5.218171 5.589220 6.056386 33 H 5.035111 5.671472 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435113 1.977297 35 H 8.051161 2.577817 4.533557 6.083585 5.787307 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176761 7.628671 5.180605 5.083743 38 H 4.371181 10.867777 8.766479 7.112873 7.025188 39 H 6.721670 12.865308 10.424417 9.389950 9.291676 40 H 7.134288 11.659330 8.201117 9.013818 8.989847 41 H 4.953064 9.381375 5.927245 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913122 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632710 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890409 17 C 4.755070 4.278880 4.389133 6.613782 13.684409 18 C 5.455487 4.463164 4.868738 6.853717 13.663352 19 C 5.522124 4.013404 4.463168 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298286 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445878 3.705410 4.818492 27 C 12.592089 11.658889 10.709647 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815106 10.091090 4.204592 3.500717 30 C 10.752888 9.498487 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054734 34 H 3.985874 4.118539 3.586461 5.779737 13.116575 35 H 6.248686 5.346470 5.866329 7.783442 14.346366 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138339 10.512065 9.422657 4.060438 5.615745 39 H 13.397733 12.566296 11.566938 5.803696 3.480211 40 H 12.605590 11.151697 10.537396 4.841583 3.482304 41 H 10.143549 8.745253 8.097723 2.462343 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884102 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555290 1.394158 17 C 4.482109 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426230 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676488 4.774008 5.742963 25 C 10.327916 9.040835 6.996532 6.141263 7.016348 26 C 11.447902 10.017796 8.108759 7.268901 8.217832 27 C 12.705767 11.337851 9.343886 8.526350 9.411795 28 C 12.950602 11.765078 9.605055 8.810098 9.565663 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639401 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280663 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361674 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525939 5.653247 6.782083 38 H 11.434794 9.860158 8.145839 7.311019 8.350758 39 H 13.580050 12.127117 10.219606 9.409449 10.338411 40 H 12.354883 11.483821 9.146798 8.406740 8.935249 41 H 9.921539 9.028716 6.722752 5.934720 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490479 5.660483 6.077444 5.482469 4.278970 23 C 6.425014 7.621327 8.215989 7.780277 6.638337 24 C 6.538241 7.625967 7.990112 7.385086 6.286143 25 C 7.842077 8.841955 9.087638 8.420186 7.400001 26 C 8.953574 9.990810 10.330776 9.733747 8.704092 27 C 10.177506 11.152509 11.402523 10.760305 9.787854 28 C 10.418486 11.292344 11.372654 10.634973 9.745444 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164803 9.030070 9.062651 8.272149 7.356794 31 C 11.776940 12.603325 12.623058 11.864944 11.028463 32 H 4.726006 4.843610 5.036864 5.002030 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484292 9.157301 8.791684 7.663711 38 H 8.990040 10.095564 10.573018 10.066106 8.992883 39 H 11.052539 12.052028 12.362583 11.763450 10.779391 40 H 9.905861 10.617338 10.443689 9.568371 8.814513 41 H 7.506178 8.302386 8.221524 7.356875 6.481796 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732942 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876853 4.596237 6.235716 6.578188 7.945108 35 H 6.007707 7.073556 9.162070 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704237 2.736195 2.159334 39 H 8.133111 6.856770 5.044733 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464960 3.769814 4.060376 2.659517 2.142376 42 H 2.685540 3.869244 6.057967 5.875230 7.070111 43 H 2.815468 3.532840 5.242864 5.441817 6.763536 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427266 13.666027 13.857764 12.839108 11.517029 33 H 9.586803 10.937119 11.481712 10.778543 9.407319 34 H 8.941316 10.219985 10.600921 9.782796 8.441400 35 H 11.182570 12.209908 12.128399 11.000792 9.855364 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250336 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266123 9.415783 9.528857 8.517127 7.231907 43 H 7.762905 9.016767 9.382271 8.580191 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007184 3.573412 0.000000 35 H 13.336386 5.625357 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670686 7.302293 6.982999 10.088267 38 H 4.567048 12.447919 9.324237 8.848897 11.452069 39 H 2.665268 14.561045 11.660789 11.026880 13.171031 40 H 2.667109 13.162227 11.397439 10.301411 11.126095 41 H 4.583271 10.751600 8.964004 7.896532 9.000874 42 H 10.851877 4.578636 3.826868 4.526046 6.125446 43 H 10.758294 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586543 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027068 8.432020 10.343436 8.858589 43 H 3.373228 6.062519 7.711362 9.831923 9.115260 41 42 43 41 H 0.000000 42 H 6.499052 0.000000 43 H 6.746309 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996700166 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644757754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000024 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3060 2999. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1919 1792. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000953 -0.000000212 -0.000000529 2 9 -0.000001871 0.000002497 0.000000702 3 9 0.000000693 -0.000000022 0.000000265 4 8 -0.000001480 0.000000066 -0.000000558 5 1 -0.000001635 0.000000609 -0.000000300 6 7 -0.000002458 -0.000000289 -0.000001179 7 7 -0.000001046 -0.000000486 -0.000000698 8 7 -0.000001298 -0.000000634 -0.000000900 9 7 0.000000662 -0.000000263 0.000000116 10 7 0.000003739 -0.000000723 0.000001078 11 6 -0.000001733 -0.000000315 -0.000000876 12 6 -0.000002142 -0.000000498 -0.000001130 13 6 -0.000000687 -0.000000796 -0.000000721 14 6 -0.000000724 -0.000000069 -0.000000308 15 6 -0.000000629 0.000000693 0.000000128 16 6 -0.000001318 0.000001281 0.000000208 17 6 -0.000001195 0.000001888 0.000000627 18 6 -0.000000459 0.000001908 0.000000925 19 6 0.000000215 0.000001233 0.000000837 20 6 0.000000121 0.000000703 0.000000434 21 6 0.000000007 -0.000000144 -0.000000106 22 6 -0.000000029 -0.000000205 -0.000000141 23 6 -0.000000363 -0.000000348 -0.000000325 24 6 0.000000485 -0.000000345 0.000000010 25 6 0.000001190 -0.000000431 0.000000219 26 6 0.000001036 -0.000000555 0.000000104 27 6 0.000001702 -0.000000629 0.000000304 28 6 0.000002512 -0.000000588 0.000000652 29 6 0.000002649 -0.000000466 0.000000802 30 6 0.000001992 -0.000000381 0.000000584 31 6 0.000003167 -0.000000655 0.000000901 32 1 -0.000001766 -0.000000162 -0.000000805 33 1 -0.000002492 -0.000000570 -0.000001333 34 1 -0.000001902 0.000001307 -0.000000012 35 1 -0.000000413 0.000002439 0.000001250 36 1 0.000000622 -0.000000172 0.000000151 37 1 -0.000000641 -0.000000390 -0.000000476 38 1 0.000000422 -0.000000604 -0.000000188 39 1 0.000001581 -0.000000732 0.000000212 40 1 0.000003281 -0.000000421 0.000001075 41 1 0.000002102 -0.000000287 0.000000678 42 1 -0.000000084 -0.000000981 -0.000000604 43 1 -0.000000859 -0.000001251 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003739 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000009 Search for a local minimum. Step number 121 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 121 DE= -6.64D-11 DEPred=-1.84D-12 R= 3.62D+01 Trust test= 3.62D+01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00114 0.00357 0.00545 0.00621 0.00936 Eigenvalues --- 0.01177 0.01331 0.01518 0.01625 0.01843 Eigenvalues --- 0.01871 0.01904 0.01982 0.02097 0.02119 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02352 0.02454 0.02488 0.02504 0.02558 Eigenvalues --- 0.02747 0.03738 0.04858 0.05448 0.05511 Eigenvalues --- 0.05822 0.06388 0.06555 0.07299 0.07462 Eigenvalues --- 0.07923 0.08351 0.09105 0.11612 0.12716 Eigenvalues --- 0.14097 0.15730 0.15862 0.15979 0.15992 Eigenvalues --- 0.16004 0.16007 0.16029 0.16057 0.16117 Eigenvalues --- 0.16130 0.16895 0.20160 0.21900 0.22182 Eigenvalues --- 0.22964 0.22982 0.23429 0.23643 0.23784 Eigenvalues --- 0.23967 0.24317 0.24582 0.24900 0.24999 Eigenvalues --- 0.25117 0.25608 0.25889 0.26396 0.27140 Eigenvalues --- 0.28529 0.29801 0.33120 0.33821 0.34727 Eigenvalues --- 0.34912 0.35490 0.35580 0.35780 0.35870 Eigenvalues --- 0.35883 0.35915 0.35960 0.36130 0.36335 Eigenvalues --- 0.36420 0.36521 0.36649 0.38201 0.40735 Eigenvalues --- 0.41432 0.41580 0.42296 0.42954 0.43276 Eigenvalues --- 0.43809 0.45083 0.45732 0.46315 0.46387 Eigenvalues --- 0.46981 0.47186 0.47445 0.48026 0.49643 Eigenvalues --- 0.50639 0.52308 0.52512 0.53070 0.53417 Eigenvalues --- 0.54321 0.54813 0.55546 0.56922 0.57240 Eigenvalues --- 0.60681 0.66881 1.28817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.60143852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14287772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 -0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00796 D27 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0.00000 0.00000 0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 0.00000 0.00000 -3.02774 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20335 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08641 -0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08652 0.00000 0.00000 0.00002 0.00002 -3.08650 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05614 D81 0.06567 0.00000 0.00000 0.00002 0.00002 0.06569 D82 -3.07488 0.00000 0.00000 0.00002 0.00002 -3.07486 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.433201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234292 5.342314 7.762457 2 9 0 -0.198560 7.362759 1.421513 3 9 0 2.998696 10.100561 4.847681 4 8 0 2.761360 5.897939 5.089915 5 1 0 1.817853 5.707478 5.021248 6 7 0 4.873585 6.227593 1.527512 7 7 0 4.819755 8.234194 2.561552 8 7 0 4.705049 7.231187 3.459933 9 7 0 1.903801 7.715301 8.766795 10 7 0 -0.137026 9.173425 15.922659 11 6 0 4.921964 7.579985 1.423057 12 6 0 4.727326 6.046977 2.824484 13 6 0 4.442723 7.513015 4.846436 14 6 0 2.948305 7.290979 5.173659 15 6 0 2.060760 8.056272 4.149315 16 6 0 1.277396 7.345463 3.241149 17 6 0 0.552538 8.055231 2.301450 18 6 0 0.533907 9.447143 2.278529 19 6 0 1.343432 10.150893 3.152192 20 6 0 2.099723 9.442022 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235032 7.103524 7.621653 23 6 0 1.793052 5.501511 9.374237 24 6 0 1.660235 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080178 6.438975 12.146543 27 6 0 0.716263 6.910698 13.393879 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742691 9.176965 12.534282 30 6 0 1.106026 8.695199 11.291788 31 6 0 0.168957 8.774644 14.878383 32 1 0 5.042454 8.095782 0.484972 33 1 0 4.637773 5.109134 3.344172 34 1 0 1.259816 6.266850 3.208679 35 1 0 -0.156497 9.934287 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641124 4.627631 9.985838 38 1 0 1.212662 5.375379 12.012445 39 1 0 0.565147 6.224207 14.213586 40 1 0 0.609935 10.237107 12.692014 41 1 0 1.260028 9.375409 10.467599 42 1 0 4.721546 8.543474 5.030354 43 1 0 5.030327 6.848474 5.476374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085798 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796604 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154622 4.670568 7 N 6.488220 5.219442 3.467848 4.010946 4.630962 8 N 5.308879 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648358 4.716748 4.190186 4.250631 10 N 9.321452 14.613882 11.547618 11.682372 11.604961 11 C 7.240079 5.125129 4.666938 4.576388 5.107716 12 C 5.576321 5.288097 4.849024 3.003234 3.661430 13 C 4.253504 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522220 3.609209 2.355113 2.456414 2.517162 16 C 5.036912 2.343036 3.624140 2.777663 2.478677 17 C 6.325410 1.348316 4.080485 4.160329 3.809234 18 C 7.057931 2.369734 3.619763 5.046016 4.812080 19 C 6.720908 3.625835 2.370046 4.883944 4.843798 20 C 5.538651 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665682 4.154555 2.853096 2.980787 23 C 1.678652 8.406937 6.564644 4.410238 4.357930 24 C 2.556950 8.548092 6.033688 4.880513 4.865579 25 C 3.983415 9.773875 7.039623 6.336657 6.296869 26 C 4.664210 10.840425 8.388165 7.274276 7.200631 27 C 6.039632 12.015773 9.403309 8.611848 8.530075 28 C 6.743859 12.227423 9.261406 9.103684 9.038991 29 C 6.300773 11.299156 8.063896 8.381267 8.344998 30 C 4.997099 10.044883 6.861760 7.002002 6.982324 31 C 8.165960 13.535725 10.506210 10.526637 10.454161 32 H 8.272191 5.374259 5.218172 5.589222 6.056388 33 H 5.035110 5.671469 5.464563 2.681558 3.335048 34 H 4.747764 2.553789 4.517452 2.435114 1.977298 35 H 8.051164 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650545 37 H 2.409573 9.176766 7.628671 5.180606 5.083745 38 H 4.371180 10.867800 8.766476 7.112873 7.025196 39 H 6.721670 12.865329 10.424416 9.389951 9.291682 40 H 7.134288 11.659320 8.201121 9.013818 8.989842 41 H 4.953064 9.381360 5.927250 6.577711 6.589964 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875832 6.020311 0.000000 10 N 15.524317 14.281842 13.510645 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317779 13 C 3.585136 2.425478 1.438969 4.675068 12.100157 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188213 2.854519 4.632712 12.028713 16 C 4.137483 3.714835 3.436529 5.573323 12.890413 17 C 4.755070 4.278881 4.389132 6.613785 13.684415 18 C 5.455486 4.463164 4.868737 6.853720 13.663359 19 C 5.522124 4.013404 4.463167 6.145721 12.893100 20 C 4.933897 3.323479 3.465962 5.035400 12.093570 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698341 5.793429 4.841198 1.339901 8.877942 23 C 8.460968 7.939846 6.815461 2.298286 7.751773 24 C 8.848851 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273352 8.358852 2.431347 5.370643 26 C 11.278228 10.444103 9.445872 3.705409 4.818492 27 C 12.592085 11.658884 10.709641 4.844330 3.498967 28 C 12.980660 11.829211 11.002575 5.044321 2.586962 29 C 12.120729 10.815110 10.091093 4.204592 3.500716 30 C 10.752891 9.498490 8.742669 2.823515 4.818594 31 C 14.382863 13.176734 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116579 35 H 6.248685 5.346470 5.866328 7.783445 14.346374 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665088 3.329981 7.685826 38 H 11.138332 10.512055 9.422646 4.060437 5.615745 39 H 13.397728 12.566289 11.566930 5.803696 3.480211 40 H 12.605595 11.151704 10.537402 4.841585 3.482304 41 H 10.143554 8.745262 8.097731 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884099 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592077 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426228 5.061012 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462060 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569792 2.556672 3.604890 23 C 8.793828 7.197692 5.618531 4.709741 5.822224 24 C 8.972150 7.615486 5.676486 4.774008 5.742964 25 C 10.327916 9.040834 6.996530 6.141263 7.016350 26 C 11.447898 10.017791 8.108751 7.268900 8.217837 27 C 12.705764 11.337846 9.343879 8.526349 9.411800 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978146 10.952366 8.692638 7.912044 8.561596 30 C 10.639405 9.582387 7.353481 6.541966 7.234270 31 C 14.320059 13.172524 10.977102 10.203318 10.918236 32 H 1.077297 3.125735 4.440907 5.197784 4.724348 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280665 3.495651 3.790260 2.785854 2.174474 35 H 5.600319 6.361672 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525937 5.653247 6.782085 38 H 11.434786 9.860149 8.145826 7.311017 8.350765 39 H 13.580045 12.127110 10.219595 9.409448 10.338417 40 H 12.354889 11.483826 9.146805 8.406741 8.935247 41 H 9.921545 9.028722 6.722763 5.934722 6.503999 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660485 6.077446 5.482471 4.278971 23 C 6.425017 7.621331 8.215993 7.780280 6.638338 24 C 6.538244 7.625971 7.990116 7.385089 6.286145 25 C 7.842081 8.841960 9.087643 8.420189 7.400003 26 C 8.953584 9.990823 10.330788 9.733755 8.704096 27 C 10.177516 11.152522 11.402535 10.760314 9.787859 28 C 10.418490 11.292350 11.372660 10.634978 9.745447 29 C 9.486972 10.295887 10.261435 9.451615 8.605319 30 C 8.164800 9.030066 9.062647 8.272148 7.356794 31 C 11.776945 12.603330 12.623065 11.864949 11.028466 32 H 4.726008 4.843612 5.036865 5.002030 4.807883 33 H 4.037811 5.143530 6.065940 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280779 8.484296 9.157305 8.791687 7.663713 38 H 8.990053 10.095583 10.573036 10.066117 8.992888 39 H 11.052551 12.052045 12.362600 11.763461 10.779397 40 H 9.905855 10.617330 10.443682 9.568367 8.814512 41 H 7.506169 8.302374 8.221512 7.356868 6.481793 42 H 4.061854 5.006588 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500059 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813658 9.941024 11.273568 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596239 6.235720 6.578191 7.945111 35 H 6.007708 7.073558 9.162075 8.905097 9.943369 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933235 38 H 6.185408 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044733 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464963 3.769815 4.060375 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070108 43 H 2.815468 3.532838 5.242861 5.441814 6.763533 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427263 13.666024 13.857764 12.839112 11.517032 33 H 9.586797 10.937114 11.481710 10.778545 9.407321 34 H 8.941326 10.219995 10.600925 9.782794 8.441397 35 H 11.182585 12.209923 12.128406 11.000790 9.855360 36 H 6.235418 7.305456 7.293828 6.206004 4.909339 37 H 2.874765 4.205057 5.250334 5.291332 4.305456 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266113 9.415774 9.528855 8.517132 7.231913 43 H 7.762893 9.016756 9.382268 8.580195 7.254624 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007186 3.573410 0.000000 35 H 13.336394 5.625358 7.022928 4.249140 0.000000 36 H 8.609978 6.650589 5.403067 4.510845 5.826381 37 H 6.580425 10.670687 7.302292 6.983002 10.088271 38 H 4.567048 12.447913 9.324228 8.848912 11.452090 39 H 2.665268 14.561041 11.660781 11.026893 13.171051 40 H 2.667109 13.162233 11.397444 10.301404 11.126086 41 H 4.583271 10.751606 8.964010 7.896522 9.000860 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758291 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202236 0.000000 39 H 8.302554 4.645496 2.446386 0.000000 40 H 6.530070 6.312921 4.945856 4.291917 0.000000 41 H 4.103250 4.787351 4.288244 4.944224 2.472482 42 H 2.671339 7.027066 8.432004 10.343423 8.858599 43 H 3.373228 6.062516 7.711342 9.831908 9.115270 41 42 43 41 H 0.000000 42 H 6.499066 0.000000 43 H 6.746323 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995748509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643806106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000021 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2070 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2485 1705. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000953 -0.000000231 -0.000000497 2 9 -0.000001866 0.000002490 0.000000696 3 9 0.000000734 0.000000002 0.000000303 4 8 -0.000001511 0.000000069 -0.000000567 5 1 -0.000001629 0.000000597 -0.000000307 6 7 -0.000002448 -0.000000304 -0.000001164 7 7 -0.000000999 -0.000000496 -0.000000702 8 7 -0.000001300 -0.000000637 -0.000000903 9 7 0.000000661 -0.000000260 0.000000100 10 7 0.000003731 -0.000000723 0.000001074 11 6 -0.000001779 -0.000000294 -0.000000875 12 6 -0.000002130 -0.000000499 -0.000001147 13 6 -0.000000718 -0.000000783 -0.000000744 14 6 -0.000000721 -0.000000018 -0.000000313 15 6 -0.000000607 0.000000621 0.000000153 16 6 -0.000001286 0.000001297 0.000000236 17 6 -0.000001221 0.000001902 0.000000613 18 6 -0.000000462 0.000001894 0.000000924 19 6 0.000000186 0.000001310 0.000000803 20 6 0.000000092 0.000000638 0.000000432 21 6 -0.000000007 -0.000000146 -0.000000097 22 6 -0.000000048 -0.000000201 -0.000000108 23 6 -0.000000349 -0.000000342 -0.000000370 24 6 0.000000506 -0.000000343 0.000000004 25 6 0.000001178 -0.000000425 0.000000220 26 6 0.000001038 -0.000000562 0.000000082 27 6 0.000001684 -0.000000633 0.000000317 28 6 0.000002505 -0.000000589 0.000000666 29 6 0.000002662 -0.000000450 0.000000801 30 6 0.000002004 -0.000000392 0.000000570 31 6 0.000003181 -0.000000656 0.000000908 32 1 -0.000001767 -0.000000162 -0.000000805 33 1 -0.000002486 -0.000000568 -0.000001329 34 1 -0.000001900 0.000001303 0.000000004 35 1 -0.000000410 0.000002429 0.000001255 36 1 0.000000617 -0.000000175 0.000000148 37 1 -0.000000638 -0.000000392 -0.000000489 38 1 0.000000408 -0.000000600 -0.000000181 39 1 0.000001575 -0.000000731 0.000000208 40 1 0.000003287 -0.000000419 0.000001076 41 1 0.000002111 -0.000000286 0.000000682 42 1 -0.000000068 -0.000000981 -0.000000603 43 1 -0.000000857 -0.000001252 -0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003731 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000009 Search for a local minimum. Step number 122 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 122 DE= 2.09D-11 DEPred=-1.43D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00121 0.00359 0.00543 0.00620 0.00933 Eigenvalues --- 0.01177 0.01330 0.01519 0.01624 0.01843 Eigenvalues --- 0.01871 0.01904 0.01983 0.02098 0.02119 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02216 Eigenvalues --- 0.02226 0.02233 0.02254 0.02258 0.02295 Eigenvalues --- 0.02353 0.02457 0.02488 0.02504 0.02565 Eigenvalues --- 0.02747 0.03738 0.04858 0.05447 0.05512 Eigenvalues --- 0.05832 0.06381 0.06540 0.07301 0.07435 Eigenvalues --- 0.07921 0.08351 0.09105 0.11609 0.12716 Eigenvalues --- 0.14054 0.15723 0.15860 0.15979 0.15992 Eigenvalues --- 0.16004 0.16007 0.16028 0.16057 0.16117 Eigenvalues --- 0.16131 0.16896 0.20159 0.21894 0.22178 Eigenvalues --- 0.22963 0.22983 0.23434 0.23643 0.23782 Eigenvalues --- 0.23954 0.24313 0.24578 0.24900 0.24999 Eigenvalues --- 0.25103 0.25613 0.25889 0.26395 0.27145 Eigenvalues --- 0.28529 0.29806 0.33126 0.33791 0.34726 Eigenvalues --- 0.34910 0.35474 0.35558 0.35780 0.35870 Eigenvalues --- 0.35883 0.35914 0.35960 0.36130 0.36335 Eigenvalues --- 0.36419 0.36516 0.36648 0.38099 0.40732 Eigenvalues --- 0.41429 0.41573 0.42293 0.42954 0.43279 Eigenvalues --- 0.43812 0.45076 0.45703 0.46307 0.46387 Eigenvalues --- 0.46981 0.47185 0.47445 0.48025 0.49640 Eigenvalues --- 0.50632 0.52310 0.52511 0.53060 0.53408 Eigenvalues --- 0.54291 0.54815 0.55477 0.56921 0.57240 Eigenvalues --- 0.60681 0.66876 1.28812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.52570424D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20938390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 -0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 -0.00000 1.85435 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 -0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 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0.00000 1.01981 D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02774 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00000 -0.00000 -1.94977 D48 1.20335 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00000 -0.00000 2.23935 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08650 -0.00000 0.00000 -0.00002 -0.00002 -3.08652 D80 0.05614 -0.00000 0.00000 -0.00002 -0.00002 0.05612 D81 0.06569 -0.00000 0.00000 -0.00002 -0.00002 0.06567 D82 -3.07486 -0.00000 0.00000 -0.00002 -0.00002 -3.07488 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.275198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234300 5.342314 7.762458 2 9 0 -0.198563 7.362749 1.421518 3 9 0 2.998691 10.100562 4.847680 4 8 0 2.761367 5.897940 5.089916 5 1 0 1.817860 5.707476 5.021250 6 7 0 4.873586 6.227597 1.527511 7 7 0 4.819751 8.234198 2.561550 8 7 0 4.705050 7.231191 3.459931 9 7 0 1.903803 7.715300 8.766795 10 7 0 -0.137031 9.173427 15.922657 11 6 0 4.921959 7.579989 1.423055 12 6 0 4.727330 6.046982 2.824483 13 6 0 4.442725 7.513020 4.846434 14 6 0 2.948308 7.290980 5.173660 15 6 0 2.060759 8.056270 4.149316 16 6 0 1.277396 7.345458 3.241151 17 6 0 0.552534 8.055224 2.301454 18 6 0 0.533900 9.447135 2.278532 19 6 0 1.343423 10.150888 3.152194 20 6 0 2.099718 9.442020 4.040772 21 6 0 2.594259 7.819432 6.500905 22 6 0 2.235036 7.103524 7.621654 23 6 0 1.793059 5.501511 9.374238 24 6 0 1.660238 6.846266 9.749057 25 6 0 1.277557 7.323458 11.083198 26 6 0 1.080156 6.438973 12.146537 27 6 0 0.716239 6.910696 13.393872 28 6 0 0.545613 8.283466 13.591490 29 6 0 0.742712 9.176967 12.534286 30 6 0 1.106049 8.695201 11.291793 31 6 0 0.168953 8.774645 14.878381 32 1 0 5.042446 8.095785 0.484969 33 1 0 4.637782 5.109139 3.344173 34 1 0 1.259819 6.266846 3.208682 35 1 0 -0.156507 9.934277 1.596493 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641133 4.627630 9.985839 38 1 0 1.212620 5.375375 12.012435 39 1 0 0.565104 6.224204 14.213575 40 1 0 0.609974 10.237111 12.692023 41 1 0 1.260069 9.375412 10.467609 42 1 0 4.721545 8.543480 5.030351 43 1 0 5.030331 6.848481 5.476372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085796 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445668 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670567 7 N 6.488220 5.219441 3.467847 4.010946 4.630960 8 N 5.308880 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648355 4.716748 4.190186 4.250630 10 N 9.321452 14.613876 11.547616 11.682371 11.604960 11 C 7.240079 5.125129 4.666938 4.576387 5.107714 12 C 5.576321 5.288098 4.849024 3.003234 3.661429 13 C 4.253505 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517161 16 C 5.036910 2.343036 3.624140 2.777663 2.478676 17 C 6.325408 1.348316 4.080485 4.160329 3.809233 18 C 7.057929 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846098 2.389759 2.693053 22 C 1.766830 6.665680 4.154555 2.853096 2.980786 23 C 1.678652 8.406933 6.564644 4.410237 4.357929 24 C 2.556950 8.548088 6.033688 4.880513 4.865578 25 C 3.983415 9.773870 7.039623 6.336657 6.296868 26 C 4.664210 10.840412 8.388166 7.274276 7.200626 27 C 6.039632 12.015760 9.403309 8.611847 8.530071 28 C 6.743860 12.227417 9.261405 9.103684 9.038991 29 C 6.300773 11.299160 8.063894 8.381267 8.345000 30 C 4.997099 10.044888 6.861758 7.002002 6.982327 31 C 8.165960 13.535719 10.506209 10.526637 10.454160 32 H 8.272191 5.374257 5.218172 5.589220 6.056386 33 H 5.035111 5.671472 5.464564 2.681559 3.335049 34 H 4.747762 2.553789 4.517452 2.435114 1.977297 35 H 8.051162 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409573 9.176762 7.628671 5.180605 5.083743 38 H 4.371181 10.867779 8.766478 7.112873 7.025189 39 H 6.721670 12.865310 10.424417 9.389950 9.291676 40 H 7.134288 11.659330 8.201117 9.013818 8.989846 41 H 4.953064 9.381374 5.927246 6.577712 6.589971 42 H 4.888585 6.214923 2.329399 3.293134 4.058866 43 H 3.913121 6.636840 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020312 0.000000 10 N 15.524317 14.281842 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317780 13 C 3.585136 2.425478 1.438969 4.675069 12.100158 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188212 2.854520 4.632711 12.028710 16 C 4.137483 3.714835 3.436530 5.573321 12.890409 17 C 4.755071 4.278880 4.389133 6.613783 13.684409 18 C 5.455487 4.463164 4.868738 6.853718 13.663353 19 C 5.522125 4.013404 4.463168 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815462 2.298286 7.751774 24 C 8.848852 7.973026 6.998011 1.333935 6.838069 25 C 10.268568 9.273353 8.358853 2.431347 5.370643 26 C 11.278232 10.444108 9.445877 3.705410 4.818492 27 C 12.592088 11.658888 10.709646 4.844331 3.498967 28 C 12.980660 11.829212 11.002576 5.044320 2.586962 29 C 12.120726 10.815107 10.091090 4.204592 3.500717 30 C 10.752889 9.498487 8.742665 2.823514 4.818594 31 C 14.382864 13.176735 12.383030 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608445 14.054734 34 H 3.985874 4.118540 3.586461 5.779737 13.116576 35 H 6.248686 5.346470 5.866329 7.783442 14.346367 36 H 6.180528 4.671347 4.143476 2.546296 9.701380 37 H 9.195214 8.844829 7.665089 3.329981 7.685828 38 H 11.138339 10.512064 9.422656 4.060438 5.615745 39 H 13.397733 12.566296 11.566937 5.803696 3.480211 40 H 12.605590 11.151698 10.537396 4.841584 3.482304 41 H 10.143549 8.745254 8.097723 2.462343 5.634735 42 H 4.201943 2.490037 2.046606 4.752532 11.943405 43 H 4.000446 3.234308 2.078055 4.620978 11.884101 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709677 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426230 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569793 2.556672 3.604889 23 C 8.793828 7.197693 5.618533 4.709741 5.822222 24 C 8.972151 7.615487 5.676487 4.774008 5.742963 25 C 10.327916 9.040835 6.996531 6.141263 7.016348 26 C 11.447901 10.017796 8.108758 7.268901 8.217833 27 C 12.705767 11.337850 9.343885 8.526350 9.411795 28 C 12.950602 11.765078 9.605054 8.810098 9.565664 29 C 11.978143 10.952364 8.692634 7.912043 8.561596 30 C 10.639402 9.582384 7.353476 6.541965 7.234271 31 C 14.320059 13.172525 10.977103 10.203318 10.918234 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361674 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904270 2.186420 2.665305 37 H 9.633354 7.926171 6.525938 5.653247 6.782083 38 H 11.434793 9.860157 8.145838 7.311019 8.350759 39 H 13.580050 12.127116 10.219605 9.409449 10.338411 40 H 12.354884 11.483821 9.146798 8.406740 8.935249 41 H 9.921539 9.028716 6.722753 5.934720 6.504003 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547503 4.675429 4.972216 4.267804 2.988247 22 C 4.490480 5.660483 6.077444 5.482469 4.278970 23 C 6.425014 7.621327 8.215989 7.780278 6.638337 24 C 6.538241 7.625968 7.990113 7.385087 6.286143 25 C 7.842078 8.841956 9.087639 8.420186 7.400001 26 C 8.953575 9.990812 10.330777 9.733747 8.704092 27 C 10.177507 11.152511 11.402524 10.760306 9.787854 28 C 10.418487 11.292345 11.372654 10.634974 9.745445 29 C 9.486974 10.295890 10.261437 9.451616 8.605318 30 C 8.164802 9.030069 9.062650 8.272149 7.356794 31 C 11.776941 12.603325 12.623059 11.864944 11.028464 32 H 4.726006 4.843611 5.036865 5.002030 4.807882 33 H 4.037813 5.143532 6.065942 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280776 8.484293 9.157301 8.791685 7.663711 38 H 8.990041 10.095566 10.573020 10.066107 8.992883 39 H 11.052540 12.052030 12.362585 11.763451 10.779392 40 H 9.905861 10.617337 10.443689 9.568371 8.814513 41 H 7.506177 8.302385 8.221523 7.356875 6.481795 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005941 4.716985 3.012093 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251143 2.783682 29 C 6.455448 5.537161 4.959648 3.745867 2.413962 30 C 5.092577 4.156678 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813658 9.941024 11.273568 33 H 4.635368 5.295999 6.678929 7.273646 8.722777 34 H 3.876853 4.596237 6.235717 6.578189 7.945108 35 H 6.007707 7.073556 9.162071 8.905092 9.943364 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185410 4.828125 2.704237 2.736195 2.159334 39 H 8.133111 6.856770 5.044733 4.638771 3.393406 40 H 6.936317 6.178093 5.901973 4.611066 3.394607 41 H 4.464961 3.769814 4.060376 2.659517 2.142376 42 H 2.685539 3.869244 6.057967 5.875229 7.070111 43 H 2.815468 3.532840 5.242864 5.441816 6.763535 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427266 13.666027 13.857764 12.839109 11.517029 33 H 9.586802 10.937119 11.481712 10.778543 9.407319 34 H 8.941317 10.219986 10.600922 9.782796 8.441400 35 H 11.182572 12.209909 12.128400 11.000792 9.855364 36 H 6.235419 7.305457 7.293827 6.206002 4.909337 37 H 2.874766 4.205058 5.250335 5.291334 4.305458 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266122 9.415782 9.528857 8.517127 7.231907 43 H 7.762904 9.016766 9.382271 8.580191 7.254618 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901331 4.154378 0.000000 34 H 11.985863 5.007185 3.573412 0.000000 35 H 13.336387 5.625358 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403068 4.510845 5.826381 37 H 6.580427 10.670687 7.302293 6.982999 10.088267 38 H 4.567048 12.447918 9.324236 8.848899 11.452071 39 H 2.665268 14.561045 11.660788 11.026881 13.171033 40 H 2.667109 13.162228 11.397440 10.301410 11.126094 41 H 4.583271 10.751601 8.964004 7.896531 9.000873 42 H 10.851876 4.578636 3.826868 4.526046 6.125446 43 H 10.758293 5.144903 2.779511 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586542 2.202235 0.000000 39 H 8.302556 4.645497 2.446386 0.000000 40 H 6.530067 6.312923 4.945856 4.291917 0.000000 41 H 4.103246 4.787353 4.288244 4.944224 2.472482 42 H 2.671340 7.027067 8.432018 10.343435 8.858590 43 H 3.373228 6.062518 7.711360 9.831922 9.115261 41 42 43 41 H 0.000000 42 H 6.499053 0.000000 43 H 6.746310 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355085 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996526672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644584264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000019 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1156 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2426 2203. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000918 -0.000000248 -0.000000670 2 9 -0.000001864 0.000002516 0.000000728 3 9 0.000000666 -0.000000077 0.000000224 4 8 -0.000001439 0.000000069 -0.000000554 5 1 -0.000001671 0.000000616 -0.000000293 6 7 -0.000002458 -0.000000282 -0.000001170 7 7 -0.000001052 -0.000000476 -0.000000709 8 7 -0.000001288 -0.000000618 -0.000000888 9 7 0.000000638 -0.000000084 0.000000174 10 7 0.000003743 -0.000000730 0.000001060 11 6 -0.000001733 -0.000000320 -0.000000870 12 6 -0.000002149 -0.000000514 -0.000001156 13 6 -0.000000691 -0.000000801 -0.000000749 14 6 -0.000000649 -0.000000147 -0.000000464 15 6 -0.000000695 0.000000908 0.000000073 16 6 -0.000001353 0.000001211 0.000000200 17 6 -0.000001159 0.000002027 0.000000613 18 6 -0.000000248 0.000002319 0.000001138 19 6 0.000000200 0.000000235 0.000000853 20 6 -0.000000041 0.000001147 0.000000258 21 6 0.000000063 -0.000000065 -0.000000236 22 6 -0.000000064 -0.000000351 -0.000000077 23 6 -0.000000395 -0.000000350 -0.000000198 24 6 0.000000464 -0.000000459 0.000000133 25 6 0.000001184 -0.000000415 0.000000227 26 6 0.000001045 -0.000000550 0.000000090 27 6 0.000001719 -0.000000706 0.000000293 28 6 0.000002522 -0.000000596 0.000000614 29 6 0.000002653 -0.000000421 0.000000745 30 6 0.000001992 -0.000000400 0.000000569 31 6 0.000003132 -0.000000605 0.000001031 32 1 -0.000001765 -0.000000164 -0.000000800 33 1 -0.000002492 -0.000000575 -0.000001328 34 1 -0.000001899 0.000001289 -0.000000010 35 1 -0.000000403 0.000002387 0.000001275 36 1 0.000000618 -0.000000075 0.000000166 37 1 -0.000000650 -0.000000433 -0.000000452 38 1 0.000000434 -0.000000610 -0.000000184 39 1 0.000001589 -0.000000733 0.000000232 40 1 0.000003265 -0.000000410 0.000001083 41 1 0.000002090 -0.000000280 0.000000670 42 1 -0.000000088 -0.000000961 -0.000000592 43 1 -0.000000853 -0.000001269 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003743 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000078 Search for a local minimum. Step number 123 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 123 DE= 1.46D-11 DEPred=-1.28D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.04230282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33883 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58004 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 -0.00000 0.00000 0.00000 0.00000 1.78501 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 -0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08329 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 -0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 -0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 -0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 -0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00001 -0.00001 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84925 D6 -0.76941 -0.00000 0.00000 -0.00001 -0.00001 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31143 D8 0.00329 -0.00000 0.00000 -0.00000 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-3.07488 0.00000 0.00000 0.00008 0.00008 -3.07480 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13473 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00201 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00001 -0.00001 3.13631 D94 -0.00395 -0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.715759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234273 5.342314 7.762454 2 9 0 -0.198552 7.362786 1.421501 3 9 0 2.998712 10.100562 4.847684 4 8 0 2.761344 5.897940 5.089912 5 1 0 1.817835 5.707487 5.021247 6 7 0 4.873579 6.227579 1.527515 7 7 0 4.819762 8.234179 2.561556 8 7 0 4.705046 7.231173 3.459936 9 7 0 1.903796 7.715301 8.766795 10 7 0 -0.137016 9.173421 15.922665 11 6 0 4.921970 7.579971 1.423061 12 6 0 4.727314 6.046964 2.824486 13 6 0 4.442720 7.513003 4.846438 14 6 0 2.948299 7.290978 5.173659 15 6 0 2.060762 8.056280 4.149313 16 6 0 1.277396 7.345477 3.241143 17 6 0 0.552548 8.055251 2.301442 18 6 0 0.533929 9.447163 2.278521 19 6 0 1.343455 10.150904 3.152188 20 6 0 2.099737 9.442030 4.040771 21 6 0 2.594252 7.819431 6.500905 22 6 0 2.235022 7.103525 7.621652 23 6 0 1.793039 5.501511 9.374236 24 6 0 1.660229 6.846266 9.749057 25 6 0 1.277553 7.323457 11.083200 26 6 0 1.080238 6.438978 12.146559 27 6 0 0.716326 6.910700 13.393896 28 6 0 0.545618 8.283463 13.591494 29 6 0 0.742631 9.176958 12.534270 30 6 0 1.105965 8.695193 11.291775 31 6 0 0.168963 8.774641 14.878388 32 1 0 5.042468 8.095767 0.484977 33 1 0 4.637750 5.109121 3.344174 34 1 0 1.259809 6.266865 3.208673 35 1 0 -0.156468 9.934314 1.596478 36 1 0 2.603947 8.893404 6.620755 37 1 0 1.641103 4.627631 9.985835 38 1 0 1.212772 5.375387 12.012473 39 1 0 0.565259 6.224213 14.213616 40 1 0 0.609829 10.237096 12.691991 41 1 0 1.259919 9.375400 10.467574 42 1 0 4.721550 8.543460 5.030357 43 1 0 5.030317 6.848458 5.476378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085804 0.000000 3 F 5.632155 5.427397 0.000000 4 O 2.780108 4.935990 4.216284 0.000000 5 H 2.796602 4.445672 4.552329 0.964985 0.000000 6 N 6.828184 5.198697 5.434947 4.154621 4.670571 7 N 6.488218 5.219438 3.467851 4.010946 4.630964 8 N 5.308876 5.312044 3.615358 2.865713 3.618743 9 N 2.597881 7.648364 4.716751 4.190186 4.250628 10 N 9.321451 14.613895 11.547623 11.682372 11.604959 11 C 7.240077 5.125126 4.666942 4.576389 5.107719 12 C 5.576317 5.288091 4.849026 3.003232 3.661430 13 C 4.253501 5.770109 2.963212 2.344085 3.190685 14 C 3.317979 4.897603 2.828880 1.408020 1.951570 15 C 4.522223 3.609209 2.355113 2.456415 2.517164 16 C 5.036916 2.343036 3.624140 2.777663 2.478681 17 C 6.325416 1.348315 4.080486 4.160329 3.809238 18 C 7.057937 2.369734 3.619763 5.046017 4.812083 19 C 6.720911 3.625833 2.370045 4.883942 4.843798 20 C 5.538654 4.057828 1.375837 3.754862 3.871384 21 C 2.803070 5.814518 2.846100 2.389759 2.693050 22 C 1.766830 6.665686 4.154558 2.853096 2.980784 23 C 1.678652 8.406947 6.564647 4.410238 4.357930 24 C 2.556950 8.548101 6.033691 4.880513 4.865577 25 C 3.983415 9.773886 7.039627 6.336657 6.296867 26 C 4.664210 10.840461 8.388165 7.274277 7.200639 27 C 6.039632 12.015807 9.403310 8.611848 8.530082 28 C 6.743859 12.227435 9.261411 9.103684 9.038989 29 C 6.300772 11.299145 8.063904 8.381266 8.344987 30 C 4.997098 10.044868 6.861768 7.002000 6.982311 31 C 8.165960 13.535738 10.506215 10.526638 10.454159 32 H 8.272190 5.374256 5.218176 5.589222 6.056393 33 H 5.035105 5.671463 5.464565 2.681556 3.335047 34 H 4.747767 2.553790 4.517451 2.435112 1.977301 35 H 8.051171 2.577818 4.533557 6.083586 5.787312 36 H 3.748383 6.101560 2.181020 3.367648 3.650543 37 H 2.409574 9.176776 7.628674 5.180607 5.083745 38 H 4.371181 10.867854 8.766473 7.112874 7.025214 39 H 6.721670 12.865378 10.424416 9.389952 9.291695 40 H 7.134287 11.659291 8.201131 9.013817 8.989825 41 H 4.953062 9.381321 5.927261 6.577708 6.589942 42 H 4.888582 6.214921 2.329401 3.293134 4.058866 43 H 3.913115 6.636839 3.885725 2.490197 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875834 6.020311 0.000000 10 N 15.524317 14.281844 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940915 15.439267 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675068 12.100156 14 C 4.258155 3.348893 2.454910 3.765855 11.340366 15 C 4.257923 3.188213 2.854519 4.632715 12.028718 16 C 4.137481 3.714833 3.436527 5.573327 12.890421 17 C 4.755067 4.278877 4.389129 6.613791 13.684427 18 C 5.455483 4.463161 4.868734 6.853728 13.663374 19 C 5.522120 4.013401 4.463164 6.145727 12.893113 20 C 4.933898 3.323479 3.465962 5.035404 12.093578 21 C 5.697713 4.543499 3.748199 2.371040 9.902661 22 C 6.698341 5.793430 4.841198 1.339901 8.877942 23 C 8.460965 7.939845 6.815458 2.298286 7.751772 24 C 8.848850 7.973024 6.998008 1.333935 6.838069 25 C 10.268567 9.273352 8.358850 2.431347 5.370643 26 C 11.278219 10.444093 9.445858 3.705408 4.818492 27 C 12.592078 11.658876 10.709630 4.844330 3.498967 28 C 12.980659 11.829213 11.002574 5.044321 2.586962 29 C 12.120735 10.815121 10.091103 4.204594 3.500717 30 C 10.752898 9.498502 8.742680 2.823516 4.818594 31 C 14.382863 13.176736 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864792 16.319027 33 H 2.146349 3.226702 2.126272 6.608442 14.054728 34 H 3.985871 4.118538 3.586458 5.779741 13.116584 35 H 6.248681 5.346466 5.866325 7.783454 14.346392 36 H 6.180529 4.671350 4.143478 2.546297 9.701383 37 H 9.195212 8.844828 7.665086 3.329981 7.685822 38 H 11.138316 10.512036 9.422622 4.060435 5.615746 39 H 13.397716 12.566274 11.566912 5.803695 3.480211 40 H 12.605606 11.151723 10.537420 4.841586 3.482304 41 H 10.143568 8.745284 8.097753 2.462347 5.634735 42 H 4.201943 2.490036 2.046606 4.752532 11.943404 43 H 4.000447 3.234308 2.078055 4.620974 11.884095 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513674 0.000000 14 C 4.248044 3.198606 1.545853 0.000000 15 C 3.980682 3.592077 2.540641 1.556501 0.000000 16 C 4.079624 3.709673 3.553071 2.555290 1.394158 17 C 4.482108 4.662131 4.680222 3.817509 2.385234 18 C 4.844907 5.426224 5.061010 4.342827 2.786690 19 C 4.733429 5.329185 4.408452 3.852408 2.428217 20 C 4.276058 4.462060 3.140034 2.574979 1.390540 21 C 5.591074 4.605177 2.499599 1.471799 2.422951 22 C 6.772682 5.508234 3.569792 2.556672 3.604892 23 C 8.793827 7.197688 5.618529 4.709741 5.822228 24 C 8.972151 7.615483 5.676483 4.774008 5.742969 25 C 10.327916 9.040832 6.996528 6.141263 7.016354 26 C 11.447890 10.017779 8.108735 7.268899 8.217849 27 C 12.705757 11.337835 9.343866 8.526348 9.411811 28 C 12.950604 11.765075 9.605052 8.810099 9.565671 29 C 11.978155 10.952373 8.692650 7.912047 8.561594 30 C 10.639414 9.582394 7.353494 6.541969 7.234267 31 C 14.320061 13.172522 10.977101 10.203319 10.918241 32 H 1.077296 3.125735 4.440907 5.197785 4.724350 33 H 3.142698 1.075940 2.841387 3.310855 3.996857 34 H 4.280663 3.495646 3.790258 2.785853 2.174474 35 H 5.600316 6.361668 6.130050 5.424300 3.867827 36 H 5.840750 5.198323 2.904272 2.186420 2.665305 37 H 9.633354 7.926168 6.525935 5.653249 6.782090 38 H 11.434771 9.860128 8.145797 7.311013 8.350782 39 H 13.580033 12.127094 10.219574 9.409446 10.338433 40 H 12.354904 11.483838 9.146827 8.406745 8.935240 41 H 9.921563 9.028738 6.722791 5.934726 6.503987 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786887 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807614 2.396052 1.383430 0.000000 20 C 2.389808 2.709653 2.357395 1.365301 0.000000 21 C 3.547504 4.675431 4.972220 4.267806 2.988249 22 C 4.490484 5.660490 6.077451 5.482474 4.278974 23 C 6.425023 7.621340 8.216003 7.780287 6.638343 24 C 6.538250 7.625980 7.990126 7.385097 6.286150 25 C 7.842087 8.841970 9.087655 8.420199 7.400009 26 C 8.953605 9.990853 10.330819 9.733776 8.704108 27 C 10.177535 11.152550 11.402565 10.760335 9.787870 28 C 10.418497 11.292361 11.372673 10.634989 9.745454 29 C 9.486965 10.295879 10.261430 9.451615 8.605319 30 C 8.164790 9.030055 9.062640 8.272145 7.356793 31 C 11.776952 12.603342 12.623079 11.864961 11.028474 32 H 4.726008 4.843611 5.036864 5.002029 4.807885 33 H 4.037807 5.143525 6.065936 6.025680 5.069601 34 H 1.079244 2.126408 3.392106 3.885350 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854607 4.842171 3.898859 2.685430 37 H 7.280786 8.484306 9.157315 8.791694 7.663718 38 H 8.990086 10.095627 10.573079 10.066146 8.992904 39 H 11.052580 12.052085 12.362640 11.763489 10.779413 40 H 9.905838 10.617309 10.443664 9.568358 8.814509 41 H 7.506144 8.302342 8.221484 7.356851 6.481785 42 H 4.061852 5.006586 5.091704 4.186039 2.942891 43 H 4.396330 5.620230 6.098940 5.468177 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777662 2.415232 0.000000 24 C 3.517092 2.218653 1.402318 0.000000 25 C 4.793445 3.598253 2.550641 1.467681 0.000000 26 C 6.005939 4.716984 3.012094 2.500058 1.397129 27 C 7.201787 5.971802 4.393495 3.765629 2.413434 28 C 7.395180 6.315485 5.203901 4.251143 2.783682 29 C 6.455453 5.537163 4.959645 3.745867 2.413962 30 C 5.092582 4.156679 3.787959 2.470975 1.398072 31 C 8.773635 7.727965 6.606564 5.679132 4.211693 32 H 6.500886 7.732945 9.813658 9.941025 11.273570 33 H 4.635366 5.295996 6.678923 7.273640 8.722771 34 H 3.876853 4.596240 6.235725 6.578196 7.945116 35 H 6.007711 7.073564 9.162086 8.905108 9.943383 36 H 1.080683 2.083643 4.443441 3.855859 4.912989 37 H 4.820873 3.474500 1.077406 2.231316 2.933232 38 H 6.185403 4.828122 2.704239 2.736193 2.159333 39 H 8.133108 6.856769 5.044734 4.638771 3.393406 40 H 6.936323 6.178095 5.901970 4.611066 3.394607 41 H 4.464969 3.769816 4.060372 2.659517 2.142376 42 H 2.685540 3.869243 6.057963 5.875226 7.070108 43 H 2.815468 3.532836 5.242855 5.441809 6.763528 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427257 13.666020 13.857767 12.839121 11.517042 33 H 9.586783 10.937101 11.481706 10.778549 9.407327 34 H 8.941346 10.220013 10.600930 9.782784 8.441385 35 H 11.182621 12.209958 12.128423 11.000784 9.855351 36 H 6.235416 7.305455 7.293830 6.206010 4.909345 37 H 2.874765 4.205056 5.250330 5.291327 4.305451 38 H 1.080172 2.124141 3.375694 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401312 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266095 9.415759 9.528855 8.517149 7.231932 43 H 7.762868 9.016734 9.382264 8.580210 7.254641 31 32 33 34 35 31 C 0.000000 32 H 15.211252 0.000000 33 H 12.901325 4.154378 0.000000 34 H 11.985872 5.007186 3.573404 0.000000 35 H 13.336411 5.625356 7.022923 4.249140 0.000000 36 H 8.609980 6.650593 5.403067 4.510844 5.826383 37 H 6.580422 10.670687 7.302287 6.983008 10.088283 38 H 4.567048 12.447899 9.324204 8.848945 11.452142 39 H 2.665268 14.561032 11.660763 11.026921 13.171100 40 H 2.667109 13.162248 11.397454 10.301384 11.126063 41 H 4.583271 10.751623 8.964023 7.896495 9.000826 42 H 10.851875 4.578635 3.826868 4.526043 6.125443 43 H 10.758286 5.144902 2.779514 4.438182 7.174878 36 37 38 39 40 36 H 0.000000 37 H 5.517939 0.000000 38 H 6.586534 2.202241 0.000000 39 H 8.302552 4.645497 2.446387 0.000000 40 H 6.530078 6.312915 4.945857 4.291918 0.000000 41 H 4.103261 4.787346 4.288244 4.944225 2.472482 42 H 2.671342 7.027064 8.431972 10.343399 8.858627 43 H 3.373229 6.062511 7.711298 9.831874 9.115298 41 42 43 41 H 0.000000 42 H 6.499103 0.000000 43 H 6.746360 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355090 0.0584401 0.0556473 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1993645254 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1641702839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000071 0.000040 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2523 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3170 986. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000903 -0.000000100 -0.000000287 2 9 -0.000001893 0.000002449 0.000000633 3 9 0.000000845 0.000000025 0.000000419 4 8 -0.000001468 0.000000126 -0.000000588 5 1 -0.000001677 0.000000580 -0.000000351 6 7 -0.000002459 -0.000000279 -0.000001303 7 7 -0.000000648 -0.000000445 -0.000000626 8 7 -0.000001534 -0.000000648 -0.000001101 9 7 0.000000700 -0.000000369 0.000000094 10 7 0.000003767 -0.000000743 0.000001025 11 6 -0.000002013 -0.000000356 -0.000000843 12 6 -0.000001892 -0.000000463 -0.000000940 13 6 -0.000000833 -0.000000750 -0.000000650 14 6 -0.000000907 0.000000013 -0.000000232 15 6 -0.000000468 0.000000320 0.000000331 16 6 -0.000001273 0.000001333 0.000000171 17 6 -0.000001166 0.000001891 0.000000740 18 6 -0.000000669 0.000001472 0.000000726 19 6 0.000000139 0.000002177 0.000000731 20 6 0.000000199 0.000000257 0.000000560 21 6 -0.000000028 -0.000000144 -0.000000049 22 6 -0.000000059 -0.000000234 -0.000000201 23 6 -0.000000373 -0.000000438 -0.000000564 24 6 0.000000558 -0.000000169 -0.000000042 25 6 0.000001194 -0.000000399 0.000000177 26 6 0.000001022 -0.000000550 0.000000095 27 6 0.000001669 -0.000000551 0.000000307 28 6 0.000002551 -0.000000663 0.000000586 29 6 0.000002666 -0.000000484 0.000000864 30 6 0.000002014 -0.000000411 0.000000550 31 6 0.000003120 -0.000000626 0.000000970 32 1 -0.000001772 -0.000000164 -0.000000820 33 1 -0.000002488 -0.000000580 -0.000001341 34 1 -0.000001930 0.000001316 -0.000000007 35 1 -0.000000446 0.000002482 0.000001230 36 1 0.000000613 -0.000000232 0.000000169 37 1 -0.000000632 -0.000000361 -0.000000509 38 1 0.000000385 -0.000000611 -0.000000190 39 1 0.000001564 -0.000000740 0.000000209 40 1 0.000003300 -0.000000412 0.000001082 41 1 0.000002125 -0.000000283 0.000000700 42 1 -0.000000059 -0.000000972 -0.000000611 43 1 -0.000000840 -0.000001265 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003767 RMS 0.000001141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000085 Search for a local minimum. Step number 124 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -3.18D-12 DEPred=-1.72D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-8.46222031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40278 0.59722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.33883 -0.00000 -0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 -0.00000 0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 -0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 -0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 -0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 -0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 -0.00000 0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 -0.00000 0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 -0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 -0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 -0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 -0.00000 0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 -0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 -0.00000 -0.00000 -0.00000 2.63092 R28 2.61430 0.00000 0.00000 -0.00000 0.00000 2.61430 R29 2.05202 0.00000 0.00000 -0.00000 0.00000 2.05202 R30 2.58004 0.00000 0.00000 -0.00000 0.00000 2.58005 R31 2.60319 -0.00000 -0.00000 0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 -0.00000 0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 0.00000 2.64197 R38 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 0.00000 -0.00000 0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 -0.00000 0.00000 -0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 -0.00000 -0.00000 0.00000 -0.00000 2.64215 R43 2.69855 0.00000 -0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 -0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 -0.00000 0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 -0.00000 -0.00000 -0.00000 1.78881 A4 1.78501 -0.00000 -0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 -0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 -0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 -0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 -0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 -0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 -0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 0.00000 1.87862 A17 1.91750 -0.00000 -0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 -0.00000 0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 -0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 -0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08642 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 -0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 -0.00000 0.00000 0.08774 D72 -3.11316 -0.00000 0.00000 -0.00000 0.00000 -3.11316 D73 -3.06521 -0.00000 -0.00000 0.00000 -0.00000 -3.06521 D74 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 -0.00000 0.00000 -0.00000 0.00240 D76 3.13395 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13230 0.00000 -0.00000 0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 -0.00000 0.00000 -0.00000 -0.00075 D79 -3.08645 -0.00000 -0.00005 0.00000 -0.00005 -3.08649 D80 0.05619 -0.00000 -0.00004 0.00000 -0.00004 0.05615 D81 0.06575 -0.00000 -0.00005 0.00000 -0.00005 0.06570 D82 -3.07480 -0.00000 -0.00005 0.00000 -0.00005 -3.07485 D83 -3.13838 0.00000 0.00000 -0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 -0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 -0.00000 -0.00000 -0.00000 0.00216 D86 -3.13473 -0.00000 -0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D89 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 -0.00000 0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00395 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 -0.00000 0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 -0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 -0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 -0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D102 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.352162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234289 5.342314 7.762456 2 9 0 -0.198559 7.362764 1.421511 3 9 0 2.998700 10.100561 4.847682 4 8 0 2.761357 5.897939 5.089914 5 1 0 1.817850 5.707480 5.021248 6 7 0 4.873584 6.227591 1.527512 7 7 0 4.819756 8.234191 2.561553 8 7 0 4.705049 7.231184 3.459933 9 7 0 1.903800 7.715300 8.766795 10 7 0 -0.137024 9.173426 15.922660 11 6 0 4.921965 7.579982 1.423057 12 6 0 4.727324 6.046975 2.824484 13 6 0 4.442723 7.513012 4.846436 14 6 0 2.948304 7.290978 5.173659 15 6 0 2.060760 8.056274 4.149315 16 6 0 1.277396 7.345466 3.241148 17 6 0 0.552539 8.055235 2.301449 18 6 0 0.533910 9.447147 2.278529 19 6 0 1.343436 10.150894 3.152192 20 6 0 2.099726 9.442024 4.040772 21 6 0 2.594256 7.819431 6.500905 22 6 0 2.235030 7.103524 7.621653 23 6 0 1.793050 5.501510 9.374237 24 6 0 1.660234 6.846266 9.749057 25 6 0 1.277555 7.323457 11.083199 26 6 0 1.080189 6.438975 12.146546 27 6 0 0.716274 6.910698 13.393882 28 6 0 0.545615 8.283465 13.591491 29 6 0 0.742680 9.176964 12.534279 30 6 0 1.106015 8.695198 11.291785 31 6 0 0.168957 8.774644 14.878384 32 1 0 5.042456 8.095779 0.484973 33 1 0 4.637770 5.109132 3.344172 34 1 0 1.259815 6.266853 3.208678 35 1 0 -0.156493 9.934292 1.596489 36 1 0 2.603946 8.893404 6.620754 37 1 0 1.641121 4.627630 9.985837 38 1 0 1.212681 5.375380 12.012450 39 1 0 0.565166 6.224208 14.213591 40 1 0 0.609916 10.237105 12.692009 41 1 0 1.260009 9.375407 10.467594 42 1 0 4.721547 8.543472 5.030355 43 1 0 5.030325 6.848471 5.476375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085800 0.000000 3 F 5.632154 5.427397 0.000000 4 O 2.780109 4.935990 4.216282 0.000000 5 H 2.796604 4.445669 4.552328 0.964985 0.000000 6 N 6.828186 5.198702 5.434944 4.154621 4.670569 7 N 6.488220 5.219442 3.467848 4.010946 4.630962 8 N 5.308879 5.312048 3.615356 2.865714 3.618743 9 N 2.597881 7.648359 4.716749 4.190186 4.250630 10 N 9.321452 14.613883 11.547619 11.682372 11.604960 11 C 7.240079 5.125130 4.666938 4.576388 5.107717 12 C 5.576320 5.288097 4.849024 3.003234 3.661430 13 C 4.253503 5.770111 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036913 2.343036 3.624140 2.777663 2.478678 17 C 6.325411 1.348316 4.080485 4.160329 3.809235 18 C 7.057932 2.369734 3.619763 5.046016 4.812080 19 C 6.720908 3.625834 2.370046 4.883942 4.843797 20 C 5.538652 4.057827 1.375837 3.754862 3.871383 21 C 2.803070 5.814516 2.846099 2.389759 2.693052 22 C 1.766830 6.665682 4.154556 2.853096 2.980786 23 C 1.678652 8.406939 6.564645 4.410238 4.357930 24 C 2.556950 8.548093 6.033689 4.880513 4.865578 25 C 3.983415 9.773876 7.039625 6.336658 6.296868 26 C 4.664210 10.840431 8.388165 7.274277 7.200632 27 C 6.039632 12.015779 9.403310 8.611848 8.530076 28 C 6.743859 12.227424 9.261407 9.103684 9.038991 29 C 6.300772 11.299153 8.063897 8.381267 8.344995 30 C 4.997099 10.044879 6.861762 7.002001 6.982321 31 C 8.165960 13.535726 10.506211 10.526638 10.454160 32 H 8.272191 5.374259 5.218172 5.589221 6.056389 33 H 5.035109 5.671469 5.464564 2.681558 3.335049 34 H 4.747765 2.553789 4.517452 2.435113 1.977299 35 H 8.051165 2.577817 4.533557 6.083586 5.787309 36 H 3.748382 6.101559 2.181019 3.367649 3.650545 37 H 2.409573 9.176768 7.628672 5.180606 5.083745 38 H 4.371181 10.867809 8.766476 7.112874 7.025200 39 H 6.721670 12.865337 10.424417 9.389952 9.291685 40 H 7.134288 11.659313 8.201122 9.013818 8.989838 41 H 4.953063 9.381352 5.927252 6.577711 6.589960 42 H 4.888583 6.214923 2.329399 3.293134 4.058866 43 H 3.913119 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020311 0.000000 10 N 15.524317 14.281842 13.510646 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787243 14.317779 13 C 3.585136 2.425478 1.438969 4.675069 12.100157 14 C 4.258155 3.348893 2.454911 3.765855 11.340365 15 C 4.257923 3.188213 2.854520 4.632712 12.028713 16 C 4.137483 3.714836 3.436530 5.573324 12.890414 17 C 4.755070 4.278881 4.389132 6.613786 13.684416 18 C 5.455487 4.463165 4.868737 6.853721 13.663360 19 C 5.522123 4.013404 4.463166 6.145722 12.893101 20 C 4.933897 3.323479 3.465962 5.035400 12.093571 21 C 5.697712 4.543498 3.748199 2.371040 9.902659 22 C 6.698341 5.793430 4.841199 1.339901 8.877942 23 C 8.460968 7.939847 6.815461 2.298286 7.751773 24 C 8.848852 7.973025 6.998010 1.333935 6.838069 25 C 10.268568 9.273353 8.358852 2.431347 5.370643 26 C 11.278227 10.444102 9.445870 3.705409 4.818492 27 C 12.592085 11.658883 10.709640 4.844330 3.498967 28 C 12.980660 11.829212 11.002575 5.044321 2.586962 29 C 12.120730 10.815112 10.091095 4.204592 3.500717 30 C 10.752892 9.498493 8.742671 2.823515 4.818594 31 C 14.382863 13.176735 12.383029 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608445 14.054732 34 H 3.985874 4.118540 3.586461 5.779739 13.116580 35 H 6.248686 5.346471 5.866328 7.783445 14.346375 36 H 6.180528 4.671348 4.143477 2.546296 9.701381 37 H 9.195214 8.844830 7.665088 3.329981 7.685826 38 H 11.138330 10.512053 9.422643 4.060437 5.615745 39 H 13.397727 12.566287 11.566927 5.803696 3.480211 40 H 12.605597 11.151707 10.537405 4.841585 3.482304 41 H 10.143557 8.745265 8.097735 2.462344 5.634735 42 H 4.201943 2.490036 2.046606 4.752531 11.943403 43 H 4.000447 3.234308 2.078055 4.620976 11.884098 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482111 4.662135 4.680224 3.817508 2.385234 18 C 4.844910 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329188 4.408454 3.852408 2.428218 20 C 4.276056 4.462061 3.140034 2.574978 1.390540 21 C 5.591073 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508235 3.569793 2.556672 3.604890 23 C 8.793828 7.197692 5.618531 4.709741 5.822225 24 C 8.972151 7.615486 5.676486 4.774008 5.742965 25 C 10.327916 9.040834 6.996530 6.141263 7.016350 26 C 11.447897 10.017790 8.108749 7.268901 8.217839 27 C 12.705763 11.337845 9.343877 8.526349 9.411801 28 C 12.950602 11.765077 9.605053 8.810099 9.565666 29 C 11.978148 10.952367 8.692640 7.912044 8.561595 30 C 10.639406 9.582388 7.353483 6.541967 7.234269 31 C 14.320059 13.172524 10.977102 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280665 3.495651 3.790260 2.785854 2.174474 35 H 5.600320 6.361673 6.130052 5.424299 3.867827 36 H 5.840748 5.198323 2.904270 2.186420 2.665305 37 H 9.633355 7.926171 6.525937 5.653248 6.782086 38 H 11.434784 9.860146 8.145821 7.311017 8.350768 39 H 13.580043 12.127108 10.219592 9.409448 10.338420 40 H 12.354891 11.483828 9.146809 8.406742 8.935245 41 H 9.921548 9.028725 6.722768 5.934723 6.503997 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807615 2.396053 1.383430 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490481 5.660486 6.077446 5.482471 4.278971 23 C 6.425018 7.621333 8.215994 7.780281 6.638339 24 C 6.538245 7.625972 7.990117 7.385090 6.286146 25 C 7.842082 8.841961 9.087644 8.420190 7.400004 26 C 8.953588 9.990828 10.330793 9.733758 8.704098 27 C 10.177519 11.152526 11.402539 10.760316 9.787860 28 C 10.418491 11.292351 11.372661 10.634979 9.745448 29 C 9.486970 10.295885 10.261433 9.451614 8.605318 30 C 8.164797 9.030063 9.062645 8.272146 7.356793 31 C 11.776945 12.603331 12.623066 11.864950 11.028467 32 H 4.726008 4.843613 5.036866 5.002030 4.807883 33 H 4.037811 5.143530 6.065940 6.025683 5.069602 34 H 1.079244 2.126408 3.392106 3.885351 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280780 8.484298 9.157307 8.791688 7.663714 38 H 8.990059 10.095591 10.573043 10.066121 8.992891 39 H 11.052556 12.052052 12.362606 11.763465 10.779400 40 H 9.905851 10.617325 10.443677 9.568364 8.814510 41 H 7.506164 8.302367 8.221506 7.356864 6.481790 42 H 4.061854 5.006588 5.091707 4.186041 2.942892 43 H 4.396331 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012094 2.500059 1.397129 27 C 7.201788 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092579 4.156678 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606566 5.679132 4.211694 32 H 6.500884 7.732944 9.813659 9.941024 11.273569 33 H 4.635367 5.295998 6.678928 7.273644 8.722775 34 H 3.876853 4.596239 6.235721 6.578192 7.945112 35 H 6.007708 7.073559 9.162076 8.905098 9.943370 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820873 3.474500 1.077406 2.231317 2.933235 38 H 6.185407 4.828124 2.704238 2.736194 2.159334 39 H 8.133110 6.856770 5.044734 4.638771 3.393406 40 H 6.936319 6.178094 5.901972 4.611066 3.394607 41 H 4.464964 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869243 6.057965 5.875227 7.070109 43 H 2.815468 3.532838 5.242860 5.441813 6.763532 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427263 13.666024 13.857764 12.839113 11.517034 33 H 9.586796 10.937113 11.481710 10.778546 9.407322 34 H 8.941330 10.219998 10.600925 9.782792 8.441394 35 H 11.182590 12.209927 12.128407 11.000787 9.855357 36 H 6.235417 7.305456 7.293828 6.206005 4.909340 37 H 2.874766 4.205057 5.250334 5.291331 4.305455 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266110 9.415771 9.528855 8.517135 7.231916 43 H 7.762889 9.016753 9.382268 8.580198 7.254627 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901329 4.154378 0.000000 34 H 11.985867 5.007186 3.573410 0.000000 35 H 13.336395 5.625360 7.022928 4.249140 0.000000 36 H 8.609978 6.650590 5.403068 4.510845 5.826381 37 H 6.580425 10.670688 7.302292 6.983003 10.088273 38 H 4.567048 12.447911 9.324224 8.848918 11.452099 39 H 2.665268 14.561040 11.660779 11.026898 13.171059 40 H 2.667109 13.162235 11.397446 10.301400 11.126080 41 H 4.583271 10.751609 8.964012 7.896517 9.000852 42 H 10.851875 4.578636 3.826868 4.526046 6.125446 43 H 10.758290 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586539 2.202238 0.000000 39 H 8.302554 4.645497 2.446386 0.000000 40 H 6.530071 6.312920 4.945856 4.291918 0.000000 41 H 4.103252 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027066 8.431999 10.343419 8.858604 43 H 3.373229 6.062515 7.711335 9.831902 9.115275 41 42 43 41 H 0.000000 42 H 6.499072 0.000000 43 H 6.746330 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355086 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1994972056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643029665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2876 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3370 2669. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 -0.000000187 -0.000000419 2 9 -0.000001892 0.000002462 0.000000661 3 9 0.000000722 0.000000013 0.000000306 4 8 -0.000001532 0.000000076 -0.000000568 5 1 -0.000001600 0.000000604 -0.000000307 6 7 -0.000002455 -0.000000304 -0.000001179 7 7 -0.000001011 -0.000000499 -0.000000688 8 7 -0.000001305 -0.000000635 -0.000000901 9 7 0.000000668 -0.000000391 0.000000114 10 7 0.000003732 -0.000000723 0.000001082 11 6 -0.000001764 -0.000000301 -0.000000885 12 6 -0.000002130 -0.000000488 -0.000001124 13 6 -0.000000686 -0.000000784 -0.000000720 14 6 -0.000000771 -0.000000047 -0.000000210 15 6 -0.000000547 0.000000577 0.000000207 16 6 -0.000001287 0.000001292 0.000000221 17 6 -0.000001242 0.000001797 0.000000623 18 6 -0.000000593 0.000001676 0.000000787 19 6 0.000000258 0.000001886 0.000000865 20 6 0.000000185 0.000000425 0.000000508 21 6 -0.000000048 -0.000000170 0.000000031 22 6 -0.000000007 -0.000000133 -0.000000207 23 6 -0.000000340 -0.000000320 -0.000000427 24 6 0.000000517 -0.000000260 -0.000000088 25 6 0.000001189 -0.000000450 0.000000213 26 6 0.000001045 -0.000000547 0.000000082 27 6 0.000001695 -0.000000616 0.000000313 28 6 0.000002509 -0.000000591 0.000000654 29 6 0.000002650 -0.000000469 0.000000808 30 6 0.000001991 -0.000000391 0.000000588 31 6 0.000003185 -0.000000668 0.000000876 32 1 -0.000001768 -0.000000159 -0.000000810 33 1 -0.000002487 -0.000000565 -0.000001335 34 1 -0.000001903 0.000001307 -0.000000003 35 1 -0.000000431 0.000002465 0.000001221 36 1 0.000000622 -0.000000248 0.000000134 37 1 -0.000000630 -0.000000362 -0.000000503 38 1 0.000000412 -0.000000593 -0.000000181 39 1 0.000001579 -0.000000729 0.000000207 40 1 0.000003284 -0.000000428 0.000001075 41 1 0.000002105 -0.000000293 0.000000687 42 1 -0.000000074 -0.000000996 -0.000000612 43 1 -0.000000870 -0.000001237 -0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003732 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000047 Search for a local minimum. Step number 125 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 8.19D-12 DEPred=-2.35D-11 R=-3.48D-01 Trust test=-3.48D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.48365049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61430 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08329 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 -0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 -0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 -0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 -0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00796 -0.00000 0.00000 0.00000 0.00000 0.00796 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20905 D44 1.01981 -0.00000 0.00000 -0.00000 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-3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08642 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11316 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08649 0.00000 0.00000 0.00001 0.00001 -3.08649 D80 0.05615 0.00000 0.00000 0.00001 0.00001 0.05615 D81 0.06570 0.00000 0.00000 0.00001 0.00001 0.06571 D82 -3.07485 0.00000 0.00000 0.00001 0.00001 -3.07484 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00395 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.112829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234287 5.342314 7.762456 2 9 0 -0.198558 7.362767 1.421509 3 9 0 2.998700 10.100560 4.847683 4 8 0 2.761355 5.897939 5.089914 5 1 0 1.817847 5.707481 5.021246 6 7 0 4.873584 6.227589 1.527513 7 7 0 4.819758 8.234189 2.561554 8 7 0 4.705048 7.231183 3.459934 9 7 0 1.903800 7.715301 8.766795 10 7 0 -0.137023 9.173424 15.922661 11 6 0 4.921965 7.579981 1.423059 12 6 0 4.727323 6.046973 2.824485 13 6 0 4.442722 7.513011 4.846437 14 6 0 2.948303 7.290978 5.173659 15 6 0 2.060760 8.056274 4.149314 16 6 0 1.277396 7.345467 3.241147 17 6 0 0.552541 8.055237 2.301448 18 6 0 0.533913 9.447149 2.278527 19 6 0 1.343438 10.150897 3.152192 20 6 0 2.099727 9.442024 4.040772 21 6 0 2.594255 7.819431 6.500905 22 6 0 2.235029 7.103524 7.621653 23 6 0 1.793049 5.501511 9.374237 24 6 0 1.660234 6.846267 9.749057 25 6 0 1.277556 7.323458 11.083198 26 6 0 1.080196 6.438976 12.146547 27 6 0 0.716282 6.910698 13.393884 28 6 0 0.545616 8.283465 13.591492 29 6 0 0.742673 9.176963 12.534278 30 6 0 1.106009 8.695197 11.291784 31 6 0 0.168958 8.774643 14.878384 32 1 0 5.042458 8.095777 0.484974 33 1 0 4.637767 5.109130 3.344173 34 1 0 1.259814 6.266855 3.208676 35 1 0 -0.156489 9.934295 1.596486 36 1 0 2.603945 8.893404 6.620754 37 1 0 1.641119 4.627631 9.985837 38 1 0 1.212694 5.375382 12.012453 39 1 0 0.565179 6.224208 14.213594 40 1 0 0.609904 10.237104 12.692007 41 1 0 1.259997 9.375407 10.467592 42 1 0 4.721547 8.543470 5.030356 43 1 0 5.030323 6.848469 5.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085801 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796605 4.445669 4.552328 0.964985 0.000000 6 N 6.828185 5.198701 5.434945 4.154621 4.670568 7 N 6.488219 5.219441 3.467849 4.010946 4.630962 8 N 5.308878 5.312047 3.615356 2.865714 3.618742 9 N 2.597881 7.648360 4.716748 4.190186 4.250631 10 N 9.321452 14.613886 11.547618 11.682371 11.604961 11 C 7.240078 5.125129 4.666940 4.576388 5.107716 12 C 5.576319 5.288096 4.849024 3.003233 3.661429 13 C 4.253502 5.770111 2.963210 2.344085 3.190684 14 C 3.317978 4.897603 2.828878 1.408020 1.951570 15 C 4.522221 3.609209 2.355113 2.456414 2.517162 16 C 5.036914 2.343036 3.624140 2.777663 2.478677 17 C 6.325412 1.348316 4.080485 4.160329 3.809234 18 C 7.057933 2.369734 3.619763 5.046016 4.812080 19 C 6.720909 3.625835 2.370046 4.883944 4.843798 20 C 5.538652 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814517 2.846097 2.389759 2.693053 22 C 1.766830 6.665683 4.154555 2.853096 2.980787 23 C 1.678652 8.406941 6.564643 4.410237 4.357931 24 C 2.556950 8.548095 6.033687 4.880512 4.865580 25 C 3.983415 9.773878 7.039623 6.336657 6.296869 26 C 4.664210 10.840436 8.388163 7.274276 7.200634 27 C 6.039631 12.015783 9.403308 8.611847 8.530078 28 C 6.743859 12.227426 9.261406 9.103683 9.038992 29 C 6.300772 11.299153 8.063897 8.381267 8.344996 30 C 4.997099 10.044879 6.861761 7.002001 6.982321 31 C 8.165960 13.535729 10.506211 10.526637 10.454161 32 H 8.272190 5.374258 5.218173 5.589222 6.056388 33 H 5.035108 5.671468 5.464563 2.681557 3.335047 34 H 4.747766 2.553789 4.517452 2.435114 1.977299 35 H 8.051166 2.577817 4.533557 6.083586 5.787309 36 H 3.748382 6.101559 2.181018 3.367648 3.650545 37 H 2.409573 9.176769 7.628670 5.180606 5.083746 38 H 4.371180 10.867816 8.766473 7.112873 7.025202 39 H 6.721669 12.865343 10.424414 9.389951 9.291687 40 H 7.134288 11.659312 8.201123 9.013818 8.989838 41 H 4.953064 9.381349 5.927252 6.577711 6.589959 42 H 4.888582 6.214923 2.329399 3.293134 4.058866 43 H 3.913117 6.636840 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964929 6.875832 6.020311 0.000000 10 N 15.524316 14.281842 13.510645 7.582711 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787242 14.317778 13 C 3.585136 2.425478 1.438969 4.675067 12.100156 14 C 4.258155 3.348893 2.454910 3.765855 11.340365 15 C 4.257923 3.188213 2.854519 4.632713 12.028714 16 C 4.137482 3.714835 3.436529 5.573325 12.890416 17 C 4.755069 4.278881 4.389132 6.613787 13.684418 18 C 5.455486 4.463164 4.868737 6.853722 13.663362 19 C 5.522124 4.013405 4.463167 6.145723 12.893103 20 C 4.933897 3.323479 3.465962 5.035400 12.093572 21 C 5.697712 4.543498 3.748198 2.371040 9.902659 22 C 6.698340 5.793429 4.841198 1.339901 8.877942 23 C 8.460966 7.939845 6.815459 2.298286 7.751773 24 C 8.848850 7.973024 6.998008 1.333935 6.838069 25 C 10.268567 9.273352 8.358851 2.431347 5.370643 26 C 11.278225 10.444099 9.445867 3.705409 4.818492 27 C 12.592082 11.658881 10.709637 4.844330 3.498967 28 C 12.980659 11.829211 11.002574 5.044321 2.586962 29 C 12.120730 10.815113 10.091095 4.204593 3.500717 30 C 10.752892 9.498493 8.742672 2.823515 4.818594 31 C 14.382863 13.176734 12.383028 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319024 33 H 2.146349 3.226702 2.126272 6.608443 14.054731 34 H 3.985873 4.118540 3.586461 5.779740 13.116581 35 H 6.248684 5.346470 5.866327 7.783447 14.346379 36 H 6.180528 4.671348 4.143476 2.546296 9.701381 37 H 9.195212 8.844828 7.665087 3.329980 7.685825 38 H 11.138327 10.512049 9.422638 4.060436 5.615745 39 H 13.397724 12.566284 11.566924 5.803695 3.480211 40 H 12.605598 11.151709 10.537407 4.841585 3.482304 41 H 10.143558 8.745268 8.097737 2.462345 5.634735 42 H 4.201943 2.490036 2.046606 4.752530 11.943402 43 H 4.000447 3.234308 2.078055 4.620974 11.884097 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980681 3.592077 2.540641 1.556500 0.000000 16 C 4.079624 3.709675 3.553072 2.555290 1.394158 17 C 4.482110 4.662134 4.680223 3.817508 2.385234 18 C 4.844909 5.426228 5.061011 4.342826 2.786690 19 C 4.733431 5.329189 4.408454 3.852409 2.428219 20 C 4.276056 4.462060 3.140034 2.574978 1.390540 21 C 5.591073 4.605176 2.499598 1.471799 2.422950 22 C 6.772681 5.508234 3.569791 2.556672 3.604890 23 C 8.793827 7.197690 5.618529 4.709741 5.822225 24 C 8.972150 7.615484 5.676484 4.774008 5.742965 25 C 10.327915 9.040833 6.996528 6.141262 7.016351 26 C 11.447895 10.017787 8.108745 7.268899 8.217840 27 C 12.705761 11.337842 9.343874 8.526348 9.411802 28 C 12.950602 11.765076 9.605052 8.810098 9.565667 29 C 11.978148 10.952367 8.692641 7.912045 8.561595 30 C 10.639407 9.582388 7.353484 6.541967 7.234269 31 C 14.320059 13.172523 10.977101 10.203318 10.918237 32 H 1.077297 3.125735 4.440907 5.197784 4.724349 33 H 3.142698 1.075940 2.841387 3.310856 3.996858 34 H 4.280664 3.495650 3.790260 2.785854 2.174474 35 H 5.600319 6.361671 6.130052 5.424299 3.867827 36 H 5.840748 5.198322 2.904270 2.186420 2.665305 37 H 9.633353 7.926169 6.525936 5.653247 6.782086 38 H 11.434781 9.860142 8.145816 7.311015 8.350769 39 H 13.580041 12.127104 10.219588 9.409447 10.338421 40 H 12.354893 11.483829 9.146811 8.406743 8.935245 41 H 9.921550 9.028727 6.722770 5.934723 6.503996 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149945 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382832 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547504 4.675430 4.972217 4.267805 2.988247 22 C 4.490482 5.660486 6.077447 5.482472 4.278971 23 C 6.425019 7.621334 8.215995 7.780282 6.638339 24 C 6.538246 7.625974 7.990119 7.385091 6.286146 25 C 7.842083 8.841962 9.087646 8.420191 7.400004 26 C 8.953590 9.990831 10.330796 9.733760 8.704099 27 C 10.177521 11.152530 11.402543 10.760319 9.787861 28 C 10.418492 11.292353 11.372663 10.634980 9.745449 29 C 9.486970 10.295885 10.261433 9.451614 8.605318 30 C 8.164797 9.030062 9.062644 8.272146 7.356793 31 C 11.776947 12.603333 12.623068 11.864951 11.028468 32 H 4.726007 4.843612 5.036866 5.002031 4.807884 33 H 4.037810 5.143529 6.065939 6.025684 5.069602 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280781 8.484299 9.157308 8.791689 7.663713 38 H 8.990063 10.095595 10.573048 10.066125 8.992892 39 H 11.052560 12.052056 12.362611 11.763469 10.779401 40 H 9.905851 10.617324 10.443676 9.568364 8.814511 41 H 7.506162 8.302364 8.221504 7.356863 6.481790 42 H 4.061854 5.006588 5.091706 4.186041 2.942892 43 H 4.396330 5.620231 6.098941 5.468179 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218652 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005940 4.716984 3.012093 2.500058 1.397129 27 C 7.201787 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203902 4.251143 2.783682 29 C 6.455450 5.537162 4.959647 3.745867 2.413962 30 C 5.092580 4.156679 3.787961 2.470975 1.398072 31 C 8.773634 7.727965 6.606565 5.679132 4.211693 32 H 6.500884 7.732943 9.813657 9.941023 11.273568 33 H 4.635367 5.295997 6.678925 7.273642 8.722773 34 H 3.876854 4.596240 6.235722 6.578193 7.945113 35 H 6.007708 7.073560 9.162078 8.905100 9.943373 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933234 38 H 6.185406 4.828123 2.704238 2.736194 2.159333 39 H 8.133109 6.856769 5.044733 4.638771 3.393406 40 H 6.936320 6.178094 5.901972 4.611066 3.394607 41 H 4.464965 3.769815 4.060374 2.659517 2.142376 42 H 2.685539 3.869242 6.057963 5.875226 7.070107 43 H 2.815468 3.532837 5.242858 5.441811 6.763530 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785827 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427261 13.666022 13.857764 12.839114 11.517035 33 H 9.586792 10.937110 11.481708 10.778545 9.407322 34 H 8.941332 10.220000 10.600927 9.782792 8.441394 35 H 11.182595 12.209932 12.128410 11.000788 9.855357 36 H 6.235417 7.305455 7.293828 6.206006 4.909340 37 H 2.874765 4.205057 5.250333 5.291331 4.305454 38 H 1.080171 2.124141 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865809 3.401311 2.151723 1.080002 2.141079 41 H 3.387307 3.864401 3.385473 2.139672 1.079671 42 H 8.266107 9.415768 9.528854 8.517136 7.231917 43 H 7.762885 9.016749 9.382266 8.580199 7.254628 31 32 33 34 35 31 C 0.000000 32 H 15.211250 0.000000 33 H 12.901327 4.154378 0.000000 34 H 11.985869 5.007186 3.573409 0.000000 35 H 13.336398 5.625358 7.022927 4.249140 0.000000 36 H 8.609978 6.650590 5.403067 4.510845 5.826381 37 H 6.580424 10.670686 7.302290 6.983005 10.088274 38 H 4.567048 12.447908 9.324220 8.848922 11.452105 39 H 2.665268 14.561037 11.660775 11.026901 13.171065 40 H 2.667109 13.162237 11.397446 10.301399 11.126079 41 H 4.583271 10.751610 8.964013 7.896515 9.000850 42 H 10.851874 4.578636 3.826868 4.526045 6.125446 43 H 10.758289 5.144902 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586537 2.202237 0.000000 39 H 8.302553 4.645496 2.446386 0.000000 40 H 6.530072 6.312919 4.945856 4.291918 0.000000 41 H 4.103253 4.787350 4.288244 4.944224 2.472482 42 H 2.671340 7.027064 8.431993 10.343415 8.858606 43 H 3.373228 6.062513 7.711328 9.831897 9.115278 41 42 43 41 H 0.000000 42 H 6.499076 0.000000 43 H 6.746333 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355087 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1995679851 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1643737442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000006 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1894 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2482 2404. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000934 -0.000000281 -0.000000575 2 9 -0.000001855 0.000002517 0.000000718 3 9 0.000000617 -0.000000069 0.000000180 4 8 -0.000001515 0.000000038 -0.000000567 5 1 -0.000001611 0.000000611 -0.000000292 6 7 -0.000002458 -0.000000313 -0.000001143 7 7 -0.000001044 -0.000000497 -0.000000704 8 7 -0.000001271 -0.000000636 -0.000000887 9 7 0.000000659 -0.000000304 0.000000099 10 7 0.000003741 -0.000000735 0.000001037 11 6 -0.000001751 -0.000000279 -0.000000881 12 6 -0.000002144 -0.000000509 -0.000001154 13 6 -0.000000682 -0.000000785 -0.000000767 14 6 -0.000000702 -0.000000029 -0.000000308 15 6 -0.000000695 0.000000747 0.000000050 16 6 -0.000001284 0.000001343 0.000000263 17 6 -0.000001221 0.000001770 0.000000605 18 6 -0.000000475 0.000001929 0.000000897 19 6 0.000000260 0.000001239 0.000000893 20 6 0.000000198 0.000000699 0.000000534 21 6 -0.000000002 -0.000000133 -0.000000129 22 6 -0.000000061 -0.000000131 -0.000000086 23 6 -0.000000380 -0.000000308 -0.000000259 24 6 0.000000492 -0.000000336 0.000000019 25 6 0.000001179 -0.000000443 0.000000231 26 6 0.000001039 -0.000000534 0.000000027 27 6 0.000001697 -0.000000799 0.000000271 28 6 0.000002525 -0.000000589 0.000000584 29 6 0.000002699 -0.000000372 0.000000682 30 6 0.000002023 -0.000000439 0.000000563 31 6 0.000003111 -0.000000568 0.000001153 32 1 -0.000001766 -0.000000160 -0.000000805 33 1 -0.000002481 -0.000000560 -0.000001336 34 1 -0.000001897 0.000001307 -0.000000009 35 1 -0.000000422 0.000002445 0.000001253 36 1 0.000000622 -0.000000179 0.000000145 37 1 -0.000000634 -0.000000401 -0.000000485 38 1 0.000000395 -0.000000592 -0.000000174 39 1 0.000001554 -0.000000734 0.000000236 40 1 0.000003294 -0.000000405 0.000001100 41 1 0.000002121 -0.000000287 0.000000696 42 1 -0.000000077 -0.000000987 -0.000000604 43 1 -0.000000861 -0.000001250 -0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000035 Search for a local minimum. Step number 126 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.18D-11 DEPred=-1.11D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.05581512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 -0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 -0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 -0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 -0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91912 A25 1.95182 -0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85435 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 -0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 0.00000 0.00000 2.23030 A52 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 -0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 -0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D4 3.13703 -0.00000 0.00000 0.00001 0.00001 3.13704 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76940 D7 1.31144 -0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 -0.00000 0.00000 -0.00000 -0.00000 -2.44238 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93090 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00796 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00001 -0.00001 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99321 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 -0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20905 0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 0.00000 0.00000 0.00000 0.00000 1.01982 D45 0.10233 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0.00000 -0.00009 -0.00009 0.06562 D82 -3.07484 -0.00000 0.00000 -0.00008 -0.00008 -3.07492 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00001 -0.00001 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13475 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00001 0.00001 3.13632 D94 -0.00395 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.872054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234318 5.342313 7.762462 2 9 0 -0.198577 7.362727 1.421537 3 9 0 2.998685 10.100560 4.847675 4 8 0 2.761385 5.897937 5.089918 5 1 0 1.817880 5.707468 5.021253 6 7 0 4.873590 6.227611 1.527504 7 7 0 4.819743 8.234212 2.561544 8 7 0 4.705055 7.231204 3.459925 9 7 0 1.903811 7.715299 8.766795 10 7 0 -0.137045 9.173433 15.922649 11 6 0 4.921951 7.580003 1.423048 12 6 0 4.727342 6.046994 2.824477 13 6 0 4.442732 7.513029 4.846429 14 6 0 2.948317 7.290979 5.173660 15 6 0 2.060759 8.056263 4.149320 16 6 0 1.277393 7.345445 3.241161 17 6 0 0.552522 8.055206 2.301468 18 6 0 0.533878 9.447118 2.278546 19 6 0 1.343404 10.150876 3.152201 20 6 0 2.099710 9.442013 4.040775 21 6 0 2.594268 7.819430 6.500906 22 6 0 2.235048 7.103523 7.621655 23 6 0 1.793070 5.501510 9.374240 24 6 0 1.660244 6.846265 9.749057 25 6 0 1.277559 7.323458 11.083196 26 6 0 1.080102 6.438970 12.146522 27 6 0 0.716181 6.910695 13.393856 28 6 0 0.545607 8.283469 13.591485 29 6 0 0.742762 9.176974 12.534294 30 6 0 1.106102 8.695206 11.291803 31 6 0 0.168942 8.774650 14.878375 32 1 0 5.042428 8.095801 0.484962 33 1 0 4.637804 5.109150 3.344167 34 1 0 1.259822 6.266833 3.208692 35 1 0 -0.156538 9.934255 1.596513 36 1 0 2.603951 8.893403 6.620753 37 1 0 1.641150 4.627628 9.985841 38 1 0 1.212521 5.375368 12.012410 39 1 0 0.565001 6.224200 14.213548 40 1 0 0.610064 10.237121 12.692040 41 1 0 1.260165 9.375420 10.467629 42 1 0 4.721547 8.543491 5.030347 43 1 0 5.030344 6.848493 5.476365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085787 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780110 4.935991 4.216281 0.000000 5 H 2.796602 4.445665 4.552328 0.964985 0.000000 6 N 6.828192 5.198711 5.434937 4.154622 4.670567 7 N 6.488224 5.219449 3.467839 4.010946 4.630960 8 N 5.308886 5.312055 3.615350 2.865715 3.618742 9 N 2.597880 7.648343 4.716749 4.190187 4.250630 10 N 9.321454 14.613853 11.547615 11.682373 11.604959 11 C 7.240082 5.125136 4.666929 4.576387 5.107712 12 C 5.576328 5.288107 4.849019 3.003236 3.661431 13 C 4.253510 5.770115 2.963206 2.344085 3.190684 14 C 3.317979 4.897604 2.828878 1.408020 1.951570 15 C 4.522216 3.609210 2.355112 2.456414 2.517160 16 C 5.036904 2.343036 3.624139 2.777663 2.478674 17 C 6.325399 1.348316 4.080485 4.160329 3.809231 18 C 7.057921 2.369734 3.619763 5.046016 4.812077 19 C 6.720900 3.625835 2.370046 4.883943 4.843796 20 C 5.538647 4.057827 1.375837 3.754862 3.871381 21 C 2.803069 5.814512 2.846098 2.389760 2.693054 22 C 1.766829 6.665671 4.154556 2.853097 2.980786 23 C 1.678652 8.406918 6.564645 4.410239 4.357927 24 C 2.556950 8.548072 6.033689 4.880514 4.865577 25 C 3.983416 9.773852 7.039623 6.336658 6.296866 26 C 4.664210 10.840371 8.388168 7.274276 7.200616 27 C 6.039632 12.015720 9.403312 8.611848 8.530063 28 C 6.743861 12.227396 9.261405 9.103685 9.038990 29 C 6.300774 11.299159 8.063890 8.381269 8.345007 30 C 4.997100 10.044891 6.861754 7.002003 6.982335 31 C 8.165962 13.535696 10.506208 10.526639 10.454159 32 H 8.272193 5.374264 5.218162 5.589220 6.056384 33 H 5.035120 5.671481 5.464560 2.681562 3.335052 34 H 4.747756 2.553789 4.517452 2.435115 1.977294 35 H 8.051152 2.577817 4.533557 6.083586 5.787305 36 H 3.748382 6.101556 2.181020 3.367649 3.650547 37 H 2.409572 9.176745 7.628671 5.180605 5.083740 38 H 4.371181 10.867723 8.766484 7.112873 7.025171 39 H 6.721670 12.865257 10.424421 9.389951 9.291663 40 H 7.134289 11.659343 8.201111 9.013820 8.989858 41 H 4.953065 9.381399 5.927238 6.577714 6.589987 42 H 4.888588 6.214928 2.329396 3.293134 4.058866 43 H 3.913129 6.636843 3.885722 2.490195 3.439330 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875832 6.020314 0.000000 10 N 15.524320 14.281842 13.510650 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940912 15.439264 12 C 1.317630 2.204902 1.344114 6.787246 14.317786 13 C 3.585136 2.425478 1.438969 4.675072 12.100163 14 C 4.258154 3.348891 2.454911 3.765854 11.340364 15 C 4.257922 3.188211 2.854520 4.632706 12.028703 16 C 4.137487 3.714839 3.436535 5.573313 12.890396 17 C 4.755076 4.278886 4.389138 6.613772 13.684390 18 C 5.455491 4.463168 4.868742 6.853706 13.663330 19 C 5.522124 4.013404 4.463169 6.145710 12.893078 20 C 4.933895 3.323475 3.465961 5.035393 12.093558 21 C 5.697711 4.543496 3.748198 2.371040 9.902658 22 C 6.698343 5.793430 4.841201 1.339901 8.877942 23 C 8.460974 7.939851 6.815469 2.298285 7.751776 24 C 8.848856 7.973028 6.998016 1.333935 6.838070 25 C 10.268572 9.273354 8.358858 2.431347 5.370644 26 C 11.278243 10.444119 9.445892 3.705411 4.818492 27 C 12.592099 11.658898 10.709660 4.844331 3.498968 28 C 12.980663 11.829212 11.002580 5.044320 2.586963 29 C 12.120722 10.815097 10.091083 4.204590 3.500717 30 C 10.752884 9.498477 8.742658 2.823512 4.818595 31 C 14.382867 13.176735 12.383034 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864788 16.319020 33 H 2.146349 3.226702 2.126272 6.608451 14.054742 34 H 3.985881 4.118546 3.586468 5.779730 13.116564 35 H 6.248692 5.346476 5.866334 7.783428 14.346338 36 H 6.180525 4.671343 4.143474 2.546295 9.701378 37 H 9.195220 8.844833 7.665095 3.329981 7.685832 38 H 11.138357 10.512084 9.422681 4.060440 5.615745 39 H 13.397748 12.566311 11.566957 5.803697 3.480212 40 H 12.605581 11.151681 10.537382 4.841582 3.482304 41 H 10.143538 8.745235 8.097706 2.462340 5.634735 42 H 4.201943 2.490037 2.046606 4.752534 11.943407 43 H 4.000446 3.234308 2.078054 4.620984 11.884112 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248041 3.198607 1.545853 0.000000 15 C 3.980678 3.592079 2.540642 1.556500 0.000000 16 C 4.079626 3.709683 3.553075 2.555290 1.394158 17 C 4.482114 4.662143 4.680227 3.817508 2.385234 18 C 4.844912 5.426235 5.061014 4.342826 2.786690 19 C 4.733429 5.329192 4.408456 3.852409 2.428219 20 C 4.276051 4.462060 3.140034 2.574978 1.390540 21 C 5.591070 4.605178 2.499598 1.471799 2.422948 22 C 6.772681 5.508239 3.569796 2.556672 3.604885 23 C 8.793832 7.197701 5.618539 4.709742 5.822217 24 C 8.972153 7.615493 5.676493 4.774009 5.742957 25 C 10.327917 9.040841 6.996536 6.141263 7.016341 26 C 11.447910 10.017811 8.108775 7.268903 8.217820 27 C 12.705774 11.337864 9.343901 8.526351 9.411783 28 C 12.950602 11.765083 9.605059 8.810098 9.565656 29 C 11.978135 10.952361 8.692627 7.912041 8.561595 30 C 10.639393 9.582380 7.353467 6.541963 7.234271 31 C 14.320059 13.172531 10.977108 10.203318 10.918226 32 H 1.077297 3.125735 4.440907 5.197781 4.724345 33 H 3.142698 1.075940 2.841387 3.310859 3.996862 34 H 4.280669 3.495661 3.790264 2.785855 2.174475 35 H 5.600325 6.361680 6.130055 5.424299 3.867827 36 H 5.840743 5.198322 2.904268 2.186420 2.665304 37 H 9.633358 7.926179 6.525944 5.653247 6.782078 38 H 11.434810 9.860181 8.145866 7.311023 8.350742 39 H 13.580062 12.127135 10.219627 9.409452 10.338396 40 H 12.354870 11.483812 9.146782 8.406736 8.935252 41 H 9.921524 9.028704 6.722731 5.934716 6.504010 42 H 3.739128 3.331425 1.083243 2.175699 2.844888 43 H 4.120223 2.786884 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547500 4.675425 4.972212 4.267801 2.988245 22 C 4.490474 5.660476 6.077436 5.482463 4.278967 23 C 6.425004 7.621314 8.215976 7.780268 6.638332 24 C 6.538231 7.625954 7.990098 7.385076 6.286137 25 C 7.842066 8.841939 9.087621 8.420173 7.399994 26 C 8.953551 9.990779 10.330744 9.733724 8.704080 27 C 10.177484 11.152478 11.402490 10.760282 9.787842 28 C 10.418474 11.292326 11.372634 10.634958 9.745436 29 C 9.486973 10.295888 10.261432 9.451610 8.605314 30 C 8.164804 9.030071 9.062649 8.272146 7.356792 31 C 11.776928 12.603306 12.623037 11.864927 11.028455 32 H 4.726008 4.843615 5.036867 5.002027 4.807877 33 H 4.037819 5.143539 6.065947 6.025688 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946844 4.854603 4.842166 3.898855 2.685428 37 H 7.280766 8.484279 9.157288 8.791675 7.663706 38 H 8.990007 10.095521 10.572976 10.066077 8.992868 39 H 11.052509 12.051987 12.362542 11.763421 10.779377 40 H 9.905868 10.617347 10.443695 9.568372 8.814513 41 H 7.506193 8.302404 8.221539 7.356884 6.481799 42 H 4.061858 5.006593 5.091711 4.186044 2.942894 43 H 4.396332 5.620234 6.098943 5.468181 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793443 3.598253 2.550643 1.467681 0.000000 26 C 6.005943 4.716986 3.012093 2.500059 1.397129 27 C 7.201790 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455446 5.537160 4.959650 3.745868 2.413962 30 C 5.092575 4.156676 3.787963 2.470975 1.398072 31 C 8.773633 7.727965 6.606568 5.679133 4.211694 32 H 6.500880 7.732942 9.813661 9.941024 11.273568 33 H 4.635370 5.296004 6.678940 7.273654 8.722785 34 H 3.876851 4.596232 6.235708 6.578180 7.945098 35 H 6.007702 7.073547 9.162054 8.905075 9.943343 36 H 1.080683 2.083642 4.443440 3.855858 4.912987 37 H 4.820872 3.474499 1.077406 2.231318 2.933238 38 H 6.185414 4.828127 2.704236 2.736195 2.159334 39 H 8.133113 6.856772 5.044733 4.638771 3.393406 40 H 6.936313 6.178091 5.901975 4.611066 3.394607 41 H 4.464955 3.769812 4.060378 2.659517 2.142376 42 H 2.685539 3.869245 6.057972 5.875233 7.070114 43 H 2.815470 3.532845 5.242875 5.441826 6.763545 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707915 2.444913 1.428013 2.446599 3.707840 32 H 12.427273 13.666032 13.857762 12.839100 11.517020 33 H 9.586820 10.937135 11.481720 10.778543 9.407318 34 H 8.941294 10.219963 10.600910 9.782797 8.441404 35 H 11.182531 12.209867 12.128374 11.000786 9.855362 36 H 6.235421 7.305459 7.293826 6.205998 4.909332 37 H 2.874766 4.205060 5.250339 5.291338 4.305462 38 H 1.080171 2.124140 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266140 9.415798 9.528859 8.517115 7.231893 43 H 7.762933 9.016792 9.382281 8.580184 7.254608 31 32 33 34 35 31 C 0.000000 32 H 15.211247 0.000000 33 H 12.901339 4.154378 0.000000 34 H 11.985852 5.007189 3.573422 0.000000 35 H 13.336359 5.625363 7.022937 4.249140 0.000000 36 H 8.609976 6.650585 5.403068 4.510844 5.826377 37 H 6.580431 10.670689 7.302303 6.982989 10.088250 38 H 4.567048 12.447932 9.324263 8.848864 11.452017 39 H 2.665269 14.561055 11.660810 11.026850 13.170979 40 H 2.667109 13.162213 11.397434 10.301420 11.126101 41 H 4.583271 10.751585 8.963995 7.896548 9.000891 42 H 10.851879 4.578637 3.826867 4.526051 6.125451 43 H 10.758304 5.144903 2.779509 4.438187 7.174882 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586548 2.202231 0.000000 39 H 8.302559 4.645497 2.446385 0.000000 40 H 6.530060 6.312928 4.945856 4.291918 0.000000 41 H 4.103237 4.787358 4.288244 4.944224 2.472482 42 H 2.671337 7.027072 8.432050 10.343459 8.858567 43 H 3.373228 6.062528 7.711404 9.831958 9.115242 41 42 43 41 H 0.000000 42 H 6.499023 0.000000 43 H 6.746282 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355078 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997954671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1646012297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000080 -0.000045 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3437 1157. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2472. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2473 2413. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001055 -0.000000268 -0.000000546 2 9 -0.000001861 0.000002515 0.000000748 3 9 0.000000776 0.000000125 0.000000352 4 8 -0.000001533 0.000000095 -0.000000521 5 1 -0.000001587 0.000000599 -0.000000277 6 7 -0.000002444 -0.000000290 -0.000001068 7 7 -0.000001384 -0.000000579 -0.000000749 8 7 -0.000001104 -0.000000621 -0.000000714 9 7 0.000000639 -0.000000289 0.000000082 10 7 0.000003692 -0.000000696 0.000001157 11 6 -0.000001496 -0.000000275 -0.000000928 12 6 -0.000002365 -0.000000491 -0.000001300 13 6 -0.000000588 -0.000000834 -0.000000768 14 6 -0.000000621 -0.000000025 -0.000000387 15 6 -0.000000673 0.000000608 0.000000075 16 6 -0.000001279 0.000001293 0.000000283 17 6 -0.000001229 0.000001924 0.000000542 18 6 -0.000000422 0.000001939 0.000000985 19 6 0.000000163 0.000001278 0.000000759 20 6 -0.000000012 0.000000585 0.000000313 21 6 -0.000000027 -0.000000239 0.000000044 22 6 0.000000027 -0.000000080 -0.000000137 23 6 -0.000000275 -0.000000329 -0.000000321 24 6 0.000000472 -0.000000382 -0.000000123 25 6 0.000001168 -0.000000452 0.000000275 26 6 0.000001028 -0.000000583 0.000000155 27 6 0.000001673 -0.000000499 0.000000378 28 6 0.000002445 -0.000000530 0.000000821 29 6 0.000002621 -0.000000535 0.000000906 30 6 0.000001981 -0.000000315 0.000000623 31 6 0.000003323 -0.000000801 0.000000519 32 1 -0.000001766 -0.000000160 -0.000000795 33 1 -0.000002492 -0.000000564 -0.000001325 34 1 -0.000001872 0.000001335 0.000000004 35 1 -0.000000360 0.000002406 0.000001270 36 1 0.000000628 -0.000000191 0.000000117 37 1 -0.000000640 -0.000000374 -0.000000481 38 1 0.000000438 -0.000000601 -0.000000187 39 1 0.000001591 -0.000000708 0.000000167 40 1 0.000003286 -0.000000452 0.000001055 41 1 0.000002100 -0.000000295 0.000000658 42 1 -0.000000091 -0.000001012 -0.000000604 43 1 -0.000000876 -0.000001232 -0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000050 Search for a local minimum. Step number 127 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 4.55D-13 DEPred=-1.87D-11 R=-2.43D-02 Trust test=-2.43D-02 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.77537500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57074 0.42926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 -0.00000 -0.00000 0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 0.00000 0.00000 -0.00000 0.00000 2.59996 R5 1.82356 -0.00000 -0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 -0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 -0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48885 -0.00000 -0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 -0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 -0.00000 0.00000 2.53205 R14 2.52077 0.00000 -0.00000 0.00000 -0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 -0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 -0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 -0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 -0.00000 0.00000 -0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 -0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 0.00000 -0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 -0.00000 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0.08010 -0.00000 -0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 -0.00000 -0.00000 -0.00000 -0.00000 -3.10134 D64 0.08642 -0.00000 -0.00000 -0.00000 -0.00000 0.08642 D65 0.08982 -0.00000 -0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 -0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 -0.00000 0.00000 -0.03928 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 -0.00000 0.00000 -0.00000 0.08775 D72 -3.11315 0.00000 -0.00000 0.00000 -0.00000 -3.11315 D73 -3.06521 0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 0.00000 -0.00000 0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 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-0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 0.00000 0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.684288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342314 7.762459 2 9 0 -0.198568 7.362743 1.421525 3 9 0 2.998691 10.100561 4.847678 4 8 0 2.761373 5.897939 5.089917 5 1 0 1.817866 5.707474 5.021252 6 7 0 4.873587 6.227601 1.527508 7 7 0 4.819748 8.234202 2.561548 8 7 0 4.705052 7.231194 3.459929 9 7 0 1.903806 7.715300 8.766795 10 7 0 -0.137036 9.173428 15.922654 11 6 0 4.921956 7.579993 1.423052 12 6 0 4.727333 6.046985 2.824480 13 6 0 4.442728 7.513021 4.846432 14 6 0 2.948311 7.290979 5.173660 15 6 0 2.060760 8.056268 4.149318 16 6 0 1.277395 7.345455 3.241155 17 6 0 0.552531 8.055219 2.301459 18 6 0 0.533894 9.447131 2.278537 19 6 0 1.343419 10.150885 3.152196 20 6 0 2.099717 9.442018 4.040773 21 6 0 2.594263 7.819431 6.500906 22 6 0 2.235040 7.103524 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080142 6.438973 12.146533 27 6 0 0.716224 6.910696 13.393868 28 6 0 0.545610 8.283467 13.591488 29 6 0 0.742724 9.176969 12.534288 30 6 0 1.106062 8.695202 11.291795 31 6 0 0.168949 8.774647 14.878379 32 1 0 5.042440 8.095790 0.484966 33 1 0 4.637787 5.109142 3.344170 34 1 0 1.259819 6.266842 3.208686 35 1 0 -0.156515 9.934272 1.596500 36 1 0 2.603950 8.893404 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212595 5.375374 12.012429 39 1 0 0.565077 6.224203 14.213568 40 1 0 0.609996 10.237114 12.692027 41 1 0 1.260093 9.375415 10.467613 42 1 0 4.721547 8.543482 5.030350 43 1 0 5.030336 6.848483 5.476369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085792 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796602 4.445667 4.552328 0.964985 0.000000 6 N 6.828189 5.198705 5.434941 4.154622 4.670568 7 N 6.488221 5.219443 3.467844 4.010946 4.630960 8 N 5.308882 5.312050 3.615353 2.865715 3.618742 9 N 2.597881 7.648351 4.716749 4.190186 4.250629 10 N 9.321453 14.613867 11.547617 11.682372 11.604959 11 C 7.240080 5.125131 4.666934 4.576388 5.107714 12 C 5.576324 5.288100 4.849022 3.003235 3.661430 13 C 4.253507 5.770113 2.963209 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522218 3.609209 2.355113 2.456414 2.517161 16 C 5.036908 2.343036 3.624140 2.777663 2.478676 17 C 6.325404 1.348316 4.080485 4.160329 3.809233 18 C 7.057926 2.369734 3.619763 5.046016 4.812079 19 C 6.720904 3.625835 2.370046 4.883943 4.843797 20 C 5.538649 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814514 2.846098 2.389759 2.693053 22 C 1.766830 6.665676 4.154556 2.853096 2.980786 23 C 1.678652 8.406928 6.564645 4.410238 4.357928 24 C 2.556950 8.548082 6.033689 4.880513 4.865577 25 C 3.983416 9.773864 7.039624 6.336658 6.296867 26 C 4.664210 10.840399 8.388167 7.274276 7.200623 27 C 6.039632 12.015747 9.403311 8.611847 8.530068 28 C 6.743860 12.227409 9.261406 9.103684 9.038989 29 C 6.300773 11.299157 8.063894 8.381268 8.345001 30 C 4.997099 10.044886 6.861758 7.002002 6.982328 31 C 8.165961 13.535711 10.506210 10.526638 10.454159 32 H 8.272192 5.374260 5.218167 5.589221 6.056386 33 H 5.035115 5.671474 5.464562 2.681560 3.335050 34 H 4.747760 2.553789 4.517452 2.435114 1.977297 35 H 8.051158 2.577817 4.533557 6.083586 5.787307 36 H 3.748382 6.101558 2.181020 3.367649 3.650546 37 H 2.409573 9.176755 7.628672 5.180605 5.083741 38 H 4.371181 10.867763 8.766481 7.112873 7.025183 39 H 6.721670 12.865294 10.424419 9.389950 9.291672 40 H 7.134289 11.659330 8.201117 9.013819 8.989848 41 H 4.953064 9.381378 5.927245 6.577712 6.589974 42 H 4.888586 6.214925 2.329398 3.293134 4.058866 43 H 3.913124 6.636841 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020313 0.000000 10 N 15.524319 14.281843 13.510648 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317783 13 C 3.585136 2.425478 1.438969 4.675071 12.100161 14 C 4.258155 3.348892 2.454910 3.765855 11.340365 15 C 4.257923 3.188211 2.854520 4.632709 12.028708 16 C 4.137484 3.714836 3.436531 5.573318 12.890405 17 C 4.755072 4.278882 4.389134 6.613779 13.684402 18 C 5.455488 4.463165 4.868739 6.853714 13.663345 19 C 5.522123 4.013403 4.463167 6.145716 12.893090 20 C 4.933896 3.323476 3.465961 5.035397 12.093565 21 C 5.697712 4.543496 3.748198 2.371040 9.902659 22 C 6.698342 5.793430 4.841200 1.339901 8.877942 23 C 8.460971 7.939848 6.815465 2.298285 7.751774 24 C 8.848854 7.973026 6.998013 1.333935 6.838069 25 C 10.268570 9.273354 8.358855 2.431347 5.370643 26 C 11.278235 10.444111 9.445882 3.705410 4.818492 27 C 12.592092 11.658891 10.709651 4.844331 3.498967 28 C 12.980662 11.829212 11.002578 5.044320 2.586962 29 C 12.120726 10.815105 10.091089 4.204591 3.500717 30 C 10.752888 9.498485 8.742664 2.823514 4.818594 31 C 14.382865 13.176735 12.383032 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608448 14.054737 34 H 3.985877 4.118541 3.586464 5.779734 13.116571 35 H 6.248687 5.346471 5.866330 7.783437 14.346357 36 H 6.180527 4.671345 4.143475 2.546296 9.701380 37 H 9.195216 8.844831 7.665092 3.329981 7.685829 38 H 11.138344 10.512069 9.422663 4.060439 5.615745 39 H 13.397738 12.566300 11.566943 5.803697 3.480211 40 H 12.605589 11.151694 10.537394 4.841583 3.482304 41 H 10.143547 8.745249 8.097720 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943407 43 H 4.000446 3.234308 2.078055 4.620981 11.884106 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709678 3.553073 2.555290 1.394158 17 C 4.482111 4.662138 4.680225 3.817508 2.385234 18 C 4.844910 5.426230 5.061013 4.342826 2.786690 19 C 4.733429 5.329190 4.408455 3.852409 2.428219 20 C 4.276054 4.462060 3.140034 2.574978 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422949 22 C 6.772681 5.508237 3.569794 2.556672 3.604888 23 C 8.793830 7.197696 5.618536 4.709741 5.822220 24 C 8.972152 7.615489 5.676489 4.774008 5.742961 25 C 10.327917 9.040838 6.996533 6.141263 7.016346 26 C 11.447904 10.017801 8.108763 7.268902 8.217829 27 C 12.705769 11.337855 9.343890 8.526350 9.411791 28 C 12.950603 11.765080 9.605057 8.810098 9.565661 29 C 11.978142 10.952364 8.692634 7.912043 8.561595 30 C 10.639400 9.582384 7.353475 6.541965 7.234271 31 C 14.320059 13.172528 10.977105 10.203318 10.918231 32 H 1.077297 3.125735 4.440907 5.197782 4.724347 33 H 3.142698 1.075940 2.841387 3.310858 3.996860 34 H 4.280666 3.495655 3.790261 2.785854 2.174474 35 H 5.600320 6.361675 6.130053 5.424299 3.867827 36 H 5.840745 5.198322 2.904269 2.186420 2.665304 37 H 9.633356 7.926174 6.525941 5.653247 6.782081 38 H 11.434798 9.860164 8.145846 7.311020 8.350754 39 H 13.580053 12.127122 10.219611 9.409450 10.338407 40 H 12.354881 11.483820 9.146795 8.406739 8.935249 41 H 9.921536 9.028714 6.722749 5.934719 6.504004 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807616 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547502 4.675427 4.972215 4.267803 2.988246 22 C 4.490477 5.660480 6.077441 5.482467 4.278969 23 C 6.425010 7.621323 8.215985 7.780275 6.638335 24 C 6.538237 7.625963 7.990108 7.385083 6.286141 25 C 7.842073 8.841950 9.087633 8.420182 7.399999 26 C 8.953568 9.990802 10.330767 9.733741 8.704089 27 C 10.177500 11.152501 11.402514 10.760299 9.787851 28 C 10.418482 11.292338 11.372647 10.634969 9.745442 29 C 9.486972 10.295887 10.261434 9.451613 8.605317 30 C 8.164801 9.030068 9.062649 8.272148 7.356793 31 C 11.776936 12.603318 12.623052 11.864939 11.028461 32 H 4.726007 4.843612 5.036865 5.002028 4.807880 33 H 4.037814 5.143534 6.065943 6.025686 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362644 36 H 3.946845 4.854604 4.842168 3.898857 2.685429 37 H 7.280772 8.484288 9.157297 8.791681 7.663709 38 H 8.990031 10.095553 10.573008 10.066099 8.992879 39 H 11.052531 12.052017 12.362572 11.763443 10.779388 40 H 9.905861 10.617338 10.443688 9.568370 8.814513 41 H 7.506180 8.302388 8.221526 7.356876 6.481796 42 H 4.061856 5.006590 5.091708 4.186043 2.942893 43 H 4.396331 5.620232 6.098942 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467681 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201789 5.971803 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773634 7.727965 6.606567 5.679132 4.211694 32 H 6.500882 7.732942 9.813659 9.941024 11.273568 33 H 4.635369 5.296001 6.678933 7.273649 8.722780 34 H 3.876852 4.596235 6.235713 6.578185 7.945104 35 H 6.007706 7.073553 9.162065 8.905086 9.943357 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185411 4.828126 2.704237 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869245 6.057969 5.875231 7.070112 43 H 2.815469 3.532842 5.242868 5.441820 6.763540 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446598 3.707840 32 H 12.427268 13.666028 13.857763 12.839107 11.517027 33 H 9.586808 10.937124 11.481715 10.778544 9.407320 34 H 8.941310 10.219979 10.600917 9.782795 8.441400 35 H 11.182560 12.209897 12.128391 11.000788 9.855361 36 H 6.235420 7.305458 7.293827 6.206002 4.909336 37 H 2.874766 4.205058 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266127 9.415786 9.528858 8.517125 7.231905 43 H 7.762913 9.016774 9.382275 8.580191 7.254617 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901334 4.154378 0.000000 34 H 11.985859 5.007187 3.573415 0.000000 35 H 13.336378 5.625359 7.022931 4.249140 0.000000 36 H 8.609977 6.650587 5.403068 4.510845 5.826380 37 H 6.580428 10.670688 7.302297 6.982995 10.088261 38 H 4.567048 12.447922 9.324244 8.848889 11.452056 39 H 2.665268 14.561048 11.660795 11.026872 13.171018 40 H 2.667109 13.162224 11.397440 10.301411 11.126094 41 H 4.583271 10.751596 8.964003 7.896534 9.000875 42 H 10.851878 4.578636 3.826868 4.526048 6.125448 43 H 10.758298 5.144903 2.779511 4.438185 7.174880 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202234 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671338 7.027069 8.432027 10.343442 8.858585 43 H 3.373228 6.062522 7.711372 9.831932 9.115258 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746305 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355083 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997035421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645093018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000034 0.000019 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2054 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1987 755. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001022 -0.000000171 -0.000000269 2 9 -0.000001826 0.000002506 0.000000740 3 9 0.000000867 0.000000146 0.000000443 4 8 -0.000001490 0.000000094 -0.000000565 5 1 -0.000001653 0.000000586 -0.000000322 6 7 -0.000002453 -0.000000245 -0.000001125 7 7 -0.000001017 -0.000000420 -0.000000770 8 7 -0.000001299 -0.000000643 -0.000000828 9 7 0.000000658 -0.000000342 0.000000130 10 7 0.000003737 -0.000000730 0.000001060 11 6 -0.000001751 -0.000000374 -0.000000875 12 6 -0.000002139 -0.000000561 -0.000001257 13 6 -0.000000732 -0.000000796 -0.000000702 14 6 -0.000000733 0.000000012 -0.000000215 15 6 -0.000000463 0.000000240 0.000000307 16 6 -0.000001378 0.000001296 0.000000101 17 6 -0.000001249 0.000001964 0.000000601 18 6 -0.000000611 0.000001477 0.000000795 19 6 0.000000026 0.000002110 0.000000607 20 6 0.000000179 0.000000370 0.000000513 21 6 -0.000000048 -0.000000229 0.000000017 22 6 -0.000000011 -0.000000178 -0.000000185 23 6 -0.000000303 -0.000000314 -0.000000525 24 6 0.000000520 -0.000000401 -0.000000113 25 6 0.000001190 -0.000000454 0.000000201 26 6 0.000001025 -0.000000571 0.000000108 27 6 0.000001681 -0.000000605 0.000000302 28 6 0.000002503 -0.000000618 0.000000686 29 6 0.000002660 -0.000000461 0.000000826 30 6 0.000002005 -0.000000361 0.000000573 31 6 0.000003184 -0.000000658 0.000000886 32 1 -0.000001770 -0.000000162 -0.000000786 33 1 -0.000002490 -0.000000575 -0.000001317 34 1 -0.000001890 0.000001310 0.000000016 35 1 -0.000000367 0.000002452 0.000001281 36 1 0.000000620 -0.000000190 0.000000130 37 1 -0.000000623 -0.000000292 -0.000000543 38 1 0.000000401 -0.000000577 -0.000000183 39 1 0.000001567 -0.000000724 0.000000192 40 1 0.000003299 -0.000000414 0.000001075 41 1 0.000002120 -0.000000286 0.000000683 42 1 -0.000000067 -0.000000964 -0.000000610 43 1 -0.000000856 -0.000001248 -0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003737 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000072 Search for a local minimum. Step number 128 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.00D-12 DEPred=-9.68D-12 R=-5.17D-01 Trust test=-5.17D-01 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.01578178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 -0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 -0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 -0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 -0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 -0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 -0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 -0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91912 0.00000 0.00000 0.00000 0.00000 1.91912 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 -0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 -0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 -0.00000 -0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23030 A52 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 -0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 -0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 -0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08121 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13704 D5 -2.84924 0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00001 0.00001 -0.76940 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00594 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44238 D23 -1.24462 0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 0.00000 0.00000 -0.00000 -0.00000 2.93090 D25 0.83841 0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 0.00000 0.00000 0.00000 0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 -0.00000 -0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99321 -0.00000 0.00000 0.00000 0.00000 -2.99321 D34 1.18853 0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 -0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 -0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 -0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 -0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 0.00000 0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 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-0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08642 -0.00000 0.00000 0.00000 0.00000 0.08642 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03928 0.00000 0.00000 0.00000 0.00000 -0.03928 D68 3.05381 0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08775 -0.00000 0.00000 -0.00000 -0.00000 0.08775 D72 -3.11315 -0.00000 0.00000 0.00000 0.00000 -3.11315 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00001 -0.00001 -3.13232 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D79 -3.08653 -0.00000 0.00000 -0.00006 -0.00006 -3.08659 D80 0.05611 -0.00000 0.00000 -0.00006 -0.00006 0.05605 D81 0.06566 -0.00000 0.00000 -0.00006 -0.00006 0.06560 D82 -3.07489 -0.00000 0.00000 -0.00006 -0.00006 -3.07495 D83 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00001 -0.00001 -3.13475 D87 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D88 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 -0.00000 0.00000 -0.00000 -0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 0.00000 0.00000 3.13632 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D97 3.13929 0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.137640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234323 5.342315 7.762462 2 9 0 -0.198574 7.362714 1.421534 3 9 0 2.998671 10.100562 4.847676 4 8 0 2.761390 5.897938 5.089919 5 1 0 1.817885 5.707466 5.021252 6 7 0 4.873594 6.227615 1.527507 7 7 0 4.819740 8.234216 2.561543 8 7 0 4.705055 7.231209 3.459926 9 7 0 1.903811 7.715300 8.766795 10 7 0 -0.137043 9.173432 15.922649 11 6 0 4.921950 7.580007 1.423049 12 6 0 4.727347 6.046999 2.824480 13 6 0 4.442731 7.513036 4.846430 14 6 0 2.948317 7.290981 5.173660 15 6 0 2.060757 8.056260 4.149319 16 6 0 1.277395 7.345439 3.241159 17 6 0 0.552521 8.055197 2.301465 18 6 0 0.533871 9.447108 2.278544 19 6 0 1.343392 10.150872 3.152199 20 6 0 2.099701 9.442011 4.040773 21 6 0 2.594266 7.819432 6.500906 22 6 0 2.235049 7.103524 7.621655 23 6 0 1.793075 5.501511 9.374240 24 6 0 1.660246 6.846266 9.749057 25 6 0 1.277560 7.323458 11.083197 26 6 0 1.080077 6.438968 12.146516 27 6 0 0.716156 6.910692 13.393849 28 6 0 0.545608 8.283469 13.591485 29 6 0 0.742789 9.176976 12.534302 30 6 0 1.106129 8.695208 11.291810 31 6 0 0.168944 8.774650 14.878375 32 1 0 5.042427 8.095804 0.484962 33 1 0 4.637811 5.109155 3.344171 34 1 0 1.259829 6.266826 3.208690 35 1 0 -0.156546 9.934242 1.596509 36 1 0 2.603946 8.893405 6.620753 37 1 0 1.641159 4.627629 9.985841 38 1 0 1.212475 5.375364 12.012399 39 1 0 0.564956 6.224195 14.213536 40 1 0 0.610112 10.237125 12.692053 41 1 0 1.260212 9.375425 10.467641 42 1 0 4.721542 8.543499 5.030346 43 1 0 5.030345 6.848503 5.476367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085787 0.000000 3 F 5.632151 5.427397 0.000000 4 O 2.780109 4.935991 4.216281 0.000000 5 H 2.796603 4.445663 4.552327 0.964985 0.000000 6 N 6.828191 5.198709 5.434941 4.154621 4.670564 7 N 6.488223 5.219446 3.467843 4.010946 4.630958 8 N 5.308885 5.312053 3.615353 2.865715 3.618740 9 N 2.597880 7.648346 4.716746 4.190186 4.250632 10 N 9.321453 14.613858 11.547611 11.682372 11.604962 11 C 7.240081 5.125133 4.666934 4.576387 5.107710 12 C 5.576327 5.288105 4.849022 3.003235 3.661429 13 C 4.253509 5.770114 2.963208 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522215 3.609209 2.355113 2.456414 2.517159 16 C 5.036904 2.343036 3.624140 2.777663 2.478672 17 C 6.325399 1.348316 4.080485 4.160329 3.809229 18 C 7.057920 2.369734 3.619763 5.046016 4.812075 19 C 6.720901 3.625836 2.370046 4.883945 4.843796 20 C 5.538646 4.057826 1.375838 3.754862 3.871380 21 C 2.803069 5.814513 2.846097 2.389759 2.693055 22 C 1.766829 6.665673 4.154554 2.853096 2.980788 23 C 1.678651 8.406919 6.564642 4.410237 4.357928 24 C 2.556950 8.548074 6.033686 4.880513 4.865579 25 C 3.983416 9.773855 7.039620 6.336658 6.296869 26 C 4.664210 10.840364 8.388167 7.274275 7.200614 27 C 6.039632 12.015714 9.403309 8.611847 8.530061 28 C 6.743860 12.227400 9.261401 9.103684 9.038992 29 C 6.300774 11.299173 8.063885 8.381269 8.345014 30 C 4.997100 10.044906 6.861749 7.002004 6.982342 31 C 8.165962 13.535701 10.506204 10.526638 10.454162 32 H 8.272192 5.374260 5.218167 5.589220 6.056381 33 H 5.035119 5.671480 5.464563 2.681562 3.335050 34 H 4.747758 2.553789 4.517452 2.435115 1.977294 35 H 8.051151 2.577817 4.533557 6.083585 5.787303 36 H 3.748382 6.101558 2.181018 3.367649 3.650548 37 H 2.409571 9.176746 7.628668 5.180604 5.083741 38 H 4.371181 10.867706 8.766484 7.112871 7.025165 39 H 6.721670 12.865244 10.424420 9.389949 9.291659 40 H 7.134290 11.659365 8.201105 9.013821 8.989867 41 H 4.953066 9.381424 5.927232 6.577715 6.589998 42 H 4.888589 6.214927 2.329398 3.293134 4.058865 43 H 3.913129 6.636842 3.885723 2.490195 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875832 6.020313 0.000000 10 N 15.524319 14.281841 13.510648 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940912 15.439263 12 C 1.317630 2.204902 1.344114 6.787245 14.317784 13 C 3.585136 2.425478 1.438969 4.675071 12.100161 14 C 4.258154 3.348891 2.454910 3.765854 11.340363 15 C 4.257922 3.188211 2.854520 4.632706 12.028703 16 C 4.137485 3.714836 3.436533 5.573316 12.890399 17 C 4.755076 4.278884 4.389137 6.613774 13.684393 18 C 5.455492 4.463168 4.868742 6.853707 13.663332 19 C 5.522129 4.013407 4.463172 6.145711 12.893078 20 C 4.933897 3.323477 3.465962 5.035393 12.093558 21 C 5.697712 4.543496 3.748198 2.371039 9.902658 22 C 6.698342 5.793429 4.841200 1.339901 8.877942 23 C 8.460972 7.939850 6.815467 2.298285 7.751776 24 C 8.848855 7.973027 6.998015 1.333935 6.838069 25 C 10.268571 9.273354 8.358856 2.431346 5.370643 26 C 11.278245 10.444122 9.445896 3.705411 4.818492 27 C 12.592100 11.658901 10.709662 4.844331 3.498967 28 C 12.980662 11.829211 11.002579 5.044320 2.586962 29 C 12.120719 10.815093 10.091078 4.204590 3.500717 30 C 10.752880 9.498472 8.742652 2.823511 4.818594 31 C 14.382865 13.176734 12.383032 6.440760 1.158950 32 H 2.146051 2.093069 3.116369 8.864787 16.319019 33 H 2.146349 3.226703 2.126272 6.608449 14.054740 34 H 3.985877 4.118542 3.586465 5.779733 13.116569 35 H 6.248693 5.346476 5.866333 7.783430 14.346341 36 H 6.180526 4.671344 4.143474 2.546295 9.701377 37 H 9.195217 8.844832 7.665093 3.329981 7.685833 38 H 11.138361 10.512091 9.422689 4.060441 5.615744 39 H 13.397750 12.566316 11.566962 5.803698 3.480211 40 H 12.605576 11.151674 10.537374 4.841581 3.482304 41 H 10.143532 8.745226 8.097695 2.462339 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943406 43 H 4.000446 3.234308 2.078055 4.620982 11.884108 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248041 3.198607 1.545853 0.000000 15 C 3.980678 3.592079 2.540641 1.556499 0.000000 16 C 4.079624 3.709681 3.553074 2.555290 1.394158 17 C 4.482113 4.662142 4.680226 3.817508 2.385234 18 C 4.844913 5.426235 5.061014 4.342826 2.786690 19 C 4.733433 5.329195 4.408458 3.852410 2.428221 20 C 4.276054 4.462062 3.140035 2.574978 1.390541 21 C 5.591071 4.605177 2.499598 1.471799 2.422948 22 C 6.772680 5.508238 3.569795 2.556672 3.604885 23 C 8.793830 7.197699 5.618538 4.709741 5.822216 24 C 8.972152 7.615491 5.676492 4.774008 5.742957 25 C 10.327916 9.040840 6.996535 6.141262 7.016342 26 C 11.447913 10.017813 8.108780 7.268904 8.217817 27 C 12.705776 11.337865 9.343905 8.526351 9.411780 28 C 12.950601 11.765082 9.605057 8.810098 9.565657 29 C 11.978132 10.952356 8.692620 7.912040 8.561599 30 C 10.639390 9.582375 7.353460 6.541962 7.234276 31 C 14.320058 13.172529 10.977106 10.203317 10.918227 32 H 1.077297 3.125735 4.440907 5.197781 4.724345 33 H 3.142698 1.075940 2.841387 3.310858 3.996861 34 H 4.280665 3.495657 3.790263 2.785855 2.174475 35 H 5.600325 6.361680 6.130055 5.424299 3.867827 36 H 5.840744 5.198321 2.904268 2.186420 2.665305 37 H 9.633356 7.926176 6.525943 5.653246 6.782077 38 H 11.434815 9.860186 8.145876 7.311024 8.350737 39 H 13.580066 12.127139 10.219634 9.409452 10.338391 40 H 12.354865 11.483805 9.146772 8.406735 8.935258 41 H 9.921518 9.028696 6.722718 5.934715 6.504019 42 H 3.739128 3.331425 1.083243 2.175699 2.844888 43 H 4.120223 2.786884 1.087987 2.149944 3.469609 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807619 2.396055 1.383431 0.000000 20 C 2.389808 2.709651 2.357393 1.365302 0.000000 21 C 3.547502 4.675426 4.972213 4.267802 2.988245 22 C 4.490475 5.660477 6.077436 5.482464 4.278966 23 C 6.425005 7.621314 8.215975 7.780268 6.638330 24 C 6.538233 7.625955 7.990098 7.385076 6.286137 25 C 7.842068 8.841941 9.087622 8.420173 7.399994 26 C 8.953547 9.990772 10.330737 9.733719 8.704077 27 C 10.177481 11.152473 11.402484 10.760278 9.787839 28 C 10.418477 11.292329 11.372635 10.634958 9.745436 29 C 9.486982 10.295899 10.261442 9.451616 8.605317 30 C 8.164814 9.030083 9.062660 8.272153 7.356795 31 C 11.776931 12.603309 12.623039 11.864928 11.028454 32 H 4.726006 4.843613 5.036868 5.002032 4.807880 33 H 4.037818 5.143539 6.065948 6.025691 5.069605 34 H 1.079244 2.126408 3.392106 3.885355 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854604 4.842167 3.898856 2.685428 37 H 7.280766 8.484279 9.157287 8.791675 7.663704 38 H 8.989997 10.095507 10.572962 10.066069 8.992863 39 H 11.052502 12.051977 12.362531 11.763414 10.779373 40 H 9.905882 10.617365 10.443711 9.568382 8.814517 41 H 7.506209 8.302424 8.221558 7.356896 6.481806 42 H 4.061857 5.006592 5.091710 4.186046 2.942894 43 H 4.396332 5.620233 6.098943 5.468183 4.168440 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777660 2.415231 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793443 3.598253 2.550643 1.467681 0.000000 26 C 6.005944 4.716986 3.012093 2.500059 1.397129 27 C 7.201790 5.971804 4.393496 3.765629 2.413434 28 C 7.395177 6.315485 5.203905 4.251144 2.783682 29 C 6.455445 5.537160 4.959651 3.745868 2.413962 30 C 5.092573 4.156676 3.787964 2.470975 1.398072 31 C 8.773632 7.727965 6.606568 5.679133 4.211694 32 H 6.500881 7.732941 9.813659 9.941024 11.273567 33 H 4.635369 5.296003 6.678937 7.273652 8.722783 34 H 3.876853 4.596235 6.235709 6.578182 7.945101 35 H 6.007703 7.073547 9.162054 8.905075 9.943344 36 H 1.080683 2.083642 4.443439 3.855857 4.912987 37 H 4.820871 3.474498 1.077406 2.231318 2.933239 38 H 6.185416 4.828128 2.704236 2.736195 2.159334 39 H 8.133114 6.856772 5.044733 4.638771 3.393406 40 H 6.936311 6.178091 5.901977 4.611066 3.394607 41 H 4.464953 3.769811 4.060379 2.659518 2.142376 42 H 2.685539 3.869245 6.057972 5.875233 7.070113 43 H 2.815469 3.532843 5.242874 5.441825 6.763544 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446598 3.707840 32 H 12.427275 13.666034 13.857761 12.839097 11.517018 33 H 9.586822 10.937136 11.481718 10.778537 9.407312 34 H 8.941290 10.219961 10.600915 9.782808 8.441415 35 H 11.182523 12.209861 12.128377 11.000798 9.855375 36 H 6.235422 7.305459 7.293825 6.205996 4.909329 37 H 2.874766 4.205060 5.250340 5.291340 4.305463 38 H 1.080171 2.124140 3.375692 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266147 9.415803 9.528858 8.517107 7.231884 43 H 7.762939 9.016797 9.382278 8.580173 7.254597 31 32 33 34 35 31 C 0.000000 32 H 15.211246 0.000000 33 H 12.901337 4.154378 0.000000 34 H 11.985856 5.007185 3.573419 0.000000 35 H 13.336362 5.625363 7.022937 4.249139 0.000000 36 H 8.609975 6.650585 5.403068 4.510846 5.826378 37 H 6.580432 10.670687 7.302300 6.982991 10.088250 38 H 4.567047 12.447936 9.324268 8.848855 11.452001 39 H 2.665268 14.561058 11.660813 11.026844 13.170967 40 H 2.667109 13.162209 11.397427 10.301435 11.126122 41 H 4.583271 10.751580 8.963987 7.896566 9.000914 42 H 10.851878 4.578637 3.826867 4.526049 6.125450 43 H 10.758301 5.144903 2.779509 4.438186 7.174881 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586550 2.202229 0.000000 39 H 8.302561 4.645497 2.446385 0.000000 40 H 6.530057 6.312930 4.945856 4.291917 0.000000 41 H 4.103232 4.787360 4.288244 4.944224 2.472481 42 H 2.671336 7.027071 8.432063 10.343468 8.858554 43 H 3.373227 6.062526 7.711419 9.831968 9.115226 41 42 43 41 H 0.000000 42 H 6.499006 0.000000 43 H 6.746263 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355079 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1998318364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1646375986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000055 -0.000031 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2122 1826. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000980 -0.000000367 -0.000000775 2 9 -0.000001884 0.000002502 0.000000702 3 9 0.000000542 -0.000000077 0.000000114 4 8 -0.000001576 0.000000021 -0.000000540 5 1 -0.000001541 0.000000636 -0.000000259 6 7 -0.000002456 -0.000000348 -0.000001025 7 7 -0.000001345 -0.000000562 -0.000000726 8 7 -0.000001091 -0.000000640 -0.000000726 9 7 0.000000627 -0.000000247 0.000000122 10 7 0.000003692 -0.000000690 0.000001161 11 6 -0.000001534 -0.000000228 -0.000000911 12 6 -0.000002347 -0.000000505 -0.000001301 13 6 -0.000000558 -0.000000806 -0.000000838 14 6 -0.000000599 -0.000000136 -0.000000365 15 6 -0.000000801 0.000001136 -0.000000100 16 6 -0.000001236 0.000001283 0.000000381 17 6 -0.000001275 0.000001732 0.000000525 18 6 -0.000000303 0.000002309 0.000001041 19 6 0.000000416 0.000000605 0.000001068 20 6 0.000000023 0.000000877 0.000000334 21 6 0.000000006 -0.000000139 -0.000000083 22 6 -0.000000016 -0.000000084 -0.000000067 23 6 -0.000000345 -0.000000230 -0.000000122 24 6 0.000000457 -0.000000400 -0.000000006 25 6 0.000001171 -0.000000458 0.000000269 26 6 0.000001062 -0.000000545 0.000000061 27 6 0.000001712 -0.000000670 0.000000331 28 6 0.000002458 -0.000000483 0.000000754 29 6 0.000002640 -0.000000466 0.000000762 30 6 0.000001976 -0.000000385 0.000000615 31 6 0.000003259 -0.000000729 0.000000734 32 1 -0.000001758 -0.000000152 -0.000000807 33 1 -0.000002487 -0.000000545 -0.000001332 34 1 -0.000001876 0.000001305 -0.000000005 35 1 -0.000000425 0.000002419 0.000001224 36 1 0.000000630 -0.000000180 0.000000125 37 1 -0.000000653 -0.000000444 -0.000000446 38 1 0.000000443 -0.000000601 -0.000000176 39 1 0.000001593 -0.000000727 0.000000214 40 1 0.000003269 -0.000000440 0.000001066 41 1 0.000002085 -0.000000299 0.000000668 42 1 -0.000000097 -0.000001015 -0.000000603 43 1 -0.000000877 -0.000001228 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003692 RMS 0.000001139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000076 Search for a local minimum. Step number 129 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.14D-11 DEPred=-1.14D-11 R=-9.99D-01 Trust test=-9.99D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.35341146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32810 0.67190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 -0.00000 0.00000 3.17219 R3 2.54795 0.00000 -0.00000 0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 -0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 0.00000 2.56489 R8 2.48996 -0.00000 -0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 -0.00000 0.00000 0.00000 2.55377 R10 2.48885 -0.00000 -0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 -0.00000 0.00000 -0.00000 2.71926 R13 2.53205 0.00000 -0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 -0.00000 0.00000 0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 -0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 -0.00000 0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 -0.00000 0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 0.00000 2.63092 R28 2.61431 -0.00000 -0.00000 0.00000 -0.00000 2.61431 R29 2.05202 0.00000 -0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 -0.00000 0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 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1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 -0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 -0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 -0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 -0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 -0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 -0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 -0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 -0.00000 0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 -0.00000 0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 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-0.00394 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.283802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234309 5.342315 7.762460 2 9 0 -0.198567 7.362733 1.421525 3 9 0 2.998682 10.100562 4.847678 4 8 0 2.761377 5.897939 5.089918 5 1 0 1.817871 5.707472 5.021251 6 7 0 4.873590 6.227604 1.527509 7 7 0 4.819745 8.234206 2.561547 8 7 0 4.705052 7.231199 3.459929 9 7 0 1.903807 7.715301 8.766795 10 7 0 -0.137037 9.173428 15.922654 11 6 0 4.921955 7.579996 1.423052 12 6 0 4.727337 6.046989 2.824481 13 6 0 4.442728 7.513027 4.846432 14 6 0 2.948312 7.290980 5.173660 15 6 0 2.060758 8.056266 4.149318 16 6 0 1.277396 7.345450 3.241155 17 6 0 0.552529 8.055212 2.301459 18 6 0 0.533887 9.447123 2.278537 19 6 0 1.343410 10.150881 3.152196 20 6 0 2.099711 9.442016 4.040772 21 6 0 2.594262 7.819432 6.500906 22 6 0 2.235041 7.103525 7.621654 23 6 0 1.793065 5.501511 9.374239 24 6 0 1.660241 6.846267 9.749057 25 6 0 1.277559 7.323458 11.083198 26 6 0 1.080121 6.438971 12.146528 27 6 0 0.716203 6.910694 13.393862 28 6 0 0.545611 8.283467 13.591488 29 6 0 0.742746 9.176971 12.534294 30 6 0 1.106084 8.695204 11.291801 31 6 0 0.168949 8.774647 14.878379 32 1 0 5.042437 8.095793 0.484966 33 1 0 4.637794 5.109146 3.344172 34 1 0 1.259824 6.266837 3.208686 35 1 0 -0.156523 9.934261 1.596499 36 1 0 2.603946 8.893405 6.620753 37 1 0 1.641144 4.627630 9.985840 38 1 0 1.212557 5.375371 12.012419 39 1 0 0.565039 6.224200 14.213558 40 1 0 0.610035 10.237117 12.692036 41 1 0 1.260132 9.375418 10.467623 42 1 0 4.721544 8.543489 5.030349 43 1 0 5.030338 6.848491 5.476370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085791 0.000000 3 F 5.632152 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796603 4.445666 4.552328 0.964985 0.000000 6 N 6.828188 5.198704 5.434943 4.154621 4.670566 7 N 6.488221 5.219442 3.467846 4.010945 4.630959 8 N 5.308882 5.312050 3.615355 2.865714 3.618741 9 N 2.597880 7.648351 4.716747 4.190186 4.250631 10 N 9.321453 14.613869 11.547615 11.682372 11.604961 11 C 7.240080 5.125130 4.666937 4.576387 5.107712 12 C 5.576324 5.288100 4.849023 3.003234 3.661429 13 C 4.253507 5.770113 2.963209 2.344085 3.190684 14 C 3.317979 4.897603 2.828878 1.408020 1.951570 15 C 4.522217 3.609209 2.355113 2.456414 2.517160 16 C 5.036907 2.343036 3.624140 2.777663 2.478675 17 C 6.325403 1.348316 4.080485 4.160329 3.809231 18 C 7.057925 2.369734 3.619763 5.046016 4.812077 19 C 6.720904 3.625836 2.370046 4.883945 4.843797 20 C 5.538648 4.057827 1.375838 3.754862 3.871381 21 C 2.803069 5.814515 2.846098 2.389759 2.693054 22 C 1.766830 6.665677 4.154555 2.853096 2.980787 23 C 1.678651 8.406926 6.564643 4.410237 4.357928 24 C 2.556950 8.548082 6.033687 4.880512 4.865578 25 C 3.983415 9.773864 7.039622 6.336657 6.296868 26 C 4.664210 10.840391 8.388166 7.274275 7.200620 27 C 6.039632 12.015740 9.403310 8.611847 8.530067 28 C 6.743860 12.227410 9.261404 9.103684 9.038991 29 C 6.300773 11.299166 8.063890 8.381268 8.345006 30 C 4.997100 10.044896 6.861755 7.002002 6.982333 31 C 8.165961 13.535712 10.506208 10.526637 10.454161 32 H 8.272191 5.374258 5.218170 5.589220 6.056384 33 H 5.035114 5.671474 5.464564 2.681560 3.335049 34 H 4.747760 2.553789 4.517452 2.435114 1.977296 35 H 8.051157 2.577817 4.533557 6.083585 5.787306 36 H 3.748382 6.101558 2.181018 3.367649 3.650547 37 H 2.409572 9.176754 7.628670 5.180604 5.083742 38 H 4.371181 10.867747 8.766481 7.112871 7.025178 39 H 6.721670 12.865281 10.424419 9.389949 9.291668 40 H 7.134289 11.659346 8.201112 9.013820 8.989856 41 H 4.953065 9.381397 5.927240 6.577713 6.589983 42 H 4.888587 6.214924 2.329399 3.293134 4.058865 43 H 3.913125 6.636841 3.885723 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964930 6.875833 6.020313 0.000000 10 N 15.524318 14.281842 13.510648 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317782 13 C 3.585136 2.425478 1.438969 4.675070 12.100160 14 C 4.258155 3.348892 2.454910 3.765854 11.340364 15 C 4.257922 3.188211 2.854519 4.632709 12.028708 16 C 4.137484 3.714835 3.436531 5.573319 12.890405 17 C 4.755072 4.278881 4.389134 6.613779 13.684403 18 C 5.455489 4.463165 4.868739 6.853713 13.663345 19 C 5.522126 4.013405 4.463169 6.145716 12.893089 20 C 4.933897 3.323478 3.465962 5.035397 12.093564 21 C 5.697712 4.543497 3.748198 2.371040 9.902658 22 C 6.698341 5.793429 4.841199 1.339901 8.877942 23 C 8.460970 7.939848 6.815464 2.298285 7.751775 24 C 8.848853 7.973026 6.998013 1.333935 6.838069 25 C 10.268569 9.273353 8.358855 2.431347 5.370643 26 C 11.278237 10.444114 9.445885 3.705410 4.818492 27 C 12.592093 11.658894 10.709653 4.844331 3.498967 28 C 12.980661 11.829212 11.002577 5.044320 2.586962 29 C 12.120723 10.815101 10.091085 4.204591 3.500717 30 C 10.752885 9.498481 8.742660 2.823513 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608447 14.054736 34 H 3.985875 4.118540 3.586463 5.779735 13.116573 35 H 6.248688 5.346471 5.866330 7.783437 14.346357 36 H 6.180527 4.671345 4.143475 2.546296 9.701379 37 H 9.195215 8.844830 7.665091 3.329980 7.685830 38 H 11.138348 10.512076 9.422670 4.060440 5.615744 39 H 13.397740 12.566304 11.566948 5.803697 3.480211 40 H 12.605585 11.151688 10.537387 4.841583 3.482304 41 H 10.143542 8.745242 8.097712 2.462341 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943406 43 H 4.000446 3.234308 2.078055 4.620980 11.884105 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709678 3.553073 2.555290 1.394158 17 C 4.482111 4.662138 4.680225 3.817508 2.385234 18 C 4.844911 5.426231 5.061013 4.342826 2.786690 19 C 4.733432 5.329192 4.408456 3.852410 2.428221 20 C 4.276055 4.462061 3.140035 2.574979 1.390541 21 C 5.591072 4.605177 2.499598 1.471799 2.422949 22 C 6.772681 5.508237 3.569794 2.556672 3.604887 23 C 8.793829 7.197695 5.618535 4.709741 5.822219 24 C 8.972151 7.615489 5.676489 4.774008 5.742960 25 C 10.327916 9.040837 6.996533 6.141262 7.016345 26 C 11.447906 10.017803 8.108768 7.268902 8.217826 27 C 12.705771 11.337857 9.343894 8.526350 9.411789 28 C 12.950602 11.765079 9.605056 8.810098 9.565661 29 C 11.978139 10.952360 8.692628 7.912042 8.561598 30 C 10.639397 9.582380 7.353469 6.541964 7.234273 31 C 14.320059 13.172527 10.977105 10.203318 10.918231 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280664 3.495653 3.790261 2.785854 2.174474 35 H 5.600321 6.361676 6.130053 5.424299 3.867827 36 H 5.840746 5.198322 2.904269 2.186420 2.665305 37 H 9.633355 7.926173 6.525940 5.653246 6.782080 38 H 11.434802 9.860169 8.145854 7.311021 8.350749 39 H 13.580057 12.127126 10.219618 9.409450 10.338403 40 H 12.354876 11.483814 9.146787 8.406738 8.935254 41 H 9.921530 9.028708 6.722738 5.934718 6.504010 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807618 2.396055 1.383431 0.000000 20 C 2.389808 2.709651 2.357393 1.365302 0.000000 21 C 3.547502 4.675428 4.972215 4.267803 2.988246 22 C 4.490478 5.660480 6.077441 5.482468 4.278969 23 C 6.425009 7.621321 8.215983 7.780274 6.638334 24 C 6.538237 7.625962 7.990107 7.385082 6.286141 25 C 7.842074 8.841950 9.087632 8.420181 7.399998 26 C 8.953563 9.990794 10.330760 9.733736 8.704086 27 C 10.177496 11.152494 11.402507 10.760294 9.787848 28 C 10.418483 11.292339 11.372647 10.634968 9.745441 29 C 9.486978 10.295894 10.261440 9.451617 8.605318 30 C 8.164808 9.030076 9.062655 8.272152 7.356795 31 C 11.776937 12.603319 12.623051 11.864938 11.028460 32 H 4.726006 4.843611 5.036866 5.002031 4.807881 33 H 4.037814 5.143534 6.065944 6.025688 5.069604 34 H 1.079244 2.126408 3.392106 3.885354 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842168 3.898858 2.685429 37 H 7.280771 8.484286 9.157295 8.791680 7.663708 38 H 8.990022 10.095540 10.572995 10.066091 8.992875 39 H 11.052524 12.052007 12.362562 11.763436 10.779384 40 H 9.905871 10.617350 10.443700 9.568377 8.814516 41 H 7.506192 8.302403 8.221540 7.356885 6.481801 42 H 4.061855 5.006590 5.091708 4.186043 2.942893 43 H 4.396331 5.620232 6.098942 5.468181 4.168440 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415231 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793443 3.598253 2.550643 1.467681 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455447 5.537161 4.959649 3.745867 2.413962 30 C 5.092576 4.156677 3.787963 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500882 7.732942 9.813659 9.941024 11.273568 33 H 4.635368 5.296000 6.678932 7.273648 8.722779 34 H 3.876853 4.596236 6.235713 6.578186 7.945105 35 H 6.007706 7.073553 9.162063 8.905085 9.943356 36 H 1.080683 2.083642 4.443440 3.855858 4.912988 37 H 4.820871 3.474499 1.077406 2.231318 2.933237 38 H 6.185412 4.828126 2.704236 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936315 6.178092 5.901975 4.611066 3.394607 41 H 4.464958 3.769813 4.060377 2.659517 2.142376 42 H 2.685539 3.869245 6.057969 5.875231 7.070112 43 H 2.815469 3.532841 5.242868 5.441820 6.763539 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446598 3.707840 32 H 12.427270 13.666030 13.857763 12.839104 11.517025 33 H 9.586810 10.937126 11.481714 10.778540 9.407316 34 H 8.941305 10.219975 10.600919 9.782802 8.441407 35 H 11.182551 12.209889 12.128391 11.000796 9.855370 36 H 6.235421 7.305458 7.293827 6.206000 4.909334 37 H 2.874765 4.205059 5.250337 5.291336 4.305460 38 H 1.080171 2.124140 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266133 9.415791 9.528858 8.517119 7.231898 43 H 7.762920 9.016779 9.382274 8.580183 7.254609 31 32 33 34 35 31 C 0.000000 32 H 15.211248 0.000000 33 H 12.901333 4.154378 0.000000 34 H 11.985860 5.007184 3.573414 0.000000 35 H 13.336378 5.625359 7.022932 4.249139 0.000000 36 H 8.609976 6.650588 5.403067 4.510846 5.826380 37 H 6.580429 10.670687 7.302295 6.982995 10.088259 38 H 4.567047 12.447926 9.324249 8.848879 11.452041 39 H 2.665268 14.561050 11.660798 11.026865 13.171005 40 H 2.667109 13.162220 11.397434 10.301422 11.126108 41 H 4.583271 10.751592 8.963997 7.896547 9.000892 42 H 10.851878 4.578636 3.826868 4.526047 6.125448 43 H 10.758297 5.144903 2.779511 4.438185 7.174880 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586546 2.202232 0.000000 39 H 8.302558 4.645496 2.446385 0.000000 40 H 6.530063 6.312926 4.945856 4.291917 0.000000 41 H 4.103241 4.787356 4.288244 4.944224 2.472482 42 H 2.671338 7.027069 8.432038 10.343450 8.858575 43 H 3.373227 6.062522 7.711386 9.831942 9.115246 41 42 43 41 H 0.000000 42 H 6.499033 0.000000 43 H 6.746290 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355083 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997382622 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645440220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1691 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1768. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3437 1157. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000925 -0.000000275 -0.000000658 2 9 -0.000001871 0.000002502 0.000000704 3 9 0.000000673 -0.000000042 0.000000232 4 8 -0.000001508 0.000000072 -0.000000552 5 1 -0.000001626 0.000000603 -0.000000296 6 7 -0.000002455 -0.000000325 -0.000001150 7 7 -0.000001060 -0.000000534 -0.000000688 8 7 -0.000001269 -0.000000623 -0.000000885 9 7 0.000000663 -0.000000176 0.000000066 10 7 0.000003723 -0.000000712 0.000001102 11 6 -0.000001731 -0.000000264 -0.000000871 12 6 -0.000002160 -0.000000492 -0.000001149 13 6 -0.000000696 -0.000000792 -0.000000778 14 6 -0.000000675 -0.000000038 -0.000000375 15 6 -0.000000728 0.000000840 0.000000018 16 6 -0.000001254 0.000001312 0.000000308 17 6 -0.000001192 0.000001916 0.000000616 18 6 -0.000000344 0.000002141 0.000001031 19 6 0.000000227 0.000000745 0.000000861 20 6 0.000000024 0.000000798 0.000000366 21 6 0.000000029 -0.000000131 -0.000000181 22 6 -0.000000062 -0.000000195 -0.000000066 23 6 -0.000000373 -0.000000359 -0.000000238 24 6 0.000000481 -0.000000378 0.000000064 25 6 0.000001173 -0.000000410 0.000000246 26 6 0.000001032 -0.000000566 0.000000113 27 6 0.000001686 -0.000000612 0.000000326 28 6 0.000002490 -0.000000553 0.000000707 29 6 0.000002652 -0.000000476 0.000000816 30 6 0.000001995 -0.000000370 0.000000584 31 6 0.000003206 -0.000000690 0.000000819 32 1 -0.000001763 -0.000000161 -0.000000810 33 1 -0.000002487 -0.000000566 -0.000001333 34 1 -0.000001897 0.000001308 -0.000000008 35 1 -0.000000406 0.000002414 0.000001262 36 1 0.000000622 -0.000000153 0.000000155 37 1 -0.000000653 -0.000000445 -0.000000446 38 1 0.000000421 -0.000000619 -0.000000188 39 1 0.000001581 -0.000000732 0.000000205 40 1 0.000003284 -0.000000425 0.000001069 41 1 0.000002106 -0.000000288 0.000000671 42 1 -0.000000082 -0.000000996 -0.000000602 43 1 -0.000000852 -0.000001252 -0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003723 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000042 Search for a local minimum. Step number 130 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -4.27D-11 DEPred=-2.28D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.25668106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 -0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 -0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91911 0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 0.00000 0.00000 1.95182 A26 1.85434 -0.00000 0.00000 0.00000 0.00000 1.85434 A27 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 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2.09452 A64 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76940 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 -0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 -0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 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D82 -3.07491 0.00000 0.00000 0.00001 0.00001 -3.07489 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.317569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234304 5.342314 7.762459 2 9 0 -0.198565 7.362740 1.421522 3 9 0 2.998686 10.100563 4.847678 4 8 0 2.761373 5.897940 5.089917 5 1 0 1.817867 5.707474 5.021252 6 7 0 4.873588 6.227601 1.527509 7 7 0 4.819747 8.234203 2.561548 8 7 0 4.705051 7.231196 3.459929 9 7 0 1.903805 7.715300 8.766795 10 7 0 -0.137034 9.173428 15.922655 11 6 0 4.921957 7.579993 1.423053 12 6 0 4.727334 6.046986 2.824482 13 6 0 4.442727 7.513024 4.846433 14 6 0 2.948311 7.290980 5.173660 15 6 0 2.060759 8.056268 4.149317 16 6 0 1.277396 7.345453 3.241154 17 6 0 0.552531 8.055217 2.301456 18 6 0 0.533893 9.447128 2.278534 19 6 0 1.343416 10.150883 3.152194 20 6 0 2.099714 9.442018 4.040772 21 6 0 2.594261 7.819432 6.500906 22 6 0 2.235039 7.103525 7.621654 23 6 0 1.793062 5.501511 9.374239 24 6 0 1.660240 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080136 6.438972 12.146532 27 6 0 0.716218 6.910695 13.393867 28 6 0 0.545612 8.283467 13.591489 29 6 0 0.742732 9.176969 12.534291 30 6 0 1.106069 8.695203 11.291798 31 6 0 0.168951 8.774646 14.878380 32 1 0 5.042441 8.095790 0.484967 33 1 0 4.637788 5.109143 3.344172 34 1 0 1.259822 6.266841 3.208685 35 1 0 -0.156516 9.934268 1.596496 36 1 0 2.603947 8.893405 6.620754 37 1 0 1.641139 4.627630 9.985839 38 1 0 1.212584 5.375373 12.012426 39 1 0 0.565067 6.224202 14.213565 40 1 0 0.610009 10.237114 12.692030 41 1 0 1.260105 9.375415 10.467617 42 1 0 4.721545 8.543485 5.030350 43 1 0 5.030335 6.848487 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085793 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796602 4.445667 4.552328 0.964985 0.000000 6 N 6.828188 5.198703 5.434943 4.154621 4.670568 7 N 6.488221 5.219441 3.467846 4.010945 4.630960 8 N 5.308882 5.312049 3.615355 2.865714 3.618742 9 N 2.597881 7.648353 4.716749 4.190186 4.250630 10 N 9.321453 14.613872 11.547616 11.682372 11.604959 11 C 7.240080 5.125130 4.666937 4.576388 5.107714 12 C 5.576323 5.288099 4.849024 3.003234 3.661430 13 C 4.253507 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522218 3.609209 2.355113 2.456414 2.517161 16 C 5.036908 2.343036 3.624140 2.777663 2.478676 17 C 6.325405 1.348316 4.080485 4.160329 3.809233 18 C 7.057926 2.369734 3.619763 5.046016 4.812079 19 C 6.720905 3.625835 2.370046 4.883943 4.843797 20 C 5.538649 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814515 2.846099 2.389759 2.693053 22 C 1.766830 6.665678 4.154556 2.853096 2.980786 23 C 1.678652 8.406929 6.564645 4.410237 4.357928 24 C 2.556950 8.548084 6.033689 4.880513 4.865577 25 C 3.983416 9.773867 7.039624 6.336657 6.296867 26 C 4.664210 10.840400 8.388167 7.274276 7.200622 27 C 6.039632 12.015749 9.403311 8.611847 8.530068 28 C 6.743860 12.227413 9.261406 9.103684 9.038990 29 C 6.300773 11.299163 8.063893 8.381268 8.345003 30 C 4.997100 10.044893 6.861757 7.002002 6.982330 31 C 8.165961 13.535715 10.506209 10.526638 10.454159 32 H 8.272192 5.374258 5.218170 5.589221 6.056386 33 H 5.035113 5.671472 5.464564 2.681560 3.335050 34 H 4.747760 2.553789 4.517452 2.435113 1.977297 35 H 8.051159 2.577817 4.533557 6.083585 5.787307 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409572 9.176757 7.628672 5.180605 5.083741 38 H 4.371181 10.867761 8.766481 7.112873 7.025182 39 H 6.721670 12.865293 10.424419 9.389950 9.291671 40 H 7.134289 11.659339 8.201115 9.013819 8.989850 41 H 4.953064 9.381387 5.927244 6.577712 6.589976 42 H 4.888587 6.214924 2.329399 3.293134 4.058865 43 H 3.913124 6.636841 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020313 0.000000 10 N 15.524318 14.281843 13.510648 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317782 13 C 3.585136 2.425478 1.438969 4.675071 12.100160 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854520 4.632710 12.028709 16 C 4.137484 3.714835 3.436530 5.573320 12.890407 17 C 4.755071 4.278880 4.389133 6.613780 13.684406 18 C 5.455488 4.463164 4.868738 6.853716 13.663349 19 C 5.522125 4.013404 4.463168 6.145718 12.893092 20 C 4.933897 3.323478 3.465962 5.035398 12.093566 21 C 5.697712 4.543497 3.748199 2.371040 9.902659 22 C 6.698342 5.793430 4.841200 1.339901 8.877942 23 C 8.460970 7.939848 6.815464 2.298285 7.751774 24 C 8.848853 7.973026 6.998012 1.333935 6.838069 25 C 10.268570 9.273354 8.358855 2.431347 5.370643 26 C 11.278236 10.444112 9.445882 3.705410 4.818492 27 C 12.592092 11.658892 10.709651 4.844331 3.498967 28 C 12.980661 11.829212 11.002577 5.044320 2.586962 29 C 12.120725 10.815104 10.091087 4.204591 3.500717 30 C 10.752887 9.498484 8.742663 2.823513 4.818594 31 C 14.382865 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608447 14.054736 34 H 3.985875 4.118540 3.586462 5.779735 13.116574 35 H 6.248687 5.346470 5.866329 7.783439 14.346362 36 H 6.180527 4.671346 4.143476 2.546296 9.701380 37 H 9.195215 8.844830 7.665091 3.329981 7.685829 38 H 11.138345 10.512071 9.422665 4.060439 5.615744 39 H 13.397738 12.566301 11.566944 5.803697 3.480211 40 H 12.605587 11.151692 10.537391 4.841583 3.482304 41 H 10.143546 8.745247 8.097717 2.462342 5.634735 42 H 4.201943 2.490037 2.046606 4.752533 11.943406 43 H 4.000446 3.234308 2.078055 4.620980 11.884104 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709677 3.553072 2.555290 1.394158 17 C 4.482110 4.662137 4.680224 3.817508 2.385234 18 C 4.844910 5.426230 5.061012 4.342826 2.786690 19 C 4.733431 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508237 3.569794 2.556672 3.604888 23 C 8.793829 7.197695 5.618535 4.709741 5.822221 24 C 8.972152 7.615488 5.676489 4.774008 5.742962 25 C 10.327917 9.040837 6.996533 6.141263 7.016347 26 C 11.447905 10.017801 8.108764 7.268902 8.217829 27 C 12.705770 11.337855 9.343891 8.526350 9.411792 28 C 12.950603 11.765079 9.605056 8.810098 9.565662 29 C 11.978141 10.952362 8.692631 7.912042 8.561597 30 C 10.639399 9.582382 7.353473 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918232 32 H 1.077297 3.125735 4.440907 5.197783 4.724347 33 H 3.142698 1.075940 2.841387 3.310857 3.996860 34 H 4.280664 3.495653 3.790260 2.785854 2.174474 35 H 5.600320 6.361674 6.130053 5.424299 3.867827 36 H 5.840746 5.198322 2.904269 2.186420 2.665305 37 H 9.633355 7.926173 6.525940 5.653247 6.782082 38 H 11.434799 9.860165 8.145848 7.311020 8.350754 39 H 13.580054 12.127122 10.219613 9.409450 10.338407 40 H 12.354880 11.483817 9.146792 8.406739 8.935251 41 H 9.921534 9.028712 6.722745 5.934719 6.504007 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547502 4.675428 4.972216 4.267804 2.988247 22 C 4.490478 5.660482 6.077442 5.482468 4.278969 23 C 6.425011 7.621324 8.215986 7.780276 6.638336 24 C 6.538239 7.625965 7.990110 7.385085 6.286142 25 C 7.842075 8.841952 9.087635 8.420184 7.400000 26 C 8.953568 9.990802 10.330768 9.733741 8.704089 27 C 10.177501 11.152502 11.402515 10.760300 9.787851 28 C 10.418484 11.292342 11.372651 10.634971 9.745443 29 C 9.486976 10.295892 10.261439 9.451617 8.605318 30 C 8.164805 9.030073 9.062654 8.272151 7.356795 31 C 11.776938 12.603322 12.623055 11.864941 11.028462 32 H 4.726007 4.843612 5.036865 5.002030 4.807882 33 H 4.037813 5.143533 6.065943 6.025686 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842169 3.898858 2.685429 37 H 7.280773 8.484289 9.157298 8.791682 7.663710 38 H 8.990030 10.095552 10.573006 10.066098 8.992879 39 H 11.052531 12.052017 12.362572 11.763443 10.779388 40 H 9.905866 10.617345 10.443695 9.568375 8.814515 41 H 7.506185 8.302395 8.221533 7.356881 6.481799 42 H 4.061855 5.006589 5.091708 4.186042 2.942893 43 H 4.396331 5.620232 6.098942 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393495 3.765629 2.413434 28 C 7.395178 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745868 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679132 4.211694 32 H 6.500883 7.732943 9.813659 9.941024 11.273569 33 H 4.635368 5.296000 6.678932 7.273648 8.722779 34 H 3.876852 4.596236 6.235714 6.578186 7.945106 35 H 6.007707 7.073554 9.162067 8.905089 9.943360 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933236 38 H 6.185412 4.828126 2.704237 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936316 6.178092 5.901974 4.611066 3.394607 41 H 4.464959 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869245 6.057969 5.875231 7.070112 43 H 2.815468 3.532841 5.242867 5.441819 6.763538 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707840 32 H 12.427269 13.666029 13.857764 12.839106 11.517027 33 H 9.586808 10.937124 11.481714 10.778542 9.407318 34 H 8.941310 10.219980 10.600919 9.782799 8.441403 35 H 11.182560 12.209898 12.128395 11.000795 9.855368 36 H 6.235420 7.305458 7.293827 6.206001 4.909335 37 H 2.874766 4.205059 5.250337 5.291335 4.305459 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266129 9.415788 9.528858 8.517123 7.231903 43 H 7.762914 9.016774 9.382274 8.580187 7.254613 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901333 4.154378 0.000000 34 H 11.985861 5.007185 3.573413 0.000000 35 H 13.336382 5.625359 7.022931 4.249140 0.000000 36 H 8.609977 6.650588 5.403068 4.510845 5.826381 37 H 6.580428 10.670687 7.302295 6.982996 10.088263 38 H 4.567048 12.447923 9.324245 8.848887 11.452055 39 H 2.665268 14.561049 11.660795 11.026871 13.171018 40 H 2.667109 13.162224 11.397437 10.301416 11.126102 41 H 4.583271 10.751596 8.964000 7.896539 9.000884 42 H 10.851878 4.578636 3.826868 4.526046 6.125447 43 H 10.758296 5.144903 2.779511 4.438184 7.174880 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586545 2.202234 0.000000 39 H 8.302558 4.645497 2.446386 0.000000 40 H 6.530065 6.312925 4.945856 4.291917 0.000000 41 H 4.103243 4.787355 4.288244 4.944224 2.472482 42 H 2.671339 7.027069 8.432030 10.343444 8.858581 43 H 3.373228 6.062521 7.711375 9.831934 9.115253 41 42 43 41 H 0.000000 42 H 6.499042 0.000000 43 H 6.746299 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996533491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644591091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000013 0.000007 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2907 548. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1927 1810. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000955 -0.000000218 -0.000000414 2 9 -0.000001880 0.000002473 0.000000690 3 9 0.000000775 0.000000021 0.000000353 4 8 -0.000001453 0.000000083 -0.000000569 5 1 -0.000001672 0.000000602 -0.000000319 6 7 -0.000002451 -0.000000285 -0.000001199 7 7 -0.000000941 -0.000000463 -0.000000700 8 7 -0.000001365 -0.000000622 -0.000000918 9 7 0.000000627 -0.000000303 0.000000257 10 7 0.000003752 -0.000000743 0.000001025 11 6 -0.000001813 -0.000000333 -0.000000867 12 6 -0.000002081 -0.000000508 -0.000001131 13 6 -0.000000726 -0.000000798 -0.000000715 14 6 -0.000000724 -0.000000107 -0.000000351 15 6 -0.000000524 0.000000601 0.000000251 16 6 -0.000001347 0.000001211 0.000000151 17 6 -0.000001206 0.000001988 0.000000614 18 6 -0.000000462 0.000001859 0.000000941 19 6 0.000000156 0.000001339 0.000000777 20 6 0.000000074 0.000000695 0.000000373 21 6 0.000000006 -0.000000131 -0.000000082 22 6 -0.000000051 -0.000000275 -0.000000116 23 6 -0.000000365 -0.000000292 -0.000000399 24 6 0.000000516 -0.000000338 -0.000000049 25 6 0.000001197 -0.000000447 0.000000186 26 6 0.000001046 -0.000000534 0.000000017 27 6 0.000001704 -0.000000749 0.000000268 28 6 0.000002537 -0.000000639 0.000000572 29 6 0.000002685 -0.000000381 0.000000704 30 6 0.000002019 -0.000000447 0.000000540 31 6 0.000003092 -0.000000552 0.000001166 32 1 -0.000001771 -0.000000166 -0.000000802 33 1 -0.000002492 -0.000000581 -0.000001325 34 1 -0.000001906 0.000001285 -0.000000002 35 1 -0.000000410 0.000002429 0.000001251 36 1 0.000000614 -0.000000133 0.000000154 37 1 -0.000000628 -0.000000336 -0.000000527 38 1 0.000000390 -0.000000580 -0.000000176 39 1 0.000001555 -0.000000736 0.000000235 40 1 0.000003292 -0.000000391 0.000001100 41 1 0.000002117 -0.000000284 0.000000703 42 1 -0.000000074 -0.000000956 -0.000000598 43 1 -0.000000861 -0.000001258 -0.000001071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003752 RMS 0.000001134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000036 Search for a local minimum. Step number 131 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 1.96D-11 DEPred=-1.32D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.63982051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 -0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 -0.00000 -0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 -0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 -0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 -0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 -0.00000 0.00000 -0.00000 -0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 -0.00000 0.00000 -0.00000 -0.00000 2.64019 R37 2.64197 -0.00000 0.00000 0.00000 0.00000 2.64197 R38 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R39 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 -0.00000 0.00000 0.00000 0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 -0.00000 -0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 -0.00000 -0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91912 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 0.00000 0.00000 -0.00000 -0.00000 1.85434 A27 2.09257 -0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 -0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 -0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 -0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 -0.00000 0.00000 0.00000 0.00000 2.23030 A52 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A54 2.18885 -0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 0.00000 0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 -0.00000 -0.00000 2.08319 A58 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A59 2.10778 -0.00000 0.00000 0.00000 0.00000 2.10778 A60 2.07183 -0.00000 0.00000 -0.00000 -0.00000 2.07183 A61 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 -0.00000 0.00000 -0.00000 -0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A67 2.08789 -0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 -0.00000 0.00000 -0.00000 -0.00000 2.09386 A69 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A70 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 -0.00000 0.00000 -0.00000 -0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08121 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 0.00001 0.00001 3.13704 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76940 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 -0.00000 0.00000 -0.00000 -0.00000 -0.11384 D20 1.75778 -0.00000 0.00000 -0.00000 -0.00000 1.75778 D21 -0.34988 0.00000 0.00000 -0.00000 -0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 -0.00000 -0.00000 -2.44238 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93090 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 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D45 0.10232 -0.00000 0.00000 -0.00000 -0.00000 0.10232 D46 -3.02775 -0.00000 0.00000 -0.00000 -0.00000 -3.02775 D47 -1.94977 -0.00000 0.00000 -0.00001 -0.00001 -1.94978 D48 1.20334 -0.00000 0.00000 -0.00000 -0.00000 1.20334 D49 2.23935 -0.00000 0.00000 -0.00001 -0.00001 2.23934 D50 -0.89072 -0.00000 0.00000 -0.00000 -0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 -0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13584 D57 -3.01366 -0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08642 -0.00000 0.00000 0.00000 0.00000 0.08642 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 -0.00000 0.00000 0.00000 0.00000 0.08775 D72 -3.11315 -0.00000 0.00000 0.00000 0.00000 -3.11315 D73 -3.06521 -0.00000 0.00000 -0.00000 -0.00000 -3.06521 D74 0.01708 -0.00000 0.00000 0.00000 0.00000 0.01708 D75 0.00240 0.00000 0.00000 -0.00000 -0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00001 -0.00001 -3.13232 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D79 -3.08654 -0.00000 0.00000 -0.00007 -0.00007 -3.08661 D80 0.05610 -0.00000 0.00000 -0.00007 -0.00007 0.05603 D81 0.06565 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0.00000 0.00000 0.00113 D100 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D101 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D102 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D105 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.229669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234328 5.342314 7.762463 2 9 0 -0.198577 7.362707 1.421539 3 9 0 2.998669 10.100562 4.847673 4 8 0 2.761395 5.897938 5.089920 5 1 0 1.817891 5.707464 5.021255 6 7 0 4.873594 6.227619 1.527504 7 7 0 4.819737 8.234220 2.561541 8 7 0 4.705056 7.231213 3.459924 9 7 0 1.903812 7.715299 8.766796 10 7 0 -0.137048 9.173434 15.922648 11 6 0 4.921947 7.580011 1.423046 12 6 0 4.727349 6.047003 2.824478 13 6 0 4.442733 7.513039 4.846428 14 6 0 2.948320 7.290981 5.173661 15 6 0 2.060757 8.056259 4.149320 16 6 0 1.277395 7.345436 3.241162 17 6 0 0.552518 8.055191 2.301468 18 6 0 0.533866 9.447103 2.278546 19 6 0 1.343387 10.150867 3.152200 20 6 0 2.099699 9.442009 4.040774 21 6 0 2.594269 7.819432 6.500906 22 6 0 2.235052 7.103524 7.621656 23 6 0 1.793079 5.501510 9.374241 24 6 0 1.660248 6.846265 9.749058 25 6 0 1.277561 7.323458 11.083197 26 6 0 1.080061 6.438967 12.146512 27 6 0 0.716139 6.910692 13.393845 28 6 0 0.545606 8.283470 13.591484 29 6 0 0.742804 9.176978 12.534305 30 6 0 1.106145 8.695209 11.291813 31 6 0 0.168941 8.774651 14.878374 32 1 0 5.042420 8.095808 0.484959 33 1 0 4.637817 5.109159 3.344169 34 1 0 1.259831 6.266823 3.208694 35 1 0 -0.156553 9.934235 1.596513 36 1 0 2.603947 8.893405 6.620753 37 1 0 1.641164 4.627628 9.985842 38 1 0 1.212445 5.375362 12.012392 39 1 0 0.564926 6.224194 14.213528 40 1 0 0.610139 10.237128 12.692058 41 1 0 1.260240 9.375427 10.467648 42 1 0 4.721542 8.543503 5.030344 43 1 0 5.030349 6.848507 5.476364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085784 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780109 4.935990 4.216282 0.000000 5 H 2.796602 4.445664 4.552327 0.964985 0.000000 6 N 6.828192 5.198709 5.434939 4.154621 4.670565 7 N 6.488224 5.219446 3.467841 4.010945 4.630958 8 N 5.308887 5.312054 3.615352 2.865715 3.618741 9 N 2.597880 7.648343 4.716748 4.190187 4.250631 10 N 9.321454 14.613852 11.547612 11.682373 11.604960 11 C 7.240082 5.125133 4.666931 4.576386 5.107710 12 C 5.576329 5.288106 4.849021 3.003236 3.661430 13 C 4.253511 5.770115 2.963208 2.344085 3.190684 14 C 3.317979 4.897604 2.828878 1.408020 1.951570 15 C 4.522215 3.609209 2.355113 2.456414 2.517159 16 C 5.036902 2.343036 3.624140 2.777663 2.478673 17 C 6.325397 1.348316 4.080485 4.160329 3.809229 18 C 7.057918 2.369734 3.619763 5.046016 4.812075 19 C 6.720899 3.625835 2.370046 4.883944 4.843795 20 C 5.538646 4.057827 1.375837 3.754862 3.871381 21 C 2.803069 5.814513 2.846098 2.389760 2.693054 22 C 1.766829 6.665671 4.154556 2.853097 2.980787 23 C 1.678652 8.406915 6.564644 4.410238 4.357927 24 C 2.556950 8.548070 6.033688 4.880514 4.865577 25 C 3.983416 9.773851 7.039622 6.336658 6.296867 26 C 4.664211 10.840353 8.388169 7.274276 7.200610 27 C 6.039633 12.015704 9.403312 8.611847 8.530057 28 C 6.743861 12.227395 9.261402 9.103685 9.038991 29 C 6.300774 11.299175 8.063885 8.381269 8.345014 30 C 4.997101 10.044908 6.861750 7.002004 6.982343 31 C 8.165962 13.535696 10.506206 10.526639 10.454160 32 H 8.272193 5.374259 5.218163 5.589219 6.056381 33 H 5.035121 5.671481 5.464562 2.681563 3.335052 34 H 4.747755 2.553789 4.517452 2.435115 1.977294 35 H 8.051149 2.577817 4.533557 6.083585 5.787304 36 H 3.748382 6.101558 2.181019 3.367649 3.650548 37 H 2.409571 9.176742 7.628670 5.180604 5.083739 38 H 4.371182 10.867690 8.766488 7.112872 7.025159 39 H 6.721670 12.865230 10.424422 9.389949 9.291654 40 H 7.134290 11.659371 8.201104 9.013821 8.989869 41 H 4.953066 9.381432 5.927231 6.577716 6.590001 42 H 4.888590 6.214927 2.329398 3.293134 4.058865 43 H 3.913132 6.636843 3.885723 2.490195 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964932 6.875833 6.020314 0.000000 10 N 15.524320 14.281842 13.510650 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940912 15.439264 12 C 1.317630 2.204902 1.344114 6.787247 14.317786 13 C 3.585136 2.425478 1.438969 4.675073 12.100163 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188210 2.854520 4.632706 12.028702 16 C 4.137486 3.714836 3.436533 5.573314 12.890396 17 C 4.755075 4.278883 4.389137 6.613772 13.684389 18 C 5.455492 4.463167 4.868742 6.853705 13.663328 19 C 5.522126 4.013405 4.463170 6.145710 12.893075 20 C 4.933896 3.323475 3.465962 5.035393 12.093556 21 C 5.697711 4.543495 3.748198 2.371040 9.902658 22 C 6.698343 5.793430 4.841201 1.339901 8.877942 23 C 8.460974 7.939852 6.815470 2.298285 7.751777 24 C 8.848856 7.973028 6.998017 1.333935 6.838070 25 C 10.268572 9.273355 8.358858 2.431346 5.370644 26 C 11.278248 10.444126 9.445901 3.705411 4.818492 27 C 12.592103 11.658904 10.709667 4.844331 3.498968 28 C 12.980663 11.829212 11.002580 5.044320 2.586963 29 C 12.120718 10.815090 10.091076 4.204589 3.500717 30 C 10.752879 9.498470 8.742650 2.823511 4.818595 31 C 14.382867 13.176734 12.383034 6.440760 1.158950 32 H 2.146051 2.093069 3.116369 8.864787 16.319019 33 H 2.146349 3.226703 2.126272 6.608451 14.054743 34 H 3.985878 4.118542 3.586466 5.779731 13.116565 35 H 6.248692 5.346475 5.866334 7.783427 14.346336 36 H 6.180525 4.671343 4.143474 2.546296 9.701377 37 H 9.195219 8.844833 7.665095 3.329981 7.685834 38 H 11.138367 10.512098 9.422697 4.060442 5.615744 39 H 13.397755 12.566321 11.566969 5.803698 3.480212 40 H 12.605573 11.151669 10.537370 4.841580 3.482304 41 H 10.143529 8.745220 8.097690 2.462337 5.634735 42 H 4.201943 2.490037 2.046606 4.752535 11.943407 43 H 4.000446 3.234309 2.078055 4.620985 11.884112 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248041 3.198607 1.545853 0.000000 15 C 3.980677 3.592079 2.540641 1.556500 0.000000 16 C 4.079623 3.709682 3.553074 2.555290 1.394158 17 C 4.482112 4.662143 4.680226 3.817508 2.385234 18 C 4.844912 5.426235 5.061014 4.342826 2.786690 19 C 4.733430 5.329193 4.408457 3.852410 2.428220 20 C 4.276052 4.462061 3.140034 2.574978 1.390541 21 C 5.591070 4.605178 2.499598 1.471799 2.422948 22 C 6.772681 5.508239 3.569796 2.556672 3.604885 23 C 8.793832 7.197702 5.618541 4.709741 5.822215 24 C 8.972153 7.615493 5.676494 4.774009 5.742957 25 C 10.327917 9.040842 6.996537 6.141263 7.016340 26 C 11.447916 10.017818 8.108786 7.268905 8.217814 27 C 12.705779 11.337870 9.343910 8.526352 9.411777 28 C 12.950602 11.765084 9.605059 8.810098 9.565656 29 C 11.978130 10.952355 8.692618 7.912039 8.561599 30 C 10.639388 9.582374 7.353457 6.541962 7.234276 31 C 14.320058 13.172531 10.977108 10.203317 10.918225 32 H 1.077297 3.125735 4.440907 5.197780 4.724343 33 H 3.142698 1.075940 2.841387 3.310859 3.996862 34 H 4.280665 3.495659 3.790263 2.785855 2.174475 35 H 5.600324 6.361681 6.130055 5.424299 3.867827 36 H 5.840743 5.198321 2.904268 2.186420 2.665305 37 H 9.633357 7.926178 6.525945 5.653246 6.782076 38 H 11.434820 9.860194 8.145886 7.311026 8.350733 39 H 13.580070 12.127145 10.219642 9.409453 10.338387 40 H 12.354861 11.483802 9.146767 8.406734 8.935259 41 H 9.921513 9.028693 6.722712 5.934714 6.504021 42 H 3.739128 3.331425 1.083243 2.175699 2.844888 43 H 4.120223 2.786884 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547501 4.675426 4.972213 4.267801 2.988245 22 C 4.490474 5.660475 6.077435 5.482463 4.278966 23 C 6.425002 7.621312 8.215973 7.780266 6.638330 24 C 6.538230 7.625952 7.990096 7.385074 6.286136 25 C 7.842066 8.841938 9.087619 8.420171 7.399993 26 C 8.953540 9.990764 10.330729 9.733714 8.704075 27 C 10.177474 11.152465 11.402477 10.760272 9.787837 28 C 10.418474 11.292326 11.372632 10.634956 9.745434 29 C 9.486983 10.295900 10.261443 9.451616 8.605317 30 C 8.164815 9.030085 9.062662 8.272154 7.356795 31 C 11.776928 12.603305 12.623035 11.864925 11.028453 32 H 4.726005 4.843611 5.036865 5.002028 4.807877 33 H 4.037819 5.143540 6.065948 6.025690 5.069605 34 H 1.079244 2.126408 3.392106 3.885354 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854604 4.842167 3.898856 2.685429 37 H 7.280764 8.484276 9.157285 8.791672 7.663704 38 H 8.989988 10.095495 10.572951 10.066061 8.992860 39 H 11.052494 12.051966 12.362520 11.763407 10.779369 40 H 9.905885 10.617369 10.443716 9.568385 8.814518 41 H 7.506214 8.302432 8.221566 7.356901 6.481808 42 H 4.061858 5.006592 5.091711 4.186045 2.942894 43 H 4.396332 5.620233 6.098943 5.468182 4.168440 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793443 3.598253 2.550643 1.467681 0.000000 26 C 6.005945 4.716987 3.012093 2.500059 1.397129 27 C 7.201791 5.971804 4.393496 3.765630 2.413434 28 C 7.395178 6.315485 5.203905 4.251144 2.783682 29 C 6.455444 5.537159 4.959651 3.745868 2.413963 30 C 5.092572 4.156676 3.787965 2.470975 1.398072 31 C 8.773633 7.727965 6.606569 5.679133 4.211694 32 H 6.500880 7.732941 9.813660 9.941024 11.273567 33 H 4.635370 5.296005 6.678940 7.273655 8.722786 34 H 3.876852 4.596233 6.235706 6.578179 7.945098 35 H 6.007703 7.073546 9.162051 8.905072 9.943340 36 H 1.080683 2.083642 4.443440 3.855858 4.912987 37 H 4.820871 3.474498 1.077406 2.231319 2.933239 38 H 6.185418 4.828129 2.704235 2.736196 2.159334 39 H 8.133115 6.856772 5.044733 4.638772 3.393406 40 H 6.936310 6.178090 5.901977 4.611066 3.394608 41 H 4.464951 3.769810 4.060380 2.659517 2.142376 42 H 2.685539 3.869246 6.057974 5.875235 7.070116 43 H 2.815469 3.532845 5.242878 5.441829 6.763547 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446599 3.707840 32 H 12.427277 13.666036 13.857761 12.839095 11.517015 33 H 9.586827 10.937141 11.481721 10.778537 9.407312 34 H 8.941283 10.219954 10.600911 9.782808 8.441416 35 H 11.182513 12.209851 12.128372 11.000799 9.855377 36 H 6.235424 7.305460 7.293825 6.205994 4.909328 37 H 2.874766 4.205060 5.250341 5.291342 4.305465 38 H 1.080171 2.124140 3.375692 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266153 9.415809 9.528860 8.517104 7.231881 43 H 7.762949 9.016805 9.382282 8.580171 7.254594 31 32 33 34 35 31 C 0.000000 32 H 15.211246 0.000000 33 H 12.901340 4.154378 0.000000 34 H 11.985853 5.007185 3.573421 0.000000 35 H 13.336357 5.625361 7.022938 4.249139 0.000000 36 H 8.609975 6.650584 5.403068 4.510846 5.826378 37 H 6.580434 10.670688 7.302303 6.982987 10.088246 38 H 4.567047 12.447941 9.324276 8.848844 11.451988 39 H 2.665268 14.561061 11.660820 11.026835 13.170954 40 H 2.667109 13.162205 11.397425 10.301438 11.126127 41 H 4.583271 10.751575 8.963984 7.896570 9.000922 42 H 10.851880 4.578637 3.826867 4.526050 6.125451 43 H 10.758304 5.144903 2.779509 4.438186 7.174882 36 37 38 39 40 36 H 0.000000 37 H 5.517937 0.000000 38 H 6.586553 2.202228 0.000000 39 H 8.302562 4.645497 2.446385 0.000000 40 H 6.530055 6.312932 4.945856 4.291918 0.000000 41 H 4.103229 4.787361 4.288244 4.944224 2.472481 42 H 2.671336 7.027073 8.432073 10.343477 8.858547 43 H 3.373227 6.062530 7.711433 9.831979 9.115221 41 42 43 41 H 0.000000 42 H 6.498998 0.000000 43 H 6.746255 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355078 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1998443914 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1646501529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= 0.000064 -0.000036 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1988 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1913 13. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001020 -0.000000245 -0.000000636 2 9 -0.000001871 0.000002507 0.000000713 3 9 0.000000700 0.000000043 0.000000261 4 8 -0.000001586 0.000000089 -0.000000530 5 1 -0.000001544 0.000000609 -0.000000270 6 7 -0.000002450 -0.000000318 -0.000001073 7 7 -0.000001334 -0.000000580 -0.000000724 8 7 -0.000001105 -0.000000637 -0.000000775 9 7 0.000000674 -0.000000258 -0.000000027 10 7 0.000003693 -0.000000691 0.000001159 11 6 -0.000001535 -0.000000244 -0.000000920 12 6 -0.000002337 -0.000000495 -0.000001240 13 6 -0.000000590 -0.000000805 -0.000000773 14 6 -0.000000658 -0.000000062 -0.000000308 15 6 -0.000000729 0.000000788 -0.000000002 16 6 -0.000001246 0.000001337 0.000000322 17 6 -0.000001227 0.000001788 0.000000590 18 6 -0.000000437 0.000002020 0.000000934 19 6 0.000000307 0.000001162 0.000000912 20 6 0.000000016 0.000000616 0.000000362 21 6 -0.000000034 -0.000000200 0.000000034 22 6 0.000000030 -0.000000041 -0.000000202 23 6 -0.000000303 -0.000000363 -0.000000257 24 6 0.000000462 -0.000000370 -0.000000033 25 6 0.000001159 -0.000000439 0.000000295 26 6 0.000001031 -0.000000581 0.000000169 27 6 0.000001679 -0.000000503 0.000000376 28 6 0.000002452 -0.000000510 0.000000789 29 6 0.000002616 -0.000000540 0.000000904 30 6 0.000001969 -0.000000308 0.000000641 31 6 0.000003316 -0.000000802 0.000000532 32 1 -0.000001759 -0.000000157 -0.000000804 33 1 -0.000002490 -0.000000551 -0.000001335 34 1 -0.000001881 0.000001341 -0.000000001 35 1 -0.000000401 0.000002423 0.000001240 36 1 0.000000633 -0.000000245 0.000000116 37 1 -0.000000654 -0.000000435 -0.000000440 38 1 0.000000446 -0.000000614 -0.000000188 39 1 0.000001601 -0.000000712 0.000000173 40 1 0.000003277 -0.000000464 0.000001048 41 1 0.000002091 -0.000000294 0.000000652 42 1 -0.000000090 -0.000001030 -0.000000611 43 1 -0.000000872 -0.000001227 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003693 RMS 0.000001135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000053 Search for a local minimum. Step number 132 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 5.00D-11 DEPred=-1.23D-11 R=-4.07D+00 Trust test=-4.07D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.10056880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39206 0.60794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 -0.00000 0.00000 3.17219 R3 2.54795 -0.00000 -0.00000 0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 -0.00000 0.00000 0.00000 2.59996 R5 1.82356 -0.00000 -0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 -0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 -0.00000 -0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 0.00000 2.55377 R10 2.48885 -0.00000 -0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 -0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 -0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 -0.00000 0.00000 2.19010 R16 2.03580 0.00000 -0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 -0.00000 0.00000 -0.00000 2.03323 R18 2.92124 -0.00000 0.00000 -0.00000 0.00000 2.92124 R19 2.04703 -0.00000 -0.00000 0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 -0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 0.00000 0.00000 2.78130 R23 2.63458 -0.00000 -0.00000 0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 -0.00000 0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 -0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 -0.00000 0.00000 2.63092 R28 2.61431 -0.00000 -0.00000 0.00000 -0.00000 2.61431 R29 2.05202 -0.00000 -0.00000 0.00000 -0.00000 2.05202 R30 2.58005 -0.00000 -0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 -0.00000 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1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 -0.00000 -0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 -0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 -0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 -0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 -0.00000 -0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 -0.00000 0.00000 -0.00000 -0.00000 1.93057 A16 1.87862 0.00000 -0.00000 0.00000 -0.00000 1.87862 A17 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 -0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 -0.00000 -0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 -0.00000 0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 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-0.00000 -0.00394 D95 -0.00097 -0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 -0.00000 0.00000 3.14096 D97 3.13929 -0.00000 -0.00000 0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 -0.00000 0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 -0.00000 0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 -0.00000 0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D102 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D105 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.872765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234314 5.342315 7.762461 2 9 0 -0.198570 7.362727 1.421529 3 9 0 2.998680 10.100563 4.847676 4 8 0 2.761382 5.897939 5.089918 5 1 0 1.817876 5.707470 5.021253 6 7 0 4.873590 6.227608 1.527507 7 7 0 4.819743 8.234209 2.561545 8 7 0 4.705053 7.231203 3.459927 9 7 0 1.903808 7.715300 8.766796 10 7 0 -0.137040 9.173430 15.922653 11 6 0 4.921953 7.580000 1.423050 12 6 0 4.727340 6.046993 2.824480 13 6 0 4.442730 7.513030 4.846431 14 6 0 2.948314 7.290981 5.173660 15 6 0 2.060758 8.056264 4.149318 16 6 0 1.277395 7.345446 3.241157 17 6 0 0.552526 8.055206 2.301461 18 6 0 0.533882 9.447118 2.278539 19 6 0 1.343405 10.150877 3.152196 20 6 0 2.099708 9.442015 4.040773 21 6 0 2.594265 7.819432 6.500906 22 6 0 2.235044 7.103524 7.621655 23 6 0 1.793069 5.501511 9.374240 24 6 0 1.660243 6.846266 9.749057 25 6 0 1.277559 7.323458 11.083198 26 6 0 1.080106 6.438970 12.146524 27 6 0 0.716187 6.910694 13.393858 28 6 0 0.545609 8.283468 13.591487 29 6 0 0.742760 9.176973 12.534296 30 6 0 1.106099 8.695205 11.291804 31 6 0 0.168946 8.774648 14.878378 32 1 0 5.042432 8.095797 0.484964 33 1 0 4.637799 5.109149 3.344171 34 1 0 1.259825 6.266834 3.208689 35 1 0 -0.156530 9.934255 1.596502 36 1 0 2.603948 8.893405 6.620753 37 1 0 1.641149 4.627629 9.985840 38 1 0 1.212529 5.375368 12.012412 39 1 0 0.565011 6.224198 14.213551 40 1 0 0.610060 10.237120 12.692042 41 1 0 1.260158 9.375420 10.467629 42 1 0 4.721544 8.543492 5.030347 43 1 0 5.030341 6.848495 5.476368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085789 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216282 0.000000 5 H 2.796601 4.445666 4.552328 0.964985 0.000000 6 N 6.828189 5.198705 5.434942 4.154621 4.670566 7 N 6.488222 5.219442 3.467844 4.010945 4.630959 8 N 5.308884 5.312050 3.615354 2.865714 3.618741 9 N 2.597880 7.648349 4.716749 4.190186 4.250630 10 N 9.321453 14.613864 11.547615 11.682372 11.604959 11 C 7.240081 5.125130 4.666935 4.576387 5.107712 12 C 5.576325 5.288101 4.849023 3.003235 3.661429 13 C 4.253509 5.770113 2.963209 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522217 3.609209 2.355113 2.456414 2.517160 16 C 5.036906 2.343036 3.624140 2.777663 2.478675 17 C 6.325402 1.348316 4.080485 4.160329 3.809231 18 C 7.057923 2.369734 3.619763 5.046016 4.812077 19 C 6.720902 3.625835 2.370046 4.883944 4.843796 20 C 5.538648 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814514 2.846098 2.389759 2.693053 22 C 1.766830 6.665675 4.154556 2.853096 2.980786 23 C 1.678652 8.406923 6.564644 4.410237 4.357927 24 C 2.556950 8.548079 6.033689 4.880513 4.865577 25 C 3.983416 9.773860 7.039623 6.336657 6.296867 26 C 4.664210 10.840381 8.388168 7.274275 7.200617 27 C 6.039632 12.015731 9.403311 8.611847 8.530063 28 C 6.743860 12.227406 9.261405 9.103684 9.038990 29 C 6.300774 11.299168 8.063890 8.381268 8.345007 30 C 4.997100 10.044899 6.861754 7.002003 6.982335 31 C 8.165961 13.535707 10.506208 10.526638 10.454160 32 H 8.272192 5.374258 5.218168 5.589220 6.056384 33 H 5.035117 5.671475 5.464563 2.681561 3.335050 34 H 4.747758 2.553789 4.517452 2.435114 1.977296 35 H 8.051155 2.577817 4.533557 6.083585 5.787306 36 H 3.748382 6.101559 2.181019 3.367649 3.650547 37 H 2.409572 9.176751 7.628671 5.180604 5.083740 38 H 4.371181 10.867732 8.766484 7.112872 7.025172 39 H 6.721670 12.865268 10.424421 9.389950 9.291664 40 H 7.134289 11.659351 8.201111 9.013820 8.989858 41 H 4.953065 9.381405 5.927239 6.577714 6.589986 42 H 4.888588 6.214925 2.329399 3.293134 4.058865 43 H 3.913128 6.636841 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020314 0.000000 10 N 15.524319 14.281843 13.510649 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940913 15.439265 12 C 1.317630 2.204901 1.344114 6.787245 14.317783 13 C 3.585136 2.425478 1.438969 4.675072 12.100161 14 C 4.258154 3.348891 2.454910 3.765855 11.340364 15 C 4.257922 3.188210 2.854520 4.632708 12.028706 16 C 4.137484 3.714835 3.436531 5.573317 12.890403 17 C 4.755072 4.278881 4.389134 6.613777 13.684399 18 C 5.455489 4.463165 4.868739 6.853712 13.663341 19 C 5.522125 4.013403 4.463169 6.145715 12.893086 20 C 4.933896 3.323476 3.465962 5.035396 12.093562 21 C 5.697712 4.543496 3.748198 2.371040 9.902659 22 C 6.698342 5.793430 4.841200 1.339901 8.877942 23 C 8.460971 7.939849 6.815466 2.298285 7.751775 24 C 8.848854 7.973027 6.998014 1.333935 6.838069 25 C 10.268571 9.273354 8.358856 2.431347 5.370643 26 C 11.278240 10.444117 9.445890 3.705411 4.818492 27 C 12.592096 11.658897 10.709657 4.844331 3.498967 28 C 12.980662 11.829212 11.002579 5.044320 2.586962 29 C 12.120722 10.815099 10.091083 4.204590 3.500717 30 C 10.752884 9.498478 8.742658 2.823512 4.818594 31 C 14.382866 13.176735 12.383033 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864789 16.319022 33 H 2.146349 3.226702 2.126272 6.608449 14.054739 34 H 3.985876 4.118540 3.586463 5.779734 13.116570 35 H 6.248688 5.346471 5.866331 7.783435 14.346352 36 H 6.180526 4.671345 4.143475 2.546296 9.701379 37 H 9.195216 8.844831 7.665093 3.329981 7.685831 38 H 11.138353 10.512082 9.422677 4.060440 5.615744 39 H 13.397745 12.566309 11.566954 5.803697 3.480211 40 H 12.605582 11.151684 10.537383 4.841582 3.482304 41 H 10.143539 8.745237 8.097707 2.462340 5.634735 42 H 4.201943 2.490037 2.046606 4.752534 11.943407 43 H 4.000446 3.234308 2.078055 4.620982 11.884108 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248042 3.198607 1.545853 0.000000 15 C 3.980679 3.592078 2.540641 1.556500 0.000000 16 C 4.079623 3.709679 3.553073 2.555290 1.394158 17 C 4.482110 4.662139 4.680225 3.817508 2.385234 18 C 4.844910 5.426231 5.061013 4.342826 2.786690 19 C 4.733430 5.329191 4.408456 3.852410 2.428219 20 C 4.276054 4.462061 3.140034 2.574979 1.390541 21 C 5.591071 4.605177 2.499598 1.471799 2.422949 22 C 6.772681 5.508238 3.569795 2.556672 3.604887 23 C 8.793830 7.197698 5.618538 4.709741 5.822218 24 C 8.972152 7.615490 5.676491 4.774009 5.742960 25 C 10.327917 9.040839 6.996535 6.141263 7.016344 26 C 11.447909 10.017807 8.108773 7.268903 8.217823 27 C 12.705774 11.337860 9.343899 8.526351 9.411786 28 C 12.950603 11.765081 9.605058 8.810098 9.565660 29 C 11.978137 10.952360 8.692627 7.912041 8.561598 30 C 10.639395 9.582379 7.353467 6.541964 7.234274 31 C 14.320059 13.172528 10.977106 10.203318 10.918230 32 H 1.077297 3.125735 4.440907 5.197782 4.724346 33 H 3.142698 1.075940 2.841387 3.310858 3.996861 34 H 4.280664 3.495654 3.790261 2.785854 2.174474 35 H 5.600321 6.361676 6.130054 5.424299 3.867827 36 H 5.840745 5.198322 2.904269 2.186420 2.665305 37 H 9.633356 7.926175 6.525942 5.653247 6.782079 38 H 11.434807 9.860176 8.145863 7.311023 8.350745 39 H 13.580061 12.127131 10.219624 9.409451 10.338399 40 H 12.354873 11.483812 9.146783 8.406737 8.935255 41 H 9.921526 9.028705 6.722732 5.934717 6.504013 42 H 3.739127 3.331425 1.083243 2.175699 2.844887 43 H 4.120223 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365302 0.000000 21 C 3.547502 4.675427 4.972215 4.267803 2.988246 22 C 4.490476 5.660479 6.077440 5.482466 4.278968 23 C 6.425007 7.621319 8.215981 7.780272 6.638333 24 C 6.538235 7.625960 7.990104 7.385081 6.286140 25 C 7.842071 8.841947 9.087629 8.420179 7.399997 26 C 8.953557 9.990787 10.330752 9.733731 8.704084 27 C 10.177490 11.152487 11.402500 10.760289 9.787846 28 C 10.418480 11.292335 11.372643 10.634965 9.745440 29 C 9.486979 10.295895 10.261441 9.451617 8.605318 30 C 8.164809 9.030078 9.062657 8.272153 7.356795 31 C 11.776934 12.603315 12.623048 11.864935 11.028459 32 H 4.726006 4.843611 5.036864 5.002028 4.807880 33 H 4.037815 5.143535 6.065944 6.025687 5.069604 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946845 4.854605 4.842168 3.898858 2.685429 37 H 7.280769 8.484283 9.157293 8.791678 7.663708 38 H 8.990013 10.095529 10.572985 10.066084 8.992872 39 H 11.052516 12.051996 12.362552 11.763429 10.779381 40 H 9.905874 10.617355 10.443704 9.568379 8.814516 41 H 7.506197 8.302410 8.221546 7.356890 6.481803 42 H 4.061856 5.006590 5.091709 4.186043 2.942893 43 H 4.396331 5.620232 6.098942 5.468181 4.168440 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550643 1.467681 0.000000 26 C 6.005943 4.716986 3.012093 2.500059 1.397129 27 C 7.201790 5.971804 4.393496 3.765629 2.413434 28 C 7.395178 6.315485 5.203904 4.251144 2.783682 29 C 6.455446 5.537160 4.959650 3.745868 2.413962 30 C 5.092575 4.156677 3.787963 2.470975 1.398072 31 C 8.773633 7.727965 6.606567 5.679133 4.211694 32 H 6.500882 7.732942 9.813660 9.941024 11.273568 33 H 4.635369 5.296002 6.678935 7.273651 8.722781 34 H 3.876852 4.596235 6.235710 6.578183 7.945103 35 H 6.007705 7.073551 9.162061 8.905082 9.943352 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231318 2.933237 38 H 6.185414 4.828127 2.704236 2.736195 2.159334 39 H 8.133113 6.856771 5.044733 4.638771 3.393406 40 H 6.936314 6.178092 5.901975 4.611066 3.394607 41 H 4.464956 3.769812 4.060378 2.659517 2.142376 42 H 2.685539 3.869246 6.057972 5.875233 7.070114 43 H 2.815469 3.532843 5.242872 5.441823 6.763542 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428013 2.446599 3.707840 32 H 12.427272 13.666032 13.857763 12.839102 11.517023 33 H 9.586815 10.937131 11.481717 10.778540 9.407315 34 H 8.941299 10.219969 10.600916 9.782802 8.441408 35 H 11.182542 12.209880 12.128386 11.000797 9.855372 36 H 6.235422 7.305459 7.293827 6.205999 4.909333 37 H 2.874766 4.205059 5.250338 5.291338 4.305461 38 H 1.080171 2.124140 3.375693 3.865907 3.398812 39 H 2.141039 1.079827 2.151263 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266139 9.415797 9.528859 8.517116 7.231895 43 H 7.762928 9.016787 9.382277 8.580181 7.254606 31 32 33 34 35 31 C 0.000000 32 H 15.211248 0.000000 33 H 12.901336 4.154378 0.000000 34 H 11.985858 5.007185 3.573415 0.000000 35 H 13.336373 5.625359 7.022933 4.249140 0.000000 36 H 8.609976 6.650587 5.403068 4.510845 5.826380 37 H 6.580430 10.670688 7.302298 6.982992 10.088256 38 H 4.567047 12.447930 9.324257 8.848870 11.452028 39 H 2.665268 14.561054 11.660805 11.026857 13.170993 40 H 2.667109 13.162217 11.397432 10.301425 11.126113 41 H 4.583271 10.751588 8.963994 7.896551 9.000900 42 H 10.851879 4.578637 3.826868 4.526047 6.125448 43 H 10.758300 5.144903 2.779510 4.438185 7.174880 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586548 2.202231 0.000000 39 H 8.302560 4.645497 2.446385 0.000000 40 H 6.530061 6.312927 4.945856 4.291917 0.000000 41 H 4.103238 4.787357 4.288244 4.944224 2.472482 42 H 2.671338 7.027071 8.432048 10.343458 8.858569 43 H 3.373227 6.062525 7.711398 9.831952 9.115241 41 42 43 41 H 0.000000 42 H 6.499025 0.000000 43 H 6.746282 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355082 0.0584401 0.0556475 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1997482859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1645540455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.chk" B after Tr= -0.000039 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3025. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2286 1557. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3025. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2649 2440. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 -0.000000211 -0.000000562 2 9 -0.000001874 0.000002496 0.000000692 3 9 0.000000684 -0.000000034 0.000000251 4 8 -0.000001531 0.000000074 -0.000000560 5 1 -0.000001601 0.000000608 -0.000000299 6 7 -0.000002455 -0.000000309 -0.000001158 7 7 -0.000001036 -0.000000508 -0.000000690 8 7 -0.000001288 -0.000000642 -0.000000907 9 7 0.000000679 -0.000000238 0.000000038 10 7 0.000003718 -0.000000703 0.000001126 11 6 -0.000001742 -0.000000290 -0.000000882 12 6 -0.000002146 -0.000000496 -0.000001136 13 6 -0.000000691 -0.000000776 -0.000000740 14 6 -0.000000734 -0.000000060 -0.000000286 15 6 -0.000000659 0.000000742 0.000000087 16 6 -0.000001272 0.000001308 0.000000264 17 6 -0.000001206 0.000001832 0.000000623 18 6 -0.000000456 0.000001961 0.000000918 19 6 0.000000262 0.000001205 0.000000882 20 6 0.000000106 0.000000669 0.000000437 21 6 -0.000000005 -0.000000142 -0.000000082 22 6 -0.000000031 -0.000000169 -0.000000162 23 6 -0.000000354 -0.000000382 -0.000000325 24 6 0.000000488 -0.000000339 0.000000034 25 6 0.000001175 -0.000000421 0.000000235 26 6 0.000001027 -0.000000576 0.000000144 27 6 0.000001676 -0.000000519 0.000000344 28 6 0.000002484 -0.000000546 0.000000732 29 6 0.000002633 -0.000000525 0.000000894 30 6 0.000001983 -0.000000342 0.000000609 31 6 0.000003248 -0.000000749 0.000000667 32 1 -0.000001763 -0.000000162 -0.000000807 33 1 -0.000002490 -0.000000562 -0.000001336 34 1 -0.000001901 0.000001315 -0.000000006 35 1 -0.000000421 0.000002438 0.000001241 36 1 0.000000625 -0.000000203 0.000000144 37 1 -0.000000648 -0.000000422 -0.000000459 38 1 0.000000425 -0.000000615 -0.000000190 39 1 0.000001590 -0.000000728 0.000000187 40 1 0.000003285 -0.000000444 0.000001056 41 1 0.000002103 -0.000000286 0.000000663 42 1 -0.000000079 -0.000000998 -0.000000607 43 1 -0.000000857 -0.000001250 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003718 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000025 Search for a local minimum. Step number 133 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -4.55D-12 DEPred=-1.87D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.19416476D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 0.00000 0.00000 0.00000 0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 -0.00000 -0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 -0.00000 0.00000 -0.00000 -0.00000 1.82356 R6 2.66077 -0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 -0.00000 -0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 -0.00000 -0.00000 2.48885 R11 2.54001 -0.00000 0.00000 0.00000 0.00000 2.54001 R12 2.71926 -0.00000 0.00000 -0.00000 -0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 0.00000 0.00000 0.00000 0.00000 2.19010 R16 2.03580 0.00000 0.00000 -0.00000 -0.00000 2.03580 R17 2.03323 -0.00000 0.00000 -0.00000 -0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R20 2.05600 -0.00000 0.00000 -0.00000 -0.00000 2.05600 R21 2.94136 0.00000 0.00000 0.00000 0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 -0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 -0.00000 0.00000 -0.00000 -0.00000 2.03948 R27 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 -0.00000 -0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 0.00000 0.00000 0.00000 0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 -0.00000 0.00000 -0.00000 -0.00000 2.64066 R41 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 R42 2.64215 -0.00000 0.00000 -0.00000 -0.00000 2.64215 R43 2.69855 -0.00000 0.00000 -0.00000 -0.00000 2.69855 R44 2.61022 -0.00000 0.00000 -0.00000 -0.00000 2.61022 R45 2.04091 -0.00000 0.00000 -0.00000 -0.00000 2.04091 R46 2.04028 0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 0.00000 0.00000 1.78881 A4 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A5 1.91581 0.00000 0.00000 -0.00000 -0.00000 1.91581 A6 2.10674 -0.00000 0.00000 -0.00000 -0.00000 2.10674 A7 2.25377 -0.00000 0.00000 0.00000 0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 -0.00000 0.00000 -0.00000 -0.00000 2.01047 A10 2.15084 0.00000 0.00000 0.00000 0.00000 2.15084 A11 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A13 2.21950 -0.00000 0.00000 0.00000 0.00000 2.21950 A14 2.13912 0.00000 0.00000 -0.00000 -0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 0.00000 0.00000 1.91750 A18 1.92786 0.00000 0.00000 -0.00000 -0.00000 1.92786 A19 1.88791 -0.00000 0.00000 0.00000 0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 -0.00000 0.00000 -0.00000 -0.00000 1.95727 A24 1.91912 -0.00000 0.00000 -0.00000 -0.00000 1.91911 A25 1.95182 0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85434 0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A28 2.12395 -0.00000 0.00000 0.00000 0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06633 -0.00000 0.00000 0.00000 0.00000 2.06634 A31 2.13922 0.00000 0.00000 -0.00000 -0.00000 2.13922 A32 2.07600 -0.00000 0.00000 0.00000 0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 0.00000 0.00000 0.00000 0.00000 2.08894 A35 2.13100 -0.00000 0.00000 -0.00000 -0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 0.00000 0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 -0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 0.00000 0.00000 -0.00000 -0.00000 2.04280 A45 2.01372 0.00000 0.00000 0.00000 0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 -0.00000 0.00000 -0.00000 -0.00000 2.19320 A48 2.12058 0.00000 0.00000 0.00000 0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 -0.00000 -0.00000 2.07902 A57 2.08319 -0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A66 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 -0.00000 0.00000 -0.00000 -0.00000 2.07917 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D1 -0.00556 -0.00000 0.00000 -0.00000 -0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D4 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76940 -0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 -0.00000 0.00000 -0.00000 -0.00000 0.00329 D9 3.13700 -0.00000 0.00000 0.00000 0.00000 3.13700 D10 -0.01148 -0.00000 0.00000 -0.00000 -0.00000 -0.01148 D11 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D12 -0.01290 -0.00000 0.00000 -0.00000 -0.00000 -0.01290 D13 -3.03988 -0.00000 0.00000 -0.00000 -0.00000 -3.03988 D14 0.00594 0.00000 0.00000 0.00000 0.00000 0.00595 D15 -3.12791 0.00000 0.00000 0.00000 0.00000 -3.12791 D16 0.01615 0.00000 0.00000 0.00000 0.00000 0.01615 D17 -3.12833 0.00000 0.00000 0.00000 0.00000 -3.12833 D18 3.03064 0.00000 0.00000 0.00000 0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44238 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 0.00000 0.00000 2.93091 D25 0.83841 0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 0.00000 0.00000 -0.00000 -0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 -0.00000 -0.00000 -0.88957 D32 -2.94524 -0.00000 0.00000 -0.00000 -0.00000 -2.94524 D33 -2.99321 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 -0.00000 -0.00000 1.18853 D35 -0.86714 -0.00000 0.00000 -0.00000 -0.00000 -0.86714 D36 -0.88893 0.00000 0.00000 -0.00000 -0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 -0.00000 -0.00000 -2.99037 D38 1.23714 -0.00000 0.00000 -0.00000 -0.00000 1.23714 D39 -0.06838 0.00000 0.00000 -0.00000 -0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 -0.00000 -0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02775 D47 -1.94978 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D49 2.23934 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 0.00000 0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 0.00000 0.00000 0.00000 0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 -0.00000 -0.00000 3.05087 D55 0.04207 -0.00000 0.00000 -0.00000 -0.00000 0.04207 D56 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D57 -3.01366 0.00000 0.00000 -0.00000 -0.00000 -3.01366 D58 0.08010 -0.00000 0.00000 -0.00000 -0.00000 0.08010 D59 3.13629 -0.00000 0.00000 0.00000 0.00000 3.13629 D60 -0.05414 0.00000 0.00000 0.00000 0.00000 -0.05414 D61 0.05446 0.00000 0.00000 0.00000 0.00000 0.05446 D62 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 -0.00000 -0.00000 -3.10134 D64 0.08642 0.00000 0.00000 -0.00000 -0.00000 0.08641 D65 0.08982 -0.00000 0.00000 -0.00000 -0.00000 0.08982 D66 -3.00561 -0.00000 0.00000 -0.00000 -0.00000 -3.00561 D67 -0.03928 -0.00000 0.00000 0.00000 0.00000 -0.03927 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 -0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 0.00000 0.00000 0.00000 0.00000 -0.04527 D71 0.08775 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 0.00000 0.00000 -0.00000 -0.00000 -3.11315 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08657 0.00000 0.00000 0.00003 0.00003 -3.08653 D80 0.05607 0.00000 0.00000 0.00003 0.00003 0.05611 D81 0.06562 0.00000 0.00000 0.00003 0.00003 0.06566 D82 -3.07492 0.00000 0.00000 0.00003 0.00003 -3.07489 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13632 -0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 -0.00000 0.00000 -0.00000 -0.00000 -0.00394 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.979799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342315 7.762459 2 9 0 -0.198564 7.362743 1.421520 3 9 0 2.998687 10.100563 4.847679 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817864 5.707475 5.021251 6 7 0 4.873588 6.227600 1.527510 7 7 0 4.819748 8.234201 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715301 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921958 7.579991 1.423053 12 6 0 4.727332 6.046985 2.824482 13 6 0 4.442726 7.513023 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345455 3.241153 17 6 0 0.552533 8.055219 2.301455 18 6 0 0.533896 9.447130 2.278533 19 6 0 1.343419 10.150885 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235038 7.103525 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080143 6.438972 12.146534 27 6 0 0.716226 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742725 9.176968 12.534290 30 6 0 1.106062 8.695202 11.291796 31 6 0 0.168952 8.774645 14.878381 32 1 0 5.042444 8.095788 0.484968 33 1 0 4.637785 5.109141 3.344172 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156512 9.934271 1.596494 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212597 5.375374 12.012429 39 1 0 0.565080 6.224202 14.213569 40 1 0 0.609997 10.237113 12.692028 41 1 0 1.260092 9.375414 10.467615 42 1 0 4.721545 8.543483 5.030350 43 1 0 5.030334 6.848485 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796602 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308881 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648354 4.716749 4.190186 4.250629 10 N 9.321452 14.613874 11.547617 11.682371 11.604959 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253506 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036909 2.343036 3.624140 2.777663 2.478676 17 C 6.325406 1.348316 4.080485 4.160329 3.809233 18 C 7.057928 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846099 2.389759 2.693052 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406931 6.564645 4.410237 4.357928 24 C 2.556950 8.548086 6.033689 4.880513 4.865577 25 C 3.983416 9.773869 7.039624 6.336657 6.296867 26 C 4.664210 10.840404 8.388167 7.274276 7.200623 27 C 6.039632 12.015753 9.403311 8.611847 8.530069 28 C 6.743860 12.227415 9.261406 9.103684 9.038990 29 C 6.300773 11.299163 8.063894 8.381267 8.345002 30 C 4.997100 10.044892 6.861758 7.002002 6.982328 31 C 8.165961 13.535717 10.506210 10.526637 10.454159 32 H 8.272191 5.374258 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747760 2.553789 4.517452 2.435113 1.977297 35 H 8.051160 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409572 9.176759 7.628671 5.180605 5.083742 38 H 4.371181 10.867767 8.766481 7.112872 7.025184 39 H 6.721670 12.865300 10.424419 9.389950 9.291672 40 H 7.134289 11.659337 8.201116 9.013819 8.989849 41 H 4.953064 9.381383 5.927245 6.577712 6.589974 42 H 4.888586 6.214923 2.329399 3.293134 4.058865 43 H 3.913123 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020312 0.000000 10 N 15.524318 14.281843 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854519 4.632710 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890408 17 C 4.755071 4.278880 4.389133 6.613782 13.684408 18 C 5.455487 4.463163 4.868738 6.853717 13.663351 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698342 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939848 6.815463 2.298285 7.751774 24 C 8.848853 7.973026 6.998012 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445881 3.705410 4.818491 27 C 12.592091 11.658891 10.709649 4.844331 3.498967 28 C 12.980661 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815105 10.091088 4.204591 3.500716 30 C 10.752888 9.498485 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985874 4.118539 3.586461 5.779736 13.116574 35 H 6.248686 5.346469 5.866328 7.783441 14.346365 36 H 6.180527 4.671346 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665090 3.329981 7.685828 38 H 11.138342 10.512068 9.422661 4.060439 5.615744 39 H 13.397736 12.566299 11.566942 5.803697 3.480211 40 H 12.605589 11.151694 10.537393 4.841583 3.482304 41 H 10.143547 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943406 43 H 4.000447 3.234308 2.078055 4.620979 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793829 7.197694 5.618534 4.709741 5.822221 24 C 8.972152 7.615488 5.676488 4.774008 5.742962 25 C 10.327917 9.040836 6.996532 6.141263 7.016347 26 C 11.447904 10.017799 8.108762 7.268902 8.217831 27 C 12.705769 11.337853 9.343889 8.526350 9.411793 28 C 12.950603 11.765079 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353474 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904269 2.186420 2.665305 37 H 9.633355 7.926172 6.525939 5.653247 6.782082 38 H 11.434797 9.860162 8.145844 7.311020 8.350756 39 H 13.580053 12.127120 10.219610 9.409450 10.338409 40 H 12.354882 11.483819 9.146794 8.406739 8.935251 41 H 9.921537 9.028714 6.722748 5.934720 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490479 5.660483 6.077443 5.482469 4.278970 23 C 6.425012 7.621326 8.215988 7.780277 6.638336 24 C 6.538240 7.625966 7.990111 7.385086 6.286143 25 C 7.842077 8.841954 9.087638 8.420186 7.400001 26 C 8.953571 9.990806 10.330772 9.733744 8.704091 27 C 10.177503 11.152505 11.402519 10.760303 9.787853 28 C 10.418486 11.292344 11.372653 10.634973 9.745444 29 C 9.486976 10.295892 10.261440 9.451618 8.605319 30 C 8.164805 9.030073 9.062654 8.272152 7.356796 31 C 11.776940 12.603324 12.623058 11.864943 11.028463 32 H 4.726007 4.843611 5.036865 5.002030 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280774 8.484290 9.157300 8.791684 7.663711 38 H 8.990034 10.095557 10.573012 10.066102 8.992881 39 H 11.052534 12.052022 12.362578 11.763447 10.779390 40 H 9.905865 10.617343 10.443695 9.568375 8.814515 41 H 7.506183 8.302393 8.221531 7.356880 6.481798 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813659 9.941024 11.273569 33 H 4.635368 5.296000 6.678930 7.273647 8.722778 34 H 3.876853 4.596236 6.235715 6.578187 7.945107 35 H 6.007707 7.073556 9.162069 8.905091 9.943363 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185411 4.828126 2.704237 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869245 6.057969 5.875231 7.070112 43 H 2.815468 3.532841 5.242866 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427268 13.666029 13.857764 12.839108 11.517028 33 H 9.586805 10.937122 11.481713 10.778542 9.407318 34 H 8.941313 10.219982 10.600920 9.782798 8.441403 35 H 11.182566 12.209903 12.128399 11.000796 9.855368 36 H 6.235420 7.305458 7.293828 6.206002 4.909336 37 H 2.874765 4.205058 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415786 9.528858 8.517125 7.231905 43 H 7.762910 9.016771 9.382273 8.580188 7.254615 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985862 5.007185 3.573411 0.000000 35 H 13.336385 5.625358 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403067 4.510845 5.826381 37 H 6.580428 10.670687 7.302294 6.982997 10.088265 38 H 4.567047 12.447922 9.324241 8.848891 11.452062 39 H 2.665268 14.561047 11.660792 11.026875 13.171024 40 H 2.667109 13.162226 11.397438 10.301414 11.126101 41 H 4.583271 10.751598 8.964002 7.896537 9.000882 42 H 10.851878 4.578636 3.826868 4.526046 6.125447 43 H 10.758295 5.144903 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202234 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671339 7.027068 8.432026 10.343441 8.858585 43 H 3.373228 6.062520 7.711370 9.831929 9.115256 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746303 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996524384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644581974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2906 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000918 -0.000000201 -0.000000496 2 9 -0.000001874 0.000002488 0.000000685 3 9 0.000000721 -0.000000031 0.000000291 4 8 -0.000001486 0.000000078 -0.000000571 5 1 -0.000001650 0.000000596 -0.000000319 6 7 -0.000002458 -0.000000307 -0.000001217 7 7 -0.000000881 -0.000000489 -0.000000669 8 7 -0.000001385 -0.000000628 -0.000000964 9 7 0.000000676 -0.000000263 0.000000097 10 7 0.000003742 -0.000000726 0.000001067 11 6 -0.000001850 -0.000000308 -0.000000863 12 6 -0.000002045 -0.000000484 -0.000001076 13 6 -0.000000748 -0.000000779 -0.000000729 14 6 -0.000000764 -0.000000021 -0.000000276 15 6 -0.000000607 0.000000625 0.000000155 16 6 -0.000001288 0.000001302 0.000000224 17 6 -0.000001191 0.000001905 0.000000648 18 6 -0.000000482 0.000001855 0.000000903 19 6 0.000000183 0.000001355 0.000000797 20 6 0.000000141 0.000000623 0.000000476 21 6 0.000000010 -0.000000131 -0.000000137 22 6 -0.000000066 -0.000000233 -0.000000115 23 6 -0.000000385 -0.000000377 -0.000000380 24 6 0.000000510 -0.000000296 0.000000032 25 6 0.000001188 -0.000000415 0.000000206 26 6 0.000001036 -0.000000570 0.000000100 27 6 0.000001694 -0.000000620 0.000000303 28 6 0.000002513 -0.000000592 0.000000660 29 6 0.000002655 -0.000000465 0.000000804 30 6 0.000001998 -0.000000381 0.000000561 31 6 0.000003158 -0.000000645 0.000000931 32 1 -0.000001767 -0.000000166 -0.000000809 33 1 -0.000002490 -0.000000575 -0.000001335 34 1 -0.000001912 0.000001300 -0.000000008 35 1 -0.000000416 0.000002443 0.000001251 36 1 0.000000618 -0.000000179 0.000000159 37 1 -0.000000640 -0.000000400 -0.000000479 38 1 0.000000411 -0.000000607 -0.000000188 39 1 0.000001580 -0.000000739 0.000000211 40 1 0.000003284 -0.000000413 0.000001071 41 1 0.000002107 -0.000000289 0.000000681 42 1 -0.000000069 -0.000000979 -0.000000603 43 1 -0.000000854 -0.000001259 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003742 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000018 Search for a local minimum. Step number 134 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -8.41D-11 DEPred=-2.98D-12 R= 2.82D+01 Trust test= 2.82D+01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00110 0.00351 0.00549 0.00620 0.00927 Eigenvalues --- 0.01177 0.01333 0.01518 0.01624 0.01843 Eigenvalues --- 0.01871 0.01908 0.01981 0.02097 0.02118 Eigenvalues --- 0.02129 0.02146 0.02183 0.02189 0.02211 Eigenvalues --- 0.02226 0.02232 0.02254 0.02258 0.02294 Eigenvalues --- 0.02354 0.02449 0.02488 0.02504 0.02551 Eigenvalues --- 0.02747 0.03735 0.04861 0.05444 0.05512 Eigenvalues --- 0.05905 0.06391 0.06562 0.07301 0.07406 Eigenvalues --- 0.07929 0.08351 0.09104 0.11735 0.12729 Eigenvalues --- 0.14157 0.15734 0.15857 0.15979 0.15994 Eigenvalues --- 0.16004 0.16008 0.16028 0.16056 0.16106 Eigenvalues --- 0.16128 0.16901 0.20164 0.21905 0.22197 Eigenvalues --- 0.22950 0.22982 0.23456 0.23644 0.23787 Eigenvalues --- 0.23969 0.24300 0.24572 0.24913 0.25000 Eigenvalues --- 0.25108 0.25614 0.25889 0.26391 0.27136 Eigenvalues --- 0.28529 0.29809 0.33045 0.33851 0.34713 Eigenvalues --- 0.34927 0.35481 0.35553 0.35781 0.35871 Eigenvalues --- 0.35884 0.35919 0.35960 0.36142 0.36339 Eigenvalues --- 0.36419 0.36529 0.36648 0.38252 0.40732 Eigenvalues --- 0.41477 0.41494 0.42293 0.42952 0.43263 Eigenvalues --- 0.43892 0.45100 0.45917 0.46334 0.46414 Eigenvalues --- 0.46976 0.47186 0.47453 0.48024 0.49592 Eigenvalues --- 0.50868 0.52305 0.52515 0.53069 0.53547 Eigenvalues --- 0.54284 0.54791 0.55433 0.57025 0.57619 Eigenvalues --- 0.60681 0.66878 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.21309682D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09596530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 -0.00000 0.00000 -0.00000 -0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 0.00000 0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 -0.00000 -0.00000 2.66077 R7 2.56489 0.00000 0.00000 -0.00000 -0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 -0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 -0.00000 0.00000 -0.00000 -0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 -0.00000 0.00000 -0.00000 -0.00000 2.63458 R24 2.62774 -0.00000 0.00000 0.00000 0.00000 2.62774 R25 2.61317 -0.00000 0.00000 -0.00000 -0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 -0.00000 -0.00000 2.63092 R28 2.61431 0.00000 0.00000 0.00000 0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R31 2.60319 -0.00000 0.00000 -0.00000 -0.00000 2.60319 R32 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 -0.00000 -0.00000 2.04028 A1 1.55289 -0.00000 0.00000 0.00000 0.00000 1.55289 A2 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 -0.00000 -0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 -0.00000 -0.00000 1.92167 A21 1.83161 -0.00000 0.00000 0.00000 0.00000 1.83161 A22 1.95152 -0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 0.00000 0.00000 -0.00000 -0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06633 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 -0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 0.00000 0.00000 0.00000 0.00000 2.08330 A37 2.05710 0.00000 0.00000 -0.00000 -0.00000 2.05710 A38 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A39 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 -0.00000 -0.00000 2.08878 A42 2.15639 0.00000 0.00000 0.00000 0.00000 2.15639 A43 2.22661 0.00000 0.00000 0.00000 0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 0.00000 0.00000 1.95247 A50 2.10040 0.00000 0.00000 -0.00000 -0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 0.00000 0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 0.00000 0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 0.00000 0.00000 0.00000 0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 -0.00000 0.00000 0.00000 0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 0.00000 0.00000 -0.76941 D7 1.31144 0.00000 0.00000 0.00000 0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 -0.00000 -0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 -0.00000 -0.00000 0.83841 D26 0.00795 -0.00000 0.00000 -0.00000 -0.00000 0.00795 D27 -3.08139 -0.00000 0.00000 -0.00000 -0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 -0.00000 -0.00000 -3.12271 D41 1.95896 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 -0.00000 -0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02775 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 -0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 -0.00000 -0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 -0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08641 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 0.00000 0.00000 3.05381 D69 3.04715 0.00000 0.00000 0.00000 0.00000 3.04715 D70 -0.04527 -0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 -0.00000 -0.00000 0.08774 D72 -3.11315 -0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D77 -3.13231 -0.00000 0.00000 -0.00000 -0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 -0.00000 -0.00000 -3.08653 D80 0.05611 0.00000 0.00000 -0.00000 -0.00000 0.05610 D81 0.06566 0.00000 0.00000 -0.00000 -0.00000 0.06566 D82 -3.07489 0.00000 0.00000 -0.00000 -0.00000 -3.07489 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 -0.00000 -0.00000 0.00790 D85 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 -0.00000 -0.00000 -3.13474 D87 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D90 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D94 -0.00394 0.00000 0.00000 0.00000 0.00000 -0.00394 D95 -0.00097 -0.00000 0.00000 0.00000 0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 0.00000 0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 0.00000 0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 -0.00000 -0.00000 -3.14046 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.650167D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7668 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6787 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3483 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3758 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.408 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3176 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.317 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3441 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3399 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3339 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1589 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5459 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.088 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5565 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4718 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3942 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3922 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3834 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0859 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3653 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3775 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4023 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0774 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4677 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0802 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3813 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.974 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2275 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4913 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2732 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.768 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7073 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1315 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1488 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1914 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2343 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5728 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2687 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1683 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5628 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6137 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6368 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8646 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4584 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.169 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1034 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9437 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8139 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1435 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9572 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8309 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.2462 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8953 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6935 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2285 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3923 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.568 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9462 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1565 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6874 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0973 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.364 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.8633 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7168 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.1014 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.7132 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6784 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5522 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5755 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.044 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3775 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7629 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6611 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5004 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8684 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.344 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7864 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2442 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3416 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4117 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5234 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1188 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3578 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5258 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7667 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.7069 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6699 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3231 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0069 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2419 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8383 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9197 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6273 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9696 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4031 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5771 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1276 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2952 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0092 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9812 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3184 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5398 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1001 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7388 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2495 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0838 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.1398 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1885 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7368 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6578 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5171 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7394 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.1725 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3407 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2159 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9252 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2401 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.6428 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.5226 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7132 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.0466 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9377 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3115 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9286 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0375 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4558 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5506 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3844 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8415 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.435 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.9687 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.75 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4986 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0977 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.6836 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9322 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3358 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.8828 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9179 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.918 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2399 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7602 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.5689 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.431 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.8626 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4771 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.7138 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.9465 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3052 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.0345 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8143 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3699 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6425 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.802 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.4104 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.67 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.6701 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5895 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6964 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1019 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1204 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6779 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6938 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.9512 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1461 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.2088 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2503 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9703 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5888 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5936 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.0274 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.3706 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6235 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9784 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1373 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5625 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4682 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.043 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.8453 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2146 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.762 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.1781 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8161 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4526 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1239 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6075 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8266 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0912 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1148 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9674 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0393 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9628 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6975 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.226 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0556 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9638 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8681 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1125 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0646 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9786 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9549 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.002 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0213 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9382 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9353 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.234302 5.342315 7.762459 2 9 0 -0.198564 7.362743 1.421520 3 9 0 2.998687 10.100563 4.847679 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817864 5.707475 5.021251 6 7 0 4.873588 6.227600 1.527510 7 7 0 4.819748 8.234201 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715301 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921958 7.579991 1.423053 12 6 0 4.727332 6.046985 2.824482 13 6 0 4.442726 7.513023 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345455 3.241153 17 6 0 0.552533 8.055219 2.301455 18 6 0 0.533896 9.447130 2.278533 19 6 0 1.343419 10.150885 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235038 7.103525 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080143 6.438972 12.146534 27 6 0 0.716226 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742725 9.176968 12.534290 30 6 0 1.106062 8.695202 11.291796 31 6 0 0.168952 8.774645 14.878381 32 1 0 5.042444 8.095788 0.484968 33 1 0 4.637785 5.109141 3.344172 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156512 9.934271 1.596494 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212597 5.375374 12.012429 39 1 0 0.565080 6.224202 14.213569 40 1 0 0.609997 10.237113 12.692028 41 1 0 1.260092 9.375414 10.467615 42 1 0 4.721545 8.543483 5.030350 43 1 0 5.030334 6.848485 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796602 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308881 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648354 4.716749 4.190186 4.250629 10 N 9.321452 14.613874 11.547617 11.682371 11.604959 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253506 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036909 2.343036 3.624140 2.777663 2.478676 17 C 6.325406 1.348316 4.080485 4.160329 3.809233 18 C 7.057928 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846099 2.389759 2.693052 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406931 6.564645 4.410237 4.357928 24 C 2.556950 8.548086 6.033689 4.880513 4.865577 25 C 3.983416 9.773869 7.039624 6.336657 6.296867 26 C 4.664210 10.840404 8.388167 7.274276 7.200623 27 C 6.039632 12.015753 9.403311 8.611847 8.530069 28 C 6.743860 12.227415 9.261406 9.103684 9.038990 29 C 6.300773 11.299163 8.063894 8.381267 8.345002 30 C 4.997100 10.044892 6.861758 7.002002 6.982328 31 C 8.165961 13.535717 10.506210 10.526637 10.454159 32 H 8.272191 5.374258 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747760 2.553789 4.517452 2.435113 1.977297 35 H 8.051160 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409572 9.176759 7.628671 5.180605 5.083742 38 H 4.371181 10.867767 8.766481 7.112872 7.025184 39 H 6.721670 12.865300 10.424419 9.389950 9.291672 40 H 7.134289 11.659337 8.201116 9.013819 8.989849 41 H 4.953064 9.381383 5.927245 6.577712 6.589974 42 H 4.888586 6.214923 2.329399 3.293134 4.058865 43 H 3.913123 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020312 0.000000 10 N 15.524318 14.281843 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854519 4.632710 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890408 17 C 4.755071 4.278880 4.389133 6.613782 13.684408 18 C 5.455487 4.463163 4.868738 6.853717 13.663351 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698342 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939848 6.815463 2.298285 7.751774 24 C 8.848853 7.973026 6.998012 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445881 3.705410 4.818491 27 C 12.592091 11.658891 10.709649 4.844331 3.498967 28 C 12.980661 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815105 10.091088 4.204591 3.500716 30 C 10.752888 9.498485 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985874 4.118539 3.586461 5.779736 13.116574 35 H 6.248686 5.346469 5.866328 7.783441 14.346365 36 H 6.180527 4.671346 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665090 3.329981 7.685828 38 H 11.138342 10.512068 9.422661 4.060439 5.615744 39 H 13.397736 12.566299 11.566942 5.803697 3.480211 40 H 12.605589 11.151694 10.537393 4.841583 3.482304 41 H 10.143547 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943406 43 H 4.000447 3.234308 2.078055 4.620979 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793829 7.197694 5.618534 4.709741 5.822221 24 C 8.972152 7.615488 5.676488 4.774008 5.742962 25 C 10.327917 9.040836 6.996532 6.141263 7.016347 26 C 11.447904 10.017799 8.108762 7.268902 8.217831 27 C 12.705769 11.337853 9.343889 8.526350 9.411793 28 C 12.950603 11.765079 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353474 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904269 2.186420 2.665305 37 H 9.633355 7.926172 6.525939 5.653247 6.782082 38 H 11.434797 9.860162 8.145844 7.311020 8.350756 39 H 13.580053 12.127120 10.219610 9.409450 10.338409 40 H 12.354882 11.483819 9.146794 8.406739 8.935251 41 H 9.921537 9.028714 6.722748 5.934720 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490479 5.660483 6.077443 5.482469 4.278970 23 C 6.425012 7.621326 8.215988 7.780277 6.638336 24 C 6.538240 7.625966 7.990111 7.385086 6.286143 25 C 7.842077 8.841954 9.087638 8.420186 7.400001 26 C 8.953571 9.990806 10.330772 9.733744 8.704091 27 C 10.177503 11.152505 11.402519 10.760303 9.787853 28 C 10.418486 11.292344 11.372653 10.634973 9.745444 29 C 9.486976 10.295892 10.261440 9.451618 8.605319 30 C 8.164805 9.030073 9.062654 8.272152 7.356796 31 C 11.776940 12.603324 12.623058 11.864943 11.028463 32 H 4.726007 4.843611 5.036865 5.002030 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280774 8.484290 9.157300 8.791684 7.663711 38 H 8.990034 10.095557 10.573012 10.066102 8.992881 39 H 11.052534 12.052022 12.362578 11.763447 10.779390 40 H 9.905865 10.617343 10.443695 9.568375 8.814515 41 H 7.506183 8.302393 8.221531 7.356880 6.481798 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813659 9.941024 11.273569 33 H 4.635368 5.296000 6.678930 7.273647 8.722778 34 H 3.876853 4.596236 6.235715 6.578187 7.945107 35 H 6.007707 7.073556 9.162069 8.905091 9.943363 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185411 4.828126 2.704237 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869245 6.057969 5.875231 7.070112 43 H 2.815468 3.532841 5.242866 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427268 13.666029 13.857764 12.839108 11.517028 33 H 9.586805 10.937122 11.481713 10.778542 9.407318 34 H 8.941313 10.219982 10.600920 9.782798 8.441403 35 H 11.182566 12.209903 12.128399 11.000796 9.855368 36 H 6.235420 7.305458 7.293828 6.206002 4.909336 37 H 2.874765 4.205058 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415786 9.528858 8.517125 7.231905 43 H 7.762910 9.016771 9.382273 8.580188 7.254615 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985862 5.007185 3.573411 0.000000 35 H 13.336385 5.625358 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403067 4.510845 5.826381 37 H 6.580428 10.670687 7.302294 6.982997 10.088265 38 H 4.567047 12.447922 9.324241 8.848891 11.452062 39 H 2.665268 14.561047 11.660792 11.026875 13.171024 40 H 2.667109 13.162226 11.397438 10.301414 11.126101 41 H 4.583271 10.751598 8.964002 7.896537 9.000882 42 H 10.851878 4.578636 3.826868 4.526046 6.125447 43 H 10.758295 5.144903 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202234 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671339 7.027068 8.432026 10.343441 8.858585 43 H 3.373228 6.062520 7.711370 9.831929 9.115256 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746303 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.33769 -24.89418 -24.88927 -19.36087 -14.57504 Alpha occ. eigenvalues -- -14.52056 -14.50858 -14.49249 -14.47569 -10.42154 Alpha occ. eigenvalues -- -10.41136 -10.39166 -10.39125 -10.38988 -10.38246 Alpha occ. eigenvalues -- -10.37985 -10.37692 -10.37217 -10.36732 -10.36257 Alpha occ. eigenvalues -- -10.35654 -10.35440 -10.34451 -10.34356 -10.34267 Alpha occ. eigenvalues -- -10.33973 -10.33501 -10.32183 -10.31160 -10.28226 Alpha occ. eigenvalues -- -8.12393 -6.06035 -6.05683 -6.05518 -1.25403 Alpha occ. eigenvalues -- -1.24248 -1.12027 -1.10593 -1.03575 -0.94808 Alpha occ. eigenvalues -- -0.94166 -0.91701 -0.89594 -0.87836 -0.86909 Alpha occ. eigenvalues -- -0.86540 -0.83419 -0.80117 -0.79994 -0.77119 Alpha occ. eigenvalues -- -0.76101 -0.74580 -0.69557 -0.68596 -0.65884 Alpha occ. eigenvalues -- -0.65561 -0.63924 -0.62993 -0.62632 -0.61620 Alpha occ. eigenvalues -- -0.60307 -0.59040 -0.57284 -0.56838 -0.55255 Alpha occ. eigenvalues -- -0.54388 -0.53748 -0.52508 -0.51541 -0.51455 Alpha occ. eigenvalues -- -0.49898 -0.49040 -0.48400 -0.47989 -0.47650 Alpha occ. eigenvalues -- -0.47623 -0.46322 -0.46111 -0.45532 -0.45229 Alpha occ. eigenvalues -- -0.44510 -0.44115 -0.43651 -0.43196 -0.42949 Alpha occ. eigenvalues -- -0.42592 -0.40712 -0.40450 -0.39246 -0.39095 Alpha occ. eigenvalues -- -0.38914 -0.38353 -0.37522 -0.36405 -0.35894 Alpha occ. eigenvalues -- -0.35326 -0.34329 -0.34145 -0.33187 -0.32932 Alpha occ. eigenvalues -- -0.31009 -0.30271 -0.29415 -0.28565 -0.27331 Alpha occ. eigenvalues -- -0.26669 -0.24526 -0.19481 Alpha virt. eigenvalues -- -0.15326 -0.06978 -0.02006 -0.00986 0.00719 Alpha virt. eigenvalues -- 0.01269 0.01602 0.02233 0.03779 0.04127 Alpha virt. eigenvalues -- 0.06029 0.07180 0.09081 0.10740 0.10958 Alpha virt. eigenvalues -- 0.11549 0.12487 0.13455 0.14490 0.14837 Alpha virt. eigenvalues -- 0.15603 0.15940 0.16473 0.17436 0.17640 Alpha virt. eigenvalues -- 0.18237 0.18351 0.18436 0.19025 0.19982 Alpha virt. eigenvalues -- 0.20524 0.21248 0.21425 0.22733 0.22976 Alpha virt. eigenvalues -- 0.23757 0.24861 0.25418 0.26487 0.27796 Alpha virt. eigenvalues -- 0.28119 0.29396 0.30174 0.30842 0.31300 Alpha virt. eigenvalues -- 0.32919 0.33319 0.35110 0.35292 0.35877 Alpha virt. eigenvalues -- 0.36883 0.37930 0.39306 0.40595 0.40924 Alpha virt. eigenvalues -- 0.42104 0.43996 0.45268 0.45746 0.47143 Alpha virt. eigenvalues -- 0.48007 0.49029 0.49739 0.49904 0.50578 Alpha virt. eigenvalues -- 0.50820 0.51998 0.52621 0.53583 0.53663 Alpha virt. eigenvalues -- 0.54018 0.54693 0.55396 0.55595 0.56197 Alpha virt. eigenvalues -- 0.56434 0.56909 0.57474 0.58246 0.58354 Alpha virt. eigenvalues -- 0.59076 0.59765 0.60084 0.60286 0.60623 Alpha virt. eigenvalues -- 0.61455 0.62059 0.62548 0.62804 0.63084 Alpha virt. eigenvalues -- 0.64382 0.64743 0.65371 0.66308 0.66706 Alpha virt. eigenvalues -- 0.66886 0.67444 0.67608 0.68043 0.69005 Alpha virt. eigenvalues -- 0.70725 0.70854 0.71518 0.71824 0.72853 Alpha virt. eigenvalues -- 0.73044 0.73249 0.74082 0.75117 0.76326 Alpha virt. eigenvalues -- 0.76730 0.77269 0.77776 0.77968 0.78882 Alpha virt. eigenvalues -- 0.79245 0.79570 0.80086 0.80554 0.80959 Alpha virt. eigenvalues -- 0.82491 0.82770 0.83596 0.83867 0.84319 Alpha virt. eigenvalues -- 0.84584 0.85189 0.86146 0.86771 0.87012 Alpha virt. eigenvalues -- 0.87312 0.88055 0.88739 0.88957 0.89388 Alpha virt. eigenvalues -- 0.90356 0.90593 0.90952 0.92169 0.92955 Alpha virt. eigenvalues -- 0.93344 0.94333 0.94747 0.95505 0.96856 Alpha virt. eigenvalues -- 0.98381 0.99147 0.99522 1.00532 1.01770 Alpha virt. eigenvalues -- 1.02040 1.03163 1.04619 1.05710 1.06673 Alpha virt. eigenvalues -- 1.08054 1.10530 1.11358 1.12058 1.13598 Alpha virt. eigenvalues -- 1.14137 1.15749 1.16877 1.17043 1.18447 Alpha virt. eigenvalues -- 1.19787 1.21593 1.21867 1.23034 1.23451 Alpha virt. eigenvalues -- 1.24247 1.24906 1.25465 1.25826 1.27661 Alpha virt. eigenvalues -- 1.28275 1.30072 1.30399 1.30867 1.31370 Alpha virt. eigenvalues -- 1.32166 1.33531 1.35403 1.35805 1.35976 Alpha virt. eigenvalues -- 1.36641 1.37137 1.37449 1.37808 1.38757 Alpha virt. eigenvalues -- 1.39336 1.40606 1.41794 1.42555 1.43384 Alpha virt. eigenvalues -- 1.44092 1.44692 1.46189 1.47295 1.47656 Alpha virt. eigenvalues -- 1.48000 1.49373 1.50163 1.50386 1.50945 Alpha virt. eigenvalues -- 1.51823 1.52927 1.53949 1.54239 1.56610 Alpha virt. eigenvalues -- 1.58237 1.59311 1.61943 1.63301 1.63849 Alpha virt. eigenvalues -- 1.66745 1.67154 1.68718 1.70438 1.71972 Alpha virt. eigenvalues -- 1.73307 1.74599 1.76012 1.76332 1.77205 Alpha virt. eigenvalues -- 1.78049 1.78410 1.79183 1.79784 1.80895 Alpha virt. eigenvalues -- 1.82154 1.82332 1.83428 1.84449 1.85064 Alpha virt. eigenvalues -- 1.85613 1.87706 1.88457 1.88766 1.89199 Alpha virt. eigenvalues -- 1.90091 1.91175 1.91591 1.92099 1.92260 Alpha virt. eigenvalues -- 1.92875 1.93142 1.95321 1.95777 1.95997 Alpha virt. eigenvalues -- 1.96432 1.96837 1.97265 1.98582 1.99758 Alpha virt. eigenvalues -- 2.00011 2.00946 2.02064 2.03059 2.03497 Alpha virt. eigenvalues -- 2.04482 2.05627 2.05909 2.06826 2.07325 Alpha virt. eigenvalues -- 2.08181 2.09503 2.10468 2.11166 2.11236 Alpha virt. eigenvalues -- 2.12613 2.13523 2.15078 2.16514 2.16981 Alpha virt. eigenvalues -- 2.19116 2.20008 2.21734 2.22986 2.24275 Alpha virt. eigenvalues -- 2.24801 2.25084 2.26233 2.27206 2.27443 Alpha virt. eigenvalues -- 2.28043 2.29890 2.30183 2.30578 2.31352 Alpha virt. eigenvalues -- 2.32035 2.32635 2.34511 2.35697 2.36873 Alpha virt. eigenvalues -- 2.37416 2.38803 2.39063 2.39674 2.40056 Alpha virt. eigenvalues -- 2.42279 2.43113 2.43410 2.43859 2.44751 Alpha virt. eigenvalues -- 2.46601 2.47041 2.48130 2.48737 2.49263 Alpha virt. eigenvalues -- 2.49844 2.50959 2.51683 2.52486 2.52756 Alpha virt. eigenvalues -- 2.54354 2.55432 2.56963 2.58562 2.59344 Alpha virt. eigenvalues -- 2.59640 2.60243 2.61366 2.62502 2.63167 Alpha virt. eigenvalues -- 2.63275 2.64023 2.64480 2.65534 2.66124 Alpha virt. eigenvalues -- 2.66773 2.67373 2.69341 2.70179 2.71029 Alpha virt. eigenvalues -- 2.71892 2.74088 2.75757 2.76430 2.77465 Alpha virt. eigenvalues -- 2.80026 2.81724 2.82082 2.82593 2.82696 Alpha virt. eigenvalues -- 2.84233 2.87364 2.88698 2.90235 2.93630 Alpha virt. eigenvalues -- 2.94982 2.96160 2.97013 2.97869 3.04009 Alpha virt. eigenvalues -- 3.04860 3.06311 3.07001 3.09372 3.12267 Alpha virt. eigenvalues -- 3.14063 3.15827 3.17883 3.18318 3.20764 Alpha virt. eigenvalues -- 3.25096 3.25899 3.29887 3.32451 3.35464 Alpha virt. eigenvalues -- 3.38301 3.40834 3.41081 3.43623 3.44316 Alpha virt. eigenvalues -- 3.48085 3.50793 3.51221 3.56549 3.66727 Alpha virt. eigenvalues -- 3.80709 3.82620 3.92614 4.02350 4.04089 Alpha virt. eigenvalues -- 4.04721 4.09110 4.10838 4.11623 4.13318 Alpha virt. eigenvalues -- 4.14482 4.16328 4.17691 4.21744 4.23753 Alpha virt. eigenvalues -- 4.27613 4.32030 4.33144 4.38013 4.40169 Alpha virt. eigenvalues -- 4.40759 4.41860 4.46093 4.51120 4.60708 Alpha virt. eigenvalues -- 4.63847 4.69815 4.77197 4.88842 5.22149 Alpha virt. eigenvalues -- 5.48498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.179545 -0.000000 -0.000004 0.022171 -0.000362 0.000000 2 F -0.000000 9.122262 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.168752 0.000012 0.000001 -0.000000 4 O 0.022171 0.000000 0.000012 8.209021 0.288506 -0.000049 5 H -0.000362 -0.000000 0.000001 0.288506 0.382708 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.763305 7 N -0.000000 0.000000 -0.000017 0.000143 0.000004 -0.068528 8 N -0.000019 -0.000000 -0.000574 -0.003716 -0.000157 -0.074834 9 N -0.077786 -0.000000 -0.000008 0.000248 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000020 0.000001 0.000002 0.453947 12 C 0.000002 -0.000000 -0.000016 0.003357 -0.000423 0.506430 13 C -0.000181 0.000000 -0.002703 -0.066215 0.008359 0.006059 14 C -0.002075 -0.000021 -0.002379 0.194420 -0.025043 -0.000091 15 C 0.000886 0.004529 -0.064969 -0.036057 -0.005571 -0.000240 16 C -0.000043 -0.043231 0.001950 -0.004341 0.004496 -0.000503 17 C -0.000010 0.271061 0.000199 0.000930 -0.000013 -0.000062 18 C 0.000001 -0.043570 0.001691 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004094 -0.038533 -0.000084 0.000006 0.000003 20 C -0.000069 0.000033 0.232585 0.002633 0.000438 0.000028 21 C -0.072679 0.000000 -0.003338 -0.056161 -0.003920 -0.000002 22 C 0.273644 0.000000 0.000985 -0.007725 0.001361 0.000000 23 C 0.320876 0.000000 0.000000 0.000650 -0.000156 0.000000 24 C -0.065580 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002311 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000143 -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 -0.041887 33 H 0.000029 -0.000000 0.000000 0.005332 -0.000217 -0.030088 34 H -0.000066 -0.001214 -0.000017 0.006989 0.001094 0.000032 35 H -0.000000 0.000224 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004394 -0.000000 0.020023 0.002794 -0.000038 -0.000000 37 H -0.027456 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000031 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 0.000091 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012823 0.003014 -0.000207 -0.000197 43 H 0.000986 -0.000000 0.000176 -0.001753 -0.000292 0.000088 7 8 9 10 11 12 1 S -0.000000 -0.000019 -0.077786 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000002 -0.000000 3 F -0.000017 -0.000574 -0.000008 0.000000 0.000020 -0.000016 4 O 0.000143 -0.003716 0.000248 0.000000 0.000001 0.003357 5 H 0.000004 -0.000157 0.000008 0.000000 0.000002 -0.000423 6 N -0.068528 -0.074834 -0.000000 0.000000 0.453947 0.506430 7 N 6.787768 0.282908 -0.000000 0.000000 0.473558 -0.103732 8 N 0.282908 6.730832 0.000000 0.000000 -0.113237 0.379391 9 N -0.000000 0.000000 6.925354 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.708857 0.000000 0.000000 11 C 0.473558 -0.113237 0.000000 0.000000 4.679293 -0.118529 12 C -0.103732 0.379391 0.000000 0.000000 -0.118529 4.673700 13 C -0.050944 0.247775 -0.000029 0.000000 0.008927 -0.043458 14 C -0.002309 -0.043986 0.002866 -0.000000 -0.000105 -0.001089 15 C -0.000158 -0.011589 -0.000094 -0.000000 0.000636 -0.000117 16 C -0.001041 0.004162 -0.000000 0.000000 0.000543 0.003521 17 C 0.000132 -0.000202 -0.000000 0.000000 0.000340 0.000014 18 C -0.000129 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000114 -0.000253 -0.000001 0.000000 -0.000004 -0.000030 20 C 0.004659 -0.002834 -0.000023 0.000000 0.000071 -0.000034 21 C -0.000134 0.004860 -0.044474 0.000000 -0.000007 0.000391 22 C -0.000001 -0.000015 0.373676 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110458 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465872 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064007 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005313 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 -0.000002 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.099974 0.000000 0.000000 29 C -0.000000 0.000000 0.000651 0.000027 0.000000 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-0.047438 -0.030260 0.530050 4.843940 0.496253 30 C 0.496089 -0.066171 -0.046114 -0.035523 0.496253 4.947024 31 C 0.001340 0.005245 -0.039312 0.243390 -0.039841 0.004889 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005712 0.002483 0.000104 0.000001 0.000002 -0.000185 38 H -0.036359 0.372357 -0.029381 0.003586 0.000530 0.004489 39 H 0.002946 -0.027564 0.378766 -0.039548 0.004037 0.000574 40 H 0.003121 0.000504 0.004122 -0.040463 0.379439 -0.027896 41 H -0.040250 0.004612 0.000459 0.003758 -0.032861 0.376897 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000029 -0.000066 -0.000000 0.004394 2 F 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0.000000 0.006658 0.360919 -0.000014 19 C 0.000000 0.000001 0.000000 -0.000167 -0.032324 0.000177 20 C 0.000000 0.000001 -0.000010 0.003618 0.003126 0.000239 21 C 0.000000 -0.000000 0.000050 0.000594 0.000002 0.344315 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.024371 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000054 24 C 0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000476 25 C 0.001340 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005245 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.039312 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.243390 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.039841 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004889 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.670596 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.531486 -0.000122 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000122 0.495964 0.000119 0.000000 -0.000001 34 H -0.000000 0.000000 0.000119 0.563315 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24 C -0.005797 -0.011593 -0.000186 -0.000181 -0.012564 0.000000 25 C -0.005712 -0.036359 0.002946 0.003121 -0.040250 0.000000 26 C 0.002483 0.372357 -0.027564 0.000504 0.004612 0.000000 27 C 0.000104 -0.029381 0.378766 0.004122 0.000459 -0.000000 28 C 0.000001 0.003586 -0.039548 -0.040463 0.003758 0.000000 29 C 0.000002 0.000530 0.004037 0.379439 -0.032861 -0.000000 30 C -0.000185 0.004489 0.000574 -0.027896 0.376897 -0.000000 31 C 0.000000 -0.000216 -0.006126 -0.006263 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000622 37 H 0.452207 0.002484 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002484 0.550850 -0.004696 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004696 0.535582 -0.000131 0.000015 0.000000 40 H 0.000000 0.000015 -0.000131 0.536961 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536776 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506226 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017314 43 1 S 0.000986 2 F -0.000000 3 F 0.000176 4 O -0.001753 5 H -0.000292 6 N 0.000088 7 N 0.002632 8 N -0.035369 9 N -0.000020 10 N 0.000000 11 C -0.000229 12 C -0.000745 13 C 0.383400 14 C -0.038241 15 C 0.006066 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000008 21 C -0.002297 22 C 0.001046 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001128 34 H -0.000007 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017314 43 H 0.519594 Mulliken charges: 1 1 S 0.441106 2 F -0.314165 3 F -0.326648 4 O -0.564143 5 H 0.349445 6 N -0.513418 7 N -0.284323 8 N -0.297193 9 N -0.486069 10 N -0.511572 11 C 0.206366 12 C 0.299156 13 C -0.031775 14 C 0.142198 15 C 0.006326 16 C -0.208030 17 C 0.335671 18 C -0.215618 19 C -0.202401 20 C 0.274439 21 C -0.034666 22 C 0.049330 23 C -0.309965 24 C 0.282147 25 C 0.062846 26 C -0.126328 27 C -0.089326 28 C 0.051211 29 C -0.082356 30 C -0.111431 31 C 0.264726 32 H 0.144370 33 H 0.169523 34 H 0.134063 35 H 0.116832 36 H 0.199438 37 H 0.215273 38 H 0.143518 39 H 0.155779 40 H 0.154863 41 H 0.151998 42 H 0.177722 43 H 0.181083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.441106 2 F -0.314165 3 F -0.326648 4 O -0.214698 6 N -0.513418 7 N -0.284323 8 N -0.297193 9 N -0.486069 10 N -0.511572 11 C 0.350736 12 C 0.468678 13 C 0.327030 14 C 0.142198 15 C 0.006326 16 C -0.073967 17 C 0.335671 18 C -0.098786 19 C -0.202401 20 C 0.274439 21 C 0.164772 22 C 0.049330 23 C -0.094692 24 C 0.282147 25 C 0.062846 26 C 0.017189 27 C 0.066452 28 C 0.051211 29 C 0.072507 30 C 0.040568 31 C 0.264726 Electronic spatial extent (au): = 101780.0872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9045 Y= -11.0778 Z= 8.9394 Tot= 14.2635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.9345 YY= -342.4319 ZZ= -148.8520 XY= -8.5475 XZ= 45.1411 YZ= -25.0950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.4716 YY= -119.0258 ZZ= 74.5541 XY= -8.5475 XZ= 45.1411 YZ= -25.0950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6924 YYY= -5978.4914 ZZZ= -4780.3175 XYY= -561.8206 XXY= -1385.1583 XXZ= -1127.1505 XZZ= 136.0436 YZZ= -2104.8317 YYZ= -2008.4103 XYZ= 231.2314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7472.2998 YYYY= -84631.1452 ZZZZ= -105821.6167 XXXY= -8290.8252 XXXZ= -5343.3454 YYYX= -10768.8957 YYYZ= -38130.2999 ZZZX= -195.4282 ZZZY= -49130.3082 XXYY= -12367.3039 XXZZ= -12202.5618 YYZZ= -34336.4251 XXYZ= -8880.2834 YYXZ= -798.0131 ZZXY= 470.7025 N-N= 2.822164458197D+03 E-N=-9.752590876420D+03 KE= 1.743618396819D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\05-Apr-2023\0\\# PW6B95D3/6-31g(d,p) nosymm opt=vtight fre q int=ultrafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,2.2 343023881,5.3423147064,7.7624587288\F,-0.1985640825,7.3627427055,1.421 5200044\F,2.9986873149,10.1005627745,4.8476786383\O,2.7613704439,5.897 9397355,5.0899168738\H,1.8178639573,5.7074749184,5.0212514291\N,4.8735 876243,6.2275997167,1.5275101022\N,4.8197480883,8.2342009497,2.5615483 155\N,4.7050504565,7.2311942583,3.4599298689\N,1.903804446,7.715300669 1,8.7667955565\N,-0.1370331318,9.1734267363,15.9226562633\C,4.92195832 56,7.5799914825,1.4230534553\C,4.7273319195,6.0469845745,2.8244820545\ C,4.442726118,7.5130225407,4.8464330468\C,2.9483093933,7.2909801469,5. 1736600211\C,2.0607586931,8.0562690639,4.1493166677\C,1.2773956863,7.3 454549624,3.2411526352\C,0.5525327224,8.0552187872,2.3014548629\C,0.53 38956354,9.4471304929,2.2785326541\C,1.3434188174,10.1508849872,3.1521 930942\C,2.0997156945,9.4420190295,4.0407718421\C,2.5942603917,7.81943 22514,6.500905568\C,2.2350376374,7.103524838,7.6216540032\C,1.79306088 38,5.5015109545,9.3742386632\C,1.6602391447,6.8462663502,9.7490572303\ C,1.2775577317,7.3234576781,11.0831982993\C,1.0801431181,6.4389721616, 12.1465339113\C,0.7162258364,6.9106952762,13.3938688956\C,0.5456120969 ,8.2834662572,13.5914893611\C,0.7427248375,9.1769683718,12.5342895041\ C,1.1060621839,8.6952019321,11.2917964558\C,0.168951601,8.7746454003,1 4.8783806005\H,5.0424436165,8.0957880739,0.4849676678\H,4.6377849767,5 .1091413479,3.3441720637\H,1.2598211098,6.2668425174,3.2086840372\H,-0 .156512172,9.9342709232,1.5964938478\H,2.6039464031,8.893405022,6.6207 536804\H,1.6411370354,4.6276300187,9.9858391038\H,1.212596904,5.375373 558,12.0124291795\H,0.5650800193,6.2242021482,14.2135686653\H,0.609996 5172,10.2371128165,12.6920283331\H,1.260092451,9.3754144304,10.4676145 592\H,4.7215445594,8.5434834796,5.0303499514\H,5.0303336058,6.84848495 48,5.4763713036\\Version=ES64L-G16RevA.03\HF=-1756.80509\RMSD=6.675e-0 9\RMSF=1.133e-06\Dipole=0.3558398,-4.3583419,3.5170363\Quadrupole=33.0 63573,-88.492753,55.4291801,-6.3548528,33.5613195,-18.6575401\PG=C01 [ X(C21H13F2N5O1S1)]\\@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 22 hours 47 minutes 0.5 seconds. Elapsed time: 0 days 5 hours 44 minutes 5.7 seconds. File lengths (MBytes): RWF= 350 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 5 18:45:17 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-39967.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.2343023881,5.3423147064,7.7624587288 F,0,-0.1985640825,7.3627427055,1.4215200044 F,0,2.9986873149,10.1005627745,4.8476786383 O,0,2.7613704439,5.8979397355,5.0899168738 H,0,1.8178639573,5.7074749184,5.0212514291 N,0,4.8735876243,6.2275997167,1.5275101022 N,0,4.8197480883,8.2342009497,2.5615483155 N,0,4.7050504565,7.2311942583,3.4599298689 N,0,1.903804446,7.7153006691,8.7667955565 N,0,-0.1370331318,9.1734267363,15.9226562633 C,0,4.9219583256,7.5799914825,1.4230534553 C,0,4.7273319195,6.0469845745,2.8244820545 C,0,4.442726118,7.5130225407,4.8464330468 C,0,2.9483093933,7.2909801469,5.1736600211 C,0,2.0607586931,8.0562690639,4.1493166677 C,0,1.2773956863,7.3454549624,3.2411526352 C,0,0.5525327224,8.0552187872,2.3014548629 C,0,0.5338956354,9.4471304929,2.2785326541 C,0,1.3434188174,10.1508849872,3.1521930942 C,0,2.0997156945,9.4420190295,4.0407718421 C,0,2.5942603917,7.8194322514,6.500905568 C,0,2.2350376374,7.103524838,7.6216540032 C,0,1.7930608838,5.5015109545,9.3742386632 C,0,1.6602391447,6.8462663502,9.7490572303 C,0,1.2775577317,7.3234576781,11.0831982993 C,0,1.0801431181,6.4389721616,12.1465339113 C,0,0.7162258364,6.9106952762,13.3938688956 C,0,0.5456120969,8.2834662572,13.5914893611 C,0,0.7427248375,9.1769683718,12.5342895041 C,0,1.1060621839,8.6952019321,11.2917964558 C,0,0.168951601,8.7746454003,14.8783806005 H,0,5.0424436165,8.0957880739,0.4849676678 H,0,4.6377849767,5.1091413479,3.3441720637 H,0,1.2598211098,6.2668425174,3.2086840372 H,0,-0.156512172,9.9342709232,1.5964938478 H,0,2.6039464031,8.893405022,6.6207536804 H,0,1.6411370354,4.6276300187,9.9858391038 H,0,1.212596904,5.375373558,12.0124291795 H,0,0.5650800193,6.2242021482,14.2135686653 H,0,0.6099965172,10.2371128165,12.6920283331 H,0,1.260092451,9.3754144304,10.4676145592 H,0,4.7215445594,8.5434834796,5.0303499514 H,0,5.0303336058,6.8484849548,5.4763713036 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7668 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6787 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3483 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3758 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.965 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.408 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3573 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3176 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3514 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.317 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3441 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.439 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3339 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1589 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5459 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0832 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.088 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5565 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4718 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3942 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3905 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3828 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0792 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3922 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3834 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0859 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3653 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3775 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0807 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4023 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0774 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4677 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.3971 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.3981 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3823 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0802 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.3974 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0798 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.3982 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.428 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3813 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.08 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 88.974 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.2275 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4913 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2732 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.768 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 120.7073 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1315 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.1488 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.1914 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2343 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5728 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.2687 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 127.1683 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.5628 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 110.6137 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6368 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.8646 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.4584 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 108.169 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 110.1034 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 104.9437 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8139 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1435 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.9572 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.8309 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 106.2462 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8953 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.6935 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.2285 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.3923 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.568 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.9462 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.1565 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.6874 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 122.0973 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 119.364 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 117.8633 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.7168 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 118.1014 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 116.7132 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.6784 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 123.5522 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.5755 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 117.044 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.3775 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.7629 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.6611 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.5004 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.8684 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.344 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 127.7864 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.2442 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.3416 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4117 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.5234 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.1188 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.3578 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.5258 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.7667 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.7069 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.6699 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.3231 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 120.0069 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.2419 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8383 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9197 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6273 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9696 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.4031 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.5771 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1276 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2952 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 180.0092 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9812 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3184 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5398 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.1001 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.7388 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -163.2495 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.0838 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 75.1398 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1885 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7368 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.6578 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.5171 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.7394 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -174.1725 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.3407 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.2159 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.9252 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.2401 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 173.6428 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -6.5226 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 100.7132 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -20.0466 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -139.9377 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -71.3115 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 167.9286 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 48.0375 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.4558 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5506 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.3844 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.8415 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 69.435 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -50.9687 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -168.75 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -171.4986 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 68.0977 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -49.6836 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -50.9322 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -171.3358 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 70.8828 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -3.9179 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -178.918 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 112.2399 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.7602 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -126.5689 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.431 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 5.8626 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.4771 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.7138 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 68.9465 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.3052 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.0345 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -176.8143 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -0.3699 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.6425 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 174.802 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 2.4104 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) 179.67 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -172.6701 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.5895 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.6964 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.1019 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.1204 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.6779 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -177.6938 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 4.9512 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.1461 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -172.2088 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2503 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.9703 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 174.5888 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.5936 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 5.0274 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.3706 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.6235 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.9784 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.1373 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.5625 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.4682 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) -0.043 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.8453 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.2146 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.762 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.1781 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8161 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4526 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1239 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.6075 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8266 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0912 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1148 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9674 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0393 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9628 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6975 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.226 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0556 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9638 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8681 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1125 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0646 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9786 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9549 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.002 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0213 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9382 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9353 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0185 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 2.234302 5.342315 7.762459 2 9 0 -0.198564 7.362743 1.421520 3 9 0 2.998687 10.100563 4.847679 4 8 0 2.761370 5.897940 5.089917 5 1 0 1.817864 5.707475 5.021251 6 7 0 4.873588 6.227600 1.527510 7 7 0 4.819748 8.234201 2.561548 8 7 0 4.705050 7.231194 3.459930 9 7 0 1.903804 7.715301 8.766796 10 7 0 -0.137033 9.173427 15.922656 11 6 0 4.921958 7.579991 1.423053 12 6 0 4.727332 6.046985 2.824482 13 6 0 4.442726 7.513023 4.846433 14 6 0 2.948309 7.290980 5.173660 15 6 0 2.060759 8.056269 4.149317 16 6 0 1.277396 7.345455 3.241153 17 6 0 0.552533 8.055219 2.301455 18 6 0 0.533896 9.447130 2.278533 19 6 0 1.343419 10.150885 3.152193 20 6 0 2.099716 9.442019 4.040772 21 6 0 2.594260 7.819432 6.500906 22 6 0 2.235038 7.103525 7.621654 23 6 0 1.793061 5.501511 9.374239 24 6 0 1.660239 6.846266 9.749057 25 6 0 1.277558 7.323458 11.083198 26 6 0 1.080143 6.438972 12.146534 27 6 0 0.716226 6.910695 13.393869 28 6 0 0.545612 8.283466 13.591489 29 6 0 0.742725 9.176968 12.534290 30 6 0 1.106062 8.695202 11.291796 31 6 0 0.168952 8.774645 14.878381 32 1 0 5.042444 8.095788 0.484968 33 1 0 4.637785 5.109141 3.344172 34 1 0 1.259821 6.266843 3.208684 35 1 0 -0.156512 9.934271 1.596494 36 1 0 2.603946 8.893405 6.620754 37 1 0 1.641137 4.627630 9.985839 38 1 0 1.212597 5.375374 12.012429 39 1 0 0.565080 6.224202 14.213569 40 1 0 0.609997 10.237113 12.692028 41 1 0 1.260092 9.375414 10.467615 42 1 0 4.721545 8.543483 5.030350 43 1 0 5.030334 6.848485 5.476371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085794 0.000000 3 F 5.632153 5.427397 0.000000 4 O 2.780108 4.935990 4.216283 0.000000 5 H 2.796602 4.445668 4.552328 0.964985 0.000000 6 N 6.828187 5.198702 5.434944 4.154621 4.670568 7 N 6.488220 5.219441 3.467847 4.010945 4.630960 8 N 5.308881 5.312048 3.615356 2.865714 3.618742 9 N 2.597881 7.648354 4.716749 4.190186 4.250629 10 N 9.321452 14.613874 11.547617 11.682371 11.604959 11 C 7.240079 5.125129 4.666938 4.576388 5.107715 12 C 5.576322 5.288097 4.849024 3.003234 3.661430 13 C 4.253506 5.770112 2.963210 2.344085 3.190684 14 C 3.317979 4.897603 2.828879 1.408020 1.951570 15 C 4.522219 3.609209 2.355113 2.456414 2.517162 16 C 5.036909 2.343036 3.624140 2.777663 2.478676 17 C 6.325406 1.348316 4.080485 4.160329 3.809233 18 C 7.057928 2.369734 3.619763 5.046016 4.812079 19 C 6.720906 3.625835 2.370046 4.883943 4.843797 20 C 5.538650 4.057827 1.375837 3.754862 3.871382 21 C 2.803069 5.814516 2.846099 2.389759 2.693052 22 C 1.766830 6.665679 4.154556 2.853096 2.980786 23 C 1.678652 8.406931 6.564645 4.410237 4.357928 24 C 2.556950 8.548086 6.033689 4.880513 4.865577 25 C 3.983416 9.773869 7.039624 6.336657 6.296867 26 C 4.664210 10.840404 8.388167 7.274276 7.200623 27 C 6.039632 12.015753 9.403311 8.611847 8.530069 28 C 6.743860 12.227415 9.261406 9.103684 9.038990 29 C 6.300773 11.299163 8.063894 8.381267 8.345002 30 C 4.997100 10.044892 6.861758 7.002002 6.982328 31 C 8.165961 13.535717 10.506210 10.526637 10.454159 32 H 8.272191 5.374258 5.218171 5.589221 6.056387 33 H 5.035112 5.671471 5.464564 2.681559 3.335049 34 H 4.747760 2.553789 4.517452 2.435113 1.977297 35 H 8.051160 2.577817 4.533557 6.083586 5.787308 36 H 3.748382 6.101559 2.181019 3.367648 3.650546 37 H 2.409572 9.176759 7.628671 5.180605 5.083742 38 H 4.371181 10.867767 8.766481 7.112872 7.025184 39 H 6.721670 12.865300 10.424419 9.389950 9.291672 40 H 7.134289 11.659337 8.201116 9.013819 8.989849 41 H 4.953064 9.381383 5.927245 6.577712 6.589974 42 H 4.888586 6.214923 2.329399 3.293134 4.058865 43 H 3.913123 6.636840 3.885724 2.490196 3.439331 6 7 8 9 10 6 N 0.000000 7 N 2.258004 0.000000 8 N 2.183999 1.351395 0.000000 9 N 7.964931 6.875833 6.020312 0.000000 10 N 15.524318 14.281843 13.510647 7.582710 0.000000 11 C 1.357282 1.317045 2.077877 7.940914 15.439265 12 C 1.317630 2.204901 1.344114 6.787244 14.317781 13 C 3.585136 2.425478 1.438969 4.675070 12.100159 14 C 4.258155 3.348892 2.454910 3.765855 11.340364 15 C 4.257923 3.188211 2.854519 4.632710 12.028710 16 C 4.137483 3.714834 3.436530 5.573321 12.890408 17 C 4.755071 4.278880 4.389133 6.613782 13.684408 18 C 5.455487 4.463163 4.868738 6.853717 13.663351 19 C 5.522124 4.013403 4.463167 6.145719 12.893095 20 C 4.933897 3.323478 3.465962 5.035398 12.093567 21 C 5.697712 4.543497 3.748198 2.371040 9.902659 22 C 6.698342 5.793430 4.841199 1.339901 8.877942 23 C 8.460969 7.939848 6.815463 2.298285 7.751774 24 C 8.848853 7.973026 6.998012 1.333935 6.838069 25 C 10.268569 9.273353 8.358854 2.431347 5.370643 26 C 11.278234 10.444110 9.445881 3.705410 4.818491 27 C 12.592091 11.658891 10.709649 4.844331 3.498967 28 C 12.980661 11.829212 11.002577 5.044320 2.586962 29 C 12.120726 10.815105 10.091088 4.204591 3.500716 30 C 10.752888 9.498485 8.742664 2.823514 4.818594 31 C 14.382864 13.176735 12.383031 6.440761 1.158950 32 H 2.146051 2.093069 3.116369 8.864790 16.319023 33 H 2.146349 3.226702 2.126272 6.608446 14.054735 34 H 3.985874 4.118539 3.586461 5.779736 13.116574 35 H 6.248686 5.346469 5.866328 7.783441 14.346365 36 H 6.180527 4.671346 4.143476 2.546296 9.701380 37 H 9.195214 8.844830 7.665090 3.329981 7.685828 38 H 11.138342 10.512068 9.422661 4.060439 5.615744 39 H 13.397736 12.566299 11.566942 5.803697 3.480211 40 H 12.605589 11.151694 10.537393 4.841583 3.482304 41 H 10.143547 8.745250 8.097719 2.462342 5.634735 42 H 4.201943 2.490036 2.046606 4.752533 11.943406 43 H 4.000447 3.234308 2.078055 4.620979 11.884103 11 12 13 14 15 11 C 0.000000 12 C 2.086143 0.000000 13 C 3.457409 2.513673 0.000000 14 C 4.248043 3.198606 1.545853 0.000000 15 C 3.980680 3.592078 2.540641 1.556500 0.000000 16 C 4.079624 3.709676 3.553072 2.555290 1.394158 17 C 4.482110 4.662136 4.680224 3.817508 2.385234 18 C 4.844909 5.426229 5.061012 4.342826 2.786690 19 C 4.733430 5.329190 4.408455 3.852409 2.428219 20 C 4.276055 4.462061 3.140034 2.574979 1.390540 21 C 5.591072 4.605177 2.499598 1.471799 2.422950 22 C 6.772681 5.508236 3.569794 2.556672 3.604889 23 C 8.793829 7.197694 5.618534 4.709741 5.822221 24 C 8.972152 7.615488 5.676488 4.774008 5.742962 25 C 10.327917 9.040836 6.996532 6.141263 7.016347 26 C 11.447904 10.017799 8.108762 7.268902 8.217831 27 C 12.705769 11.337853 9.343889 8.526350 9.411793 28 C 12.950603 11.765079 9.605055 8.810098 9.565663 29 C 11.978142 10.952363 8.692633 7.912043 8.561597 30 C 10.639401 9.582383 7.353474 6.541965 7.234272 31 C 14.320059 13.172526 10.977104 10.203318 10.918233 32 H 1.077297 3.125735 4.440907 5.197783 4.724348 33 H 3.142698 1.075940 2.841387 3.310857 3.996859 34 H 4.280664 3.495652 3.790260 2.785854 2.174474 35 H 5.600319 6.361673 6.130052 5.424299 3.867827 36 H 5.840747 5.198322 2.904269 2.186420 2.665305 37 H 9.633355 7.926172 6.525939 5.653247 6.782082 38 H 11.434797 9.860162 8.145844 7.311020 8.350756 39 H 13.580053 12.127120 10.219610 9.409450 10.338409 40 H 12.354882 11.483819 9.146794 8.406739 8.935251 41 H 9.921537 9.028714 6.722748 5.934720 6.504006 42 H 3.739127 3.331425 1.083243 2.175699 2.844886 43 H 4.120222 2.786885 1.087987 2.149944 3.469610 16 17 18 19 20 16 C 0.000000 17 C 1.382831 0.000000 18 C 2.428265 1.392225 0.000000 19 C 2.807617 2.396054 1.383431 0.000000 20 C 2.389808 2.709652 2.357394 1.365301 0.000000 21 C 3.547503 4.675429 4.972217 4.267804 2.988247 22 C 4.490479 5.660483 6.077443 5.482469 4.278970 23 C 6.425012 7.621326 8.215988 7.780277 6.638336 24 C 6.538240 7.625966 7.990111 7.385086 6.286143 25 C 7.842077 8.841954 9.087638 8.420186 7.400001 26 C 8.953571 9.990806 10.330772 9.733744 8.704091 27 C 10.177503 11.152505 11.402519 10.760303 9.787853 28 C 10.418486 11.292344 11.372653 10.634973 9.745444 29 C 9.486976 10.295892 10.261440 9.451618 8.605319 30 C 8.164805 9.030073 9.062654 8.272152 7.356796 31 C 11.776940 12.603324 12.623058 11.864943 11.028463 32 H 4.726007 4.843611 5.036865 5.002030 4.807882 33 H 4.037812 5.143532 6.065941 6.025685 5.069603 34 H 1.079244 2.126408 3.392106 3.885353 3.388147 35 H 3.385700 2.128509 1.085885 2.171846 3.362643 36 H 3.946846 4.854606 4.842170 3.898859 2.685430 37 H 7.280774 8.484290 9.157300 8.791684 7.663711 38 H 8.990034 10.095557 10.573012 10.066102 8.992881 39 H 11.052534 12.052022 12.362578 11.763447 10.779390 40 H 9.905865 10.617343 10.443695 9.568375 8.814515 41 H 7.506183 8.302393 8.221531 7.356880 6.481798 42 H 4.061854 5.006589 5.091707 4.186042 2.942893 43 H 4.396331 5.620231 6.098941 5.468180 4.168439 21 22 23 24 25 21 C 0.000000 22 C 1.377549 0.000000 23 C 3.777661 2.415232 0.000000 24 C 3.517092 2.218653 1.402319 0.000000 25 C 4.793444 3.598253 2.550642 1.467682 0.000000 26 C 6.005942 4.716985 3.012093 2.500059 1.397129 27 C 7.201789 5.971804 4.393495 3.765629 2.413434 28 C 7.395179 6.315485 5.203903 4.251144 2.783682 29 C 6.455448 5.537161 4.959649 3.745867 2.413962 30 C 5.092577 4.156677 3.787962 2.470975 1.398072 31 C 8.773633 7.727965 6.606566 5.679132 4.211693 32 H 6.500883 7.732943 9.813659 9.941024 11.273569 33 H 4.635368 5.296000 6.678930 7.273647 8.722778 34 H 3.876853 4.596236 6.235715 6.578187 7.945107 35 H 6.007707 7.073556 9.162069 8.905091 9.943363 36 H 1.080683 2.083643 4.443440 3.855858 4.912988 37 H 4.820872 3.474499 1.077406 2.231317 2.933236 38 H 6.185411 4.828126 2.704237 2.736195 2.159334 39 H 8.133112 6.856771 5.044733 4.638771 3.393406 40 H 6.936316 6.178093 5.901974 4.611066 3.394607 41 H 4.464960 3.769813 4.060376 2.659517 2.142376 42 H 2.685539 3.869245 6.057969 5.875231 7.070112 43 H 2.815468 3.532841 5.242866 5.441818 6.763537 26 27 28 29 30 26 C 0.000000 27 C 1.382318 0.000000 28 C 2.403285 1.397377 0.000000 29 C 2.785826 2.423958 1.398167 0.000000 30 C 2.412845 2.784806 2.402544 1.381268 0.000000 31 C 3.707914 2.444912 1.428012 2.446598 3.707839 32 H 12.427268 13.666029 13.857764 12.839108 11.517028 33 H 9.586805 10.937122 11.481713 10.778542 9.407318 34 H 8.941313 10.219982 10.600920 9.782798 8.441403 35 H 11.182566 12.209903 12.128399 11.000796 9.855368 36 H 6.235420 7.305458 7.293828 6.206002 4.909336 37 H 2.874765 4.205058 5.250336 5.291335 4.305458 38 H 1.080171 2.124140 3.375693 3.865908 3.398812 39 H 2.141039 1.079827 2.151262 3.401524 3.864616 40 H 3.865808 3.401311 2.151723 1.080002 2.141079 41 H 3.387306 3.864401 3.385473 2.139672 1.079671 42 H 8.266126 9.415786 9.528858 8.517125 7.231905 43 H 7.762910 9.016771 9.382273 8.580188 7.254615 31 32 33 34 35 31 C 0.000000 32 H 15.211249 0.000000 33 H 12.901332 4.154378 0.000000 34 H 11.985862 5.007185 3.573411 0.000000 35 H 13.336385 5.625358 7.022930 4.249140 0.000000 36 H 8.609977 6.650589 5.403067 4.510845 5.826381 37 H 6.580428 10.670687 7.302294 6.982997 10.088265 38 H 4.567047 12.447922 9.324241 8.848891 11.452062 39 H 2.665268 14.561047 11.660792 11.026875 13.171024 40 H 2.667109 13.162226 11.397438 10.301414 11.126101 41 H 4.583271 10.751598 8.964002 7.896537 9.000882 42 H 10.851878 4.578636 3.826868 4.526046 6.125447 43 H 10.758295 5.144903 2.779512 4.438184 7.174879 36 37 38 39 40 36 H 0.000000 37 H 5.517938 0.000000 38 H 6.586544 2.202234 0.000000 39 H 8.302557 4.645497 2.446386 0.000000 40 H 6.530066 6.312924 4.945856 4.291917 0.000000 41 H 4.103244 4.787354 4.288244 4.944224 2.472482 42 H 2.671339 7.027068 8.432026 10.343441 8.858585 43 H 3.373228 6.062520 7.711370 9.831929 9.115256 41 42 43 41 H 0.000000 42 H 6.499047 0.000000 43 H 6.746303 1.779693 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3355084 0.0584401 0.0556474 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.1996524384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.1644581974 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.84D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-39967.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3193. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2906 548. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3193. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1691 219. Error on total polarization charges = 0.00981 SCF Done: E(RPW6B95D3) = -1756.80509001 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0076 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 smallest alpha delta epsilon is 0.41550068D-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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 1.63D+03 2.18D+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= 2.94D+02 3.36D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.61D+00 2.14D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 2.28D-02 1.34D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 7.53D-05 8.10D-04. 129 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 1.56D-07 2.82D-05. 73 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 2.55D-10 1.31D-06. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 3.70D-13 3.84D-08. 3 vectors produced by pass 8 Test12= 4.44D-14 1.00D-09 XBig12= 6.67D-16 1.48D-09. 3 vectors produced by pass 9 Test12= 4.44D-14 1.00D-09 XBig12= 1.01D-15 1.93D-09. 3 vectors produced by pass 10 Test12= 4.44D-14 1.00D-09 XBig12= 3.41D-15 3.63D-09. 2 vectors produced by pass 11 Test12= 4.44D-14 1.00D-09 XBig12= 1.01D-15 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 861 with 132 vectors. Isotropic polarizability for W= 0.000000 631.84 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 -- -89.33769 -24.89418 -24.88927 -19.36087 -14.57504 Alpha occ. eigenvalues -- -14.52056 -14.50858 -14.49249 -14.47569 -10.42154 Alpha occ. eigenvalues -- -10.41136 -10.39166 -10.39125 -10.38988 -10.38246 Alpha occ. eigenvalues -- -10.37985 -10.37692 -10.37217 -10.36732 -10.36257 Alpha occ. eigenvalues -- -10.35654 -10.35440 -10.34451 -10.34356 -10.34267 Alpha occ. eigenvalues -- -10.33973 -10.33501 -10.32183 -10.31160 -10.28226 Alpha occ. eigenvalues -- -8.12393 -6.06035 -6.05683 -6.05518 -1.25403 Alpha occ. eigenvalues -- -1.24248 -1.12027 -1.10593 -1.03575 -0.94808 Alpha occ. eigenvalues -- -0.94166 -0.91701 -0.89594 -0.87836 -0.86909 Alpha occ. eigenvalues -- -0.86540 -0.83419 -0.80117 -0.79994 -0.77119 Alpha occ. eigenvalues -- -0.76101 -0.74580 -0.69557 -0.68596 -0.65884 Alpha occ. eigenvalues -- -0.65561 -0.63924 -0.62993 -0.62632 -0.61620 Alpha occ. eigenvalues -- -0.60307 -0.59040 -0.57284 -0.56838 -0.55255 Alpha occ. eigenvalues -- -0.54388 -0.53748 -0.52508 -0.51541 -0.51455 Alpha occ. eigenvalues -- -0.49898 -0.49040 -0.48400 -0.47989 -0.47650 Alpha occ. eigenvalues -- -0.47623 -0.46322 -0.46111 -0.45532 -0.45229 Alpha occ. eigenvalues -- -0.44510 -0.44115 -0.43651 -0.43196 -0.42949 Alpha occ. eigenvalues -- -0.42592 -0.40712 -0.40450 -0.39246 -0.39095 Alpha occ. eigenvalues -- -0.38914 -0.38353 -0.37522 -0.36405 -0.35894 Alpha occ. eigenvalues -- -0.35326 -0.34329 -0.34145 -0.33187 -0.32932 Alpha occ. eigenvalues -- -0.31009 -0.30271 -0.29415 -0.28565 -0.27331 Alpha occ. eigenvalues -- -0.26669 -0.24526 -0.19481 Alpha virt. eigenvalues -- -0.15326 -0.06978 -0.02006 -0.00986 0.00719 Alpha virt. eigenvalues -- 0.01269 0.01602 0.02233 0.03779 0.04127 Alpha virt. eigenvalues -- 0.06029 0.07180 0.09081 0.10740 0.10958 Alpha virt. eigenvalues -- 0.11549 0.12487 0.13455 0.14490 0.14837 Alpha virt. eigenvalues -- 0.15603 0.15940 0.16473 0.17436 0.17640 Alpha virt. eigenvalues -- 0.18237 0.18351 0.18436 0.19025 0.19982 Alpha virt. eigenvalues -- 0.20524 0.21248 0.21425 0.22733 0.22976 Alpha virt. eigenvalues -- 0.23757 0.24861 0.25418 0.26487 0.27796 Alpha virt. eigenvalues -- 0.28119 0.29396 0.30174 0.30842 0.31300 Alpha virt. eigenvalues -- 0.32919 0.33319 0.35110 0.35292 0.35877 Alpha virt. eigenvalues -- 0.36882 0.37930 0.39306 0.40595 0.40924 Alpha virt. eigenvalues -- 0.42104 0.43996 0.45268 0.45746 0.47143 Alpha virt. eigenvalues -- 0.48007 0.49029 0.49739 0.49904 0.50578 Alpha virt. eigenvalues -- 0.50820 0.51998 0.52621 0.53583 0.53663 Alpha virt. eigenvalues -- 0.54018 0.54693 0.55396 0.55595 0.56197 Alpha virt. eigenvalues -- 0.56434 0.56909 0.57474 0.58246 0.58354 Alpha virt. eigenvalues -- 0.59076 0.59765 0.60084 0.60286 0.60623 Alpha virt. eigenvalues -- 0.61455 0.62059 0.62548 0.62804 0.63084 Alpha virt. eigenvalues -- 0.64382 0.64743 0.65371 0.66308 0.66706 Alpha virt. eigenvalues -- 0.66886 0.67444 0.67608 0.68043 0.69005 Alpha virt. eigenvalues -- 0.70725 0.70854 0.71518 0.71824 0.72853 Alpha virt. eigenvalues -- 0.73044 0.73249 0.74082 0.75117 0.76326 Alpha virt. eigenvalues -- 0.76730 0.77269 0.77776 0.77968 0.78882 Alpha virt. eigenvalues -- 0.79245 0.79570 0.80086 0.80554 0.80959 Alpha virt. eigenvalues -- 0.82491 0.82770 0.83596 0.83867 0.84319 Alpha virt. eigenvalues -- 0.84584 0.85189 0.86146 0.86771 0.87012 Alpha virt. eigenvalues -- 0.87312 0.88055 0.88739 0.88957 0.89388 Alpha virt. eigenvalues -- 0.90356 0.90593 0.90952 0.92169 0.92955 Alpha virt. eigenvalues -- 0.93344 0.94333 0.94747 0.95505 0.96856 Alpha virt. eigenvalues -- 0.98381 0.99147 0.99522 1.00532 1.01770 Alpha virt. eigenvalues -- 1.02040 1.03163 1.04619 1.05710 1.06673 Alpha virt. eigenvalues -- 1.08054 1.10530 1.11358 1.12058 1.13598 Alpha virt. eigenvalues -- 1.14137 1.15749 1.16877 1.17043 1.18447 Alpha virt. eigenvalues -- 1.19787 1.21593 1.21867 1.23034 1.23451 Alpha virt. eigenvalues -- 1.24247 1.24906 1.25465 1.25826 1.27661 Alpha virt. eigenvalues -- 1.28275 1.30072 1.30399 1.30867 1.31370 Alpha virt. eigenvalues -- 1.32166 1.33531 1.35403 1.35805 1.35976 Alpha virt. eigenvalues -- 1.36641 1.37137 1.37449 1.37808 1.38757 Alpha virt. eigenvalues -- 1.39336 1.40606 1.41794 1.42555 1.43384 Alpha virt. eigenvalues -- 1.44092 1.44692 1.46189 1.47295 1.47656 Alpha virt. eigenvalues -- 1.48000 1.49373 1.50163 1.50386 1.50945 Alpha virt. eigenvalues -- 1.51823 1.52927 1.53949 1.54239 1.56610 Alpha virt. eigenvalues -- 1.58237 1.59311 1.61943 1.63301 1.63849 Alpha virt. eigenvalues -- 1.66745 1.67154 1.68718 1.70438 1.71972 Alpha virt. eigenvalues -- 1.73307 1.74599 1.76012 1.76332 1.77205 Alpha virt. eigenvalues -- 1.78049 1.78410 1.79183 1.79784 1.80895 Alpha virt. eigenvalues -- 1.82154 1.82332 1.83428 1.84449 1.85064 Alpha virt. eigenvalues -- 1.85613 1.87706 1.88457 1.88766 1.89199 Alpha virt. eigenvalues -- 1.90091 1.91175 1.91591 1.92099 1.92260 Alpha virt. eigenvalues -- 1.92875 1.93142 1.95321 1.95777 1.95997 Alpha virt. eigenvalues -- 1.96432 1.96837 1.97265 1.98582 1.99758 Alpha virt. eigenvalues -- 2.00011 2.00946 2.02064 2.03059 2.03497 Alpha virt. eigenvalues -- 2.04482 2.05627 2.05909 2.06826 2.07325 Alpha virt. eigenvalues -- 2.08181 2.09503 2.10468 2.11166 2.11236 Alpha virt. eigenvalues -- 2.12613 2.13523 2.15078 2.16514 2.16981 Alpha virt. eigenvalues -- 2.19116 2.20008 2.21734 2.22986 2.24275 Alpha virt. eigenvalues -- 2.24801 2.25084 2.26233 2.27206 2.27443 Alpha virt. eigenvalues -- 2.28043 2.29890 2.30183 2.30578 2.31352 Alpha virt. eigenvalues -- 2.32035 2.32635 2.34511 2.35697 2.36873 Alpha virt. eigenvalues -- 2.37416 2.38803 2.39063 2.39674 2.40056 Alpha virt. eigenvalues -- 2.42279 2.43113 2.43410 2.43859 2.44751 Alpha virt. eigenvalues -- 2.46601 2.47041 2.48130 2.48737 2.49263 Alpha virt. eigenvalues -- 2.49844 2.50959 2.51683 2.52486 2.52756 Alpha virt. eigenvalues -- 2.54354 2.55432 2.56963 2.58562 2.59344 Alpha virt. eigenvalues -- 2.59640 2.60243 2.61366 2.62502 2.63167 Alpha virt. eigenvalues -- 2.63275 2.64023 2.64480 2.65534 2.66124 Alpha virt. eigenvalues -- 2.66773 2.67373 2.69341 2.70179 2.71029 Alpha virt. eigenvalues -- 2.71892 2.74088 2.75757 2.76430 2.77465 Alpha virt. eigenvalues -- 2.80026 2.81724 2.82082 2.82593 2.82696 Alpha virt. eigenvalues -- 2.84233 2.87364 2.88698 2.90235 2.93630 Alpha virt. eigenvalues -- 2.94982 2.96160 2.97013 2.97869 3.04009 Alpha virt. eigenvalues -- 3.04860 3.06311 3.07001 3.09372 3.12267 Alpha virt. eigenvalues -- 3.14063 3.15827 3.17883 3.18318 3.20764 Alpha virt. eigenvalues -- 3.25096 3.25899 3.29887 3.32451 3.35464 Alpha virt. eigenvalues -- 3.38301 3.40834 3.41081 3.43623 3.44316 Alpha virt. eigenvalues -- 3.48085 3.50793 3.51221 3.56549 3.66727 Alpha virt. eigenvalues -- 3.80709 3.82620 3.92614 4.02350 4.04089 Alpha virt. eigenvalues -- 4.04721 4.09110 4.10838 4.11623 4.13318 Alpha virt. eigenvalues -- 4.14482 4.16328 4.17691 4.21744 4.23753 Alpha virt. eigenvalues -- 4.27613 4.32030 4.33144 4.38013 4.40169 Alpha virt. eigenvalues -- 4.40759 4.41860 4.46093 4.51120 4.60708 Alpha virt. eigenvalues -- 4.63847 4.69815 4.77197 4.88842 5.22149 Alpha virt. eigenvalues -- 5.48498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.179546 -0.000000 -0.000004 0.022171 -0.000362 0.000000 2 F -0.000000 9.122262 0.000000 0.000000 -0.000000 0.000000 3 F -0.000004 0.000000 9.168752 0.000012 0.000001 -0.000000 4 O 0.022171 0.000000 0.000012 8.209021 0.288506 -0.000049 5 H -0.000362 -0.000000 0.000001 0.288506 0.382708 0.000006 6 N 0.000000 0.000000 -0.000000 -0.000049 0.000006 6.763305 7 N -0.000000 0.000000 -0.000017 0.000143 0.000004 -0.068528 8 N -0.000019 -0.000000 -0.000574 -0.003716 -0.000157 -0.074834 9 N -0.077786 -0.000000 -0.000008 0.000248 0.000008 -0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000002 0.000020 0.000001 0.000002 0.453947 12 C 0.000002 -0.000000 -0.000016 0.003357 -0.000423 0.506430 13 C -0.000181 0.000000 -0.002703 -0.066215 0.008359 0.006059 14 C -0.002075 -0.000021 -0.002379 0.194420 -0.025043 -0.000091 15 C 0.000886 0.004529 -0.064969 -0.036057 -0.005571 -0.000240 16 C -0.000043 -0.043231 0.001950 -0.004341 0.004496 -0.000503 17 C -0.000010 0.271061 0.000199 0.000930 -0.000013 -0.000062 18 C 0.000001 -0.043570 0.001691 -0.000006 -0.000033 0.000001 19 C -0.000002 0.004094 -0.038533 -0.000084 0.000006 0.000003 20 C -0.000069 0.000033 0.232585 0.002633 0.000438 0.000028 21 C -0.072679 0.000000 -0.003338 -0.056161 -0.003920 -0.000002 22 C 0.273644 0.000000 0.000985 -0.007725 0.001361 0.000000 23 C 0.320876 0.000000 0.000000 0.000650 -0.000156 0.000000 24 C -0.065580 0.000000 -0.000000 0.000028 -0.000003 -0.000000 25 C 0.002311 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000129 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000013 0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000143 -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 -0.041887 33 H 0.000029 -0.000000 0.000000 0.005332 -0.000217 -0.030088 34 H -0.000066 -0.001214 -0.000017 0.006989 0.001094 0.000032 35 H -0.000000 0.000224 -0.000012 -0.000000 -0.000000 0.000000 36 H 0.004394 -0.000000 0.020023 0.002794 -0.000038 -0.000000 37 H -0.027456 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000031 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 0.000091 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000022 -0.000000 0.012823 0.003014 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0.000636 -0.000117 16 C -0.001041 0.004162 -0.000000 0.000000 0.000543 0.003521 17 C 0.000132 -0.000202 -0.000000 0.000000 0.000340 0.000014 18 C -0.000129 0.000056 0.000000 0.000000 0.000001 0.000003 19 C 0.000114 -0.000253 -0.000001 0.000000 -0.000004 -0.000030 20 C 0.004659 -0.002834 -0.000023 0.000000 0.000071 -0.000034 21 C -0.000134 0.004860 -0.044474 0.000000 -0.000007 0.000391 22 C -0.000001 -0.000015 0.373676 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110458 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.465872 -0.000000 -0.000000 -0.000000 25 C -0.000000 0.000000 -0.064007 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005313 -0.000099 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000128 -0.000002 -0.000000 0.000000 28 C -0.000000 -0.000000 -0.000005 -0.099974 0.000000 0.000000 29 C -0.000000 0.000000 0.000651 0.000027 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010985 -0.000097 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.901767 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0.001340 0.005245 -0.039312 0.243390 -0.039841 0.004889 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000006 37 H -0.005712 0.002483 0.000104 0.000001 0.000002 -0.000185 38 H -0.036359 0.372357 -0.029381 0.003586 0.000530 0.004489 39 H 0.002946 -0.027564 0.378766 -0.039548 0.004037 0.000574 40 H 0.003121 0.000504 0.004122 -0.040463 0.379439 -0.027896 41 H -0.040250 0.004612 0.000459 0.003758 -0.032861 0.376897 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 0.000029 -0.000066 -0.000000 0.004394 2 F 0.000000 -0.000000 -0.000000 -0.001214 0.000224 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000017 -0.000012 0.020023 4 O 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-0.040250 0.000000 26 C 0.002483 0.372357 -0.027564 0.000504 0.004612 0.000000 27 C 0.000104 -0.029381 0.378766 0.004122 0.000459 -0.000000 28 C 0.000001 0.003586 -0.039548 -0.040463 0.003758 0.000000 29 C 0.000002 0.000530 0.004037 0.379439 -0.032861 -0.000000 30 C -0.000185 0.004489 0.000574 -0.027896 0.376897 -0.000000 31 C 0.000000 -0.000216 -0.006126 -0.006263 -0.000195 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000081 0.000622 37 H 0.452207 0.002484 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002484 0.550850 -0.004696 0.000015 -0.000130 0.000000 39 H -0.000002 -0.004696 0.535582 -0.000131 0.000015 0.000000 40 H 0.000000 0.000015 -0.000131 0.536961 -0.004624 0.000000 41 H -0.000008 -0.000130 0.000015 -0.004624 0.536776 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.506226 43 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.017314 43 1 S 0.000986 2 F -0.000000 3 F 0.000176 4 O -0.001753 5 H -0.000292 6 N 0.000088 7 N 0.002632 8 N -0.035369 9 N -0.000020 10 N 0.000000 11 C -0.000229 12 C -0.000745 13 C 0.383400 14 C -0.038241 15 C 0.006066 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C -0.000008 21 C -0.002297 22 C 0.001046 23 C -0.000002 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C 0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C -0.000000 32 H 0.000006 33 H 0.001128 34 H -0.000007 35 H -0.000000 36 H 0.000044 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017314 43 H 0.519594 Mulliken charges: 1 1 S 0.441106 2 F -0.314165 3 F -0.326648 4 O -0.564143 5 H 0.349445 6 N -0.513418 7 N -0.284323 8 N -0.297193 9 N -0.486069 10 N -0.511572 11 C 0.206366 12 C 0.299156 13 C -0.031775 14 C 0.142198 15 C 0.006326 16 C -0.208030 17 C 0.335671 18 C -0.215618 19 C -0.202400 20 C 0.274439 21 C -0.034666 22 C 0.049330 23 C -0.309966 24 C 0.282148 25 C 0.062846 26 C -0.126328 27 C -0.089326 28 C 0.051211 29 C -0.082356 30 C -0.111431 31 C 0.264725 32 H 0.144370 33 H 0.169523 34 H 0.134063 35 H 0.116832 36 H 0.199438 37 H 0.215273 38 H 0.143518 39 H 0.155779 40 H 0.154863 41 H 0.151998 42 H 0.177722 43 H 0.181083 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.441106 2 F -0.314165 3 F -0.326648 4 O -0.214698 6 N -0.513418 7 N -0.284323 8 N -0.297193 9 N -0.486069 10 N -0.511572 11 C 0.350736 12 C 0.468678 13 C 0.327030 14 C 0.142198 15 C 0.006326 16 C -0.073967 17 C 0.335671 18 C -0.098786 19 C -0.202400 20 C 0.274439 21 C 0.164772 22 C 0.049330 23 C -0.094693 24 C 0.282148 25 C 0.062846 26 C 0.017189 27 C 0.066452 28 C 0.051211 29 C 0.072507 30 C 0.040568 31 C 0.264725 APT charges: 1 1 S 0.568756 2 F -0.835585 3 F -0.343997 4 O -0.529122 5 H 0.238646 6 N -0.626991 7 N -0.309920 8 N -0.415314 9 N 0.207337 10 N -0.607771 11 C 0.316664 12 C 0.435192 13 C 0.585120 14 C -0.062233 15 C 0.457327 16 C -0.284418 17 C 0.794386 18 C 0.737518 19 C -1.069367 20 C 0.093526 21 C 0.835708 22 C -0.288831 23 C -0.736300 24 C -0.243245 25 C 0.183823 26 C -0.173766 27 C 0.057702 28 C -0.084515 29 C -0.004829 30 C -0.212866 31 C 0.499838 32 H 0.070199 33 H 0.122115 34 H 0.115833 35 H -0.113391 36 H 0.077803 37 H 0.185002 38 H 0.089653 39 H 0.053894 40 H 0.058563 41 H 0.107998 42 H 0.062062 43 H -0.012207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.568756 2 F -0.835585 3 F -0.343997 4 O -0.290477 6 N -0.626991 7 N -0.309920 8 N -0.415314 9 N 0.207337 10 N -0.607771 11 C 0.386863 12 C 0.557307 13 C 0.634975 14 C -0.062233 15 C 0.457327 16 C -0.168585 17 C 0.794386 18 C 0.624127 19 C -1.069367 20 C 0.093526 21 C 0.913512 22 C -0.288831 23 C -0.551298 24 C -0.243245 25 C 0.183823 26 C -0.084113 27 C 0.111596 28 C -0.084515 29 C 0.053734 30 C -0.104868 31 C 0.499838 Electronic spatial extent (au): = 101780.0871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9045 Y= -11.0778 Z= 8.9394 Tot= 14.2635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -178.9345 YY= -342.4316 ZZ= -148.8520 XY= -8.5475 XZ= 45.1411 YZ= -25.0950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.4716 YY= -119.0256 ZZ= 74.5540 XY= -8.5475 XZ= 45.1411 YZ= -25.0950 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1128.6924 YYY= -5978.4880 ZZZ= -4780.3172 XYY= -561.8204 XXY= -1385.1583 XXZ= -1127.1506 XZZ= 136.0430 YZZ= -2104.8317 YYZ= -2008.4097 XYZ= 231.2311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7472.2999 YYYY= -84631.1042 ZZZZ= -105821.5901 XXXY= -8290.8253 XXXZ= -5343.3457 YYYX= -10768.8922 YYYZ= -38130.2881 ZZZX= -195.4349 ZZZY= -49130.2965 XXYY= -12367.3038 XXZZ= -12202.5628 YYZZ= -34336.4187 XXYZ= -8880.2841 YYXZ= -798.0150 ZZXY= 470.6981 N-N= 2.822164458197D+03 E-N=-9.752590879046D+03 KE= 1.743618395466D+03 Exact polarizability: 219.935 -61.684 519.199 20.491-300.4921156.382 Approx polarizability: 288.521-164.4871060.298 177.253-849.4631839.318 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 --- -0.0019 -0.0017 0.0009 2.7583 5.2131 10.8247 Low frequencies --- 13.6168 19.1984 28.4177 Diagonal vibrational polarizability: 283.5025206 230.0485526 482.4487857 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 -- 13.4856 19.1423 28.3622 Red. masses -- 9.0889 3.9327 9.1003 Frc consts -- 0.0010 0.0008 0.0043 IR Inten -- 1.1012 0.0065 3.5551 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.02 0.01 -0.01 0.00 -0.00 0.18 0.05 0.04 2 9 -0.20 0.03 0.26 0.03 -0.06 -0.03 0.11 0.06 -0.11 3 9 0.15 -0.04 -0.02 -0.06 0.01 0.00 -0.06 0.07 0.04 4 8 0.10 -0.03 -0.00 0.01 0.00 0.00 -0.06 0.06 0.02 5 1 0.10 -0.03 0.03 0.02 -0.01 -0.00 -0.07 0.08 0.06 6 7 -0.08 0.03 -0.12 0.03 0.03 0.01 -0.15 -0.21 0.05 7 7 -0.01 0.01 -0.07 -0.01 0.03 0.01 -0.13 -0.13 -0.10 8 7 0.02 -0.01 -0.09 0.00 0.03 0.01 -0.08 -0.07 -0.02 9 7 0.11 -0.01 -0.00 -0.01 -0.00 0.00 0.07 0.04 0.04 10 7 -0.22 0.04 -0.11 0.05 0.01 0.02 -0.25 -0.11 -0.01 11 6 -0.08 0.03 -0.09 0.01 0.03 0.01 -0.17 -0.21 -0.06 12 6 -0.02 0.01 -0.11 0.03 0.03 0.01 -0.09 -0.11 0.06 13 6 0.10 -0.03 -0.07 -0.01 0.03 0.01 -0.04 0.03 -0.03 14 6 0.11 -0.03 -0.00 -0.01 0.01 0.00 -0.04 0.06 0.00 15 6 0.05 -0.02 0.06 -0.01 -0.01 -0.01 -0.03 0.06 -0.01 16 6 -0.04 -0.00 0.13 0.01 -0.03 -0.01 0.02 0.06 -0.04 17 6 -0.11 0.01 0.19 0.01 -0.04 -0.02 0.06 0.06 -0.08 18 6 -0.09 0.01 0.20 -0.02 -0.04 -0.03 0.07 0.06 -0.08 19 6 0.00 -0.00 0.12 -0.04 -0.03 -0.02 0.02 0.06 -0.04 20 6 0.07 -0.02 0.06 -0.04 -0.01 -0.01 -0.02 0.06 -0.00 21 6 0.15 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.07 0.01 22 6 0.12 -0.02 0.01 -0.01 0.00 0.00 0.07 0.06 0.03 23 6 0.04 -0.01 -0.01 -0.01 -0.00 -0.00 0.21 0.04 0.05 24 6 0.05 -0.01 -0.01 -0.02 -0.00 -0.00 0.13 0.03 0.05 25 6 0.01 0.01 -0.03 -0.01 -0.00 0.00 0.09 0.01 0.04 26 6 -0.11 0.01 -0.05 -0.23 -0.02 -0.05 0.02 -0.02 0.01 27 6 -0.16 0.02 -0.07 -0.22 -0.02 -0.05 -0.06 -0.04 -0.00 28 6 -0.10 0.02 -0.07 0.02 0.00 0.01 -0.06 -0.05 0.02 29 6 0.01 0.02 -0.05 0.24 0.02 0.07 0.03 -0.02 0.06 30 6 0.07 0.01 -0.03 0.23 0.02 0.06 0.10 0.00 0.07 31 6 -0.17 0.03 -0.09 0.04 0.01 0.01 -0.16 -0.08 0.00 32 1 -0.12 0.05 -0.09 0.00 0.03 0.01 -0.22 -0.28 -0.10 33 1 0.00 -0.00 -0.13 0.04 0.03 0.01 -0.06 -0.08 0.14 34 1 -0.07 -0.00 0.13 0.03 -0.03 -0.01 0.02 0.06 -0.04 35 1 -0.15 0.03 0.27 -0.02 -0.05 -0.04 0.11 0.06 -0.13 36 1 0.19 -0.03 0.01 -0.03 0.00 0.00 -0.04 0.07 0.01 37 1 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.29 0.03 0.06 38 1 -0.16 0.00 -0.05 -0.43 -0.04 -0.10 0.01 -0.02 -0.01 39 1 -0.25 0.02 -0.08 -0.39 -0.03 -0.10 -0.12 -0.06 -0.03 40 1 0.06 0.03 -0.05 0.43 0.04 0.11 0.03 -0.03 0.07 41 1 0.16 0.01 -0.01 0.40 0.03 0.10 0.16 0.02 0.09 42 1 0.12 -0.04 -0.06 -0.03 0.03 0.01 -0.04 0.05 -0.11 43 1 0.12 -0.05 -0.11 -0.00 0.04 0.01 -0.03 0.07 -0.00 4 5 6 A A A Frequencies -- 31.3609 41.9476 47.5417 Red. masses -- 8.3228 6.5676 9.8581 Frc consts -- 0.0048 0.0068 0.0131 IR Inten -- 0.3797 2.3857 3.5446 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.05 -0.06 0.13 -0.04 0.05 0.05 -0.13 0.01 2 9 -0.19 0.03 0.12 -0.15 0.08 -0.01 0.10 0.14 -0.11 3 9 -0.03 0.07 -0.06 0.02 -0.06 -0.05 -0.15 0.01 0.23 4 8 0.01 0.06 -0.03 -0.15 -0.04 -0.04 0.00 -0.03 -0.07 5 1 0.02 0.05 -0.04 -0.15 -0.02 0.03 0.00 -0.04 -0.06 6 7 0.31 -0.22 0.15 0.08 0.09 -0.00 0.12 -0.04 0.04 7 7 0.04 -0.12 -0.07 0.17 0.02 0.13 -0.12 -0.01 -0.03 8 7 0.05 -0.03 0.03 -0.03 -0.02 0.05 -0.00 0.01 0.00 9 7 -0.03 0.04 -0.03 -0.06 -0.04 -0.01 -0.01 -0.13 -0.02 10 7 0.04 -0.10 0.02 -0.09 0.06 -0.05 0.03 0.28 -0.15 11 6 0.20 -0.23 0.01 0.23 0.09 0.10 -0.04 -0.04 -0.01 12 6 0.22 -0.10 0.16 -0.08 0.02 -0.03 0.14 -0.01 0.04 13 6 -0.01 0.08 -0.01 -0.10 -0.09 0.05 -0.02 0.02 -0.01 14 6 -0.01 0.07 -0.03 -0.12 -0.04 -0.03 -0.02 -0.03 -0.01 15 6 -0.03 0.05 -0.02 -0.07 -0.02 -0.05 -0.03 0.01 0.03 16 6 -0.07 0.05 0.02 -0.12 0.02 -0.03 0.04 0.05 -0.06 17 6 -0.14 0.04 0.06 -0.09 0.05 -0.03 0.02 0.10 -0.01 18 6 -0.15 0.04 0.06 0.00 0.05 -0.06 -0.09 0.10 0.15 19 6 -0.10 0.05 0.01 0.05 0.01 -0.07 -0.15 0.07 0.23 20 6 -0.05 0.05 -0.03 0.00 -0.02 -0.06 -0.11 0.03 0.16 21 6 -0.02 0.07 -0.03 -0.14 -0.04 -0.03 -0.02 -0.10 0.01 22 6 -0.02 0.06 -0.04 -0.05 -0.04 -0.00 0.00 -0.13 -0.01 23 6 -0.00 0.03 -0.06 0.20 -0.03 0.07 0.06 -0.12 0.01 24 6 -0.01 0.03 -0.04 0.07 -0.03 0.03 0.02 -0.12 -0.00 25 6 -0.01 0.01 -0.03 0.06 -0.02 0.02 0.01 -0.07 -0.02 26 6 -0.01 -0.02 -0.05 0.02 -0.00 0.03 0.00 -0.01 0.02 27 6 0.00 -0.04 -0.04 -0.01 0.02 0.01 0.00 0.06 -0.00 28 6 0.01 -0.04 -0.01 0.00 0.02 -0.01 0.01 0.08 -0.08 29 6 0.01 -0.02 0.01 0.05 0.01 -0.01 0.02 0.01 -0.13 30 6 0.00 0.00 -0.00 0.08 -0.01 0.00 0.01 -0.06 -0.10 31 6 0.03 -0.07 0.01 -0.05 0.04 -0.03 0.02 0.17 -0.12 32 1 0.23 -0.32 -0.03 0.39 0.14 0.14 -0.10 -0.06 -0.03 33 1 0.26 -0.05 0.25 -0.23 -0.01 -0.10 0.25 -0.00 0.08 34 1 -0.07 0.05 0.02 -0.18 0.02 -0.01 0.12 0.05 -0.16 35 1 -0.20 0.03 0.11 0.03 0.08 -0.06 -0.11 0.12 0.19 36 1 -0.03 0.07 -0.03 -0.20 -0.03 -0.05 -0.06 -0.10 0.05 37 1 0.00 0.03 -0.07 0.33 -0.02 0.10 0.09 -0.12 0.03 38 1 -0.02 -0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.02 0.08 39 1 -0.00 -0.06 -0.05 -0.04 0.03 0.01 -0.00 0.11 0.04 40 1 0.02 -0.02 0.04 0.06 0.01 -0.03 0.02 0.02 -0.19 41 1 0.00 0.02 0.01 0.10 -0.02 0.00 0.02 -0.11 -0.14 42 1 -0.04 0.11 -0.08 -0.06 -0.11 0.11 -0.07 0.03 -0.01 43 1 -0.01 0.15 0.07 -0.16 -0.14 0.05 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 60.4058 73.6958 90.2534 Red. masses -- 10.0387 6.0791 8.1417 Frc consts -- 0.0216 0.0195 0.0391 IR Inten -- 0.6324 0.3839 0.7467 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 0.00 0.05 0.04 0.03 0.00 -0.03 -0.02 -0.10 2 9 -0.03 0.03 0.05 0.08 -0.03 -0.04 -0.05 -0.09 0.12 3 9 0.09 -0.00 -0.04 -0.10 0.04 0.07 -0.04 0.12 -0.03 4 8 0.04 0.02 0.01 0.00 0.01 0.02 0.06 0.11 0.05 5 1 0.04 -0.01 0.08 0.00 0.03 0.00 0.07 0.08 -0.01 6 7 -0.09 -0.03 0.03 -0.13 -0.04 -0.06 -0.20 -0.05 0.13 7 7 -0.08 -0.01 -0.01 0.30 -0.06 -0.00 0.14 0.00 0.04 8 7 0.01 0.01 0.02 -0.00 -0.05 -0.04 0.02 0.06 0.09 9 7 -0.22 -0.02 -0.05 0.02 0.03 -0.01 0.02 -0.08 0.04 10 7 0.38 0.04 0.09 0.09 -0.05 0.04 -0.01 0.24 -0.17 11 6 -0.13 -0.03 -0.00 0.22 -0.05 -0.02 0.00 -0.06 0.07 12 6 -0.00 -0.01 0.04 -0.25 -0.04 -0.07 -0.18 0.03 0.14 13 6 0.02 0.02 0.02 0.03 -0.02 -0.04 0.02 0.15 0.07 14 6 0.02 0.02 0.01 0.03 0.01 -0.00 0.02 0.11 0.05 15 6 0.02 0.01 0.01 0.02 0.01 0.00 0.01 0.08 0.02 16 6 -0.01 0.02 0.04 0.08 -0.01 -0.03 -0.00 0.03 0.08 17 6 0.01 0.02 0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 18 6 0.07 0.02 -0.02 -0.13 -0.01 0.11 0.06 -0.03 -0.10 19 6 0.10 0.01 -0.05 -0.17 0.01 0.14 0.06 0.01 -0.14 20 6 0.07 0.01 -0.02 -0.08 0.02 0.07 0.02 0.07 -0.05 21 6 -0.05 0.02 -0.01 0.06 0.02 -0.00 -0.00 0.07 0.05 22 6 -0.04 0.00 -0.01 0.05 0.03 -0.00 0.01 -0.01 0.01 23 6 0.14 -0.01 0.02 -0.00 0.03 -0.01 -0.03 -0.11 -0.08 24 6 -0.13 -0.03 -0.04 -0.01 0.03 -0.02 0.01 -0.13 -0.01 25 6 -0.22 -0.03 -0.06 -0.05 0.03 -0.03 0.03 -0.14 -0.00 26 6 -0.22 -0.03 -0.06 -0.05 0.01 -0.04 0.03 -0.11 0.02 27 6 -0.15 -0.02 -0.04 -0.04 -0.00 -0.03 0.03 -0.06 0.01 28 6 -0.08 -0.01 -0.03 -0.03 -0.00 -0.01 0.03 -0.05 -0.05 29 6 -0.15 -0.02 -0.05 -0.05 0.01 -0.00 0.04 -0.09 -0.08 30 6 -0.22 -0.03 -0.07 -0.06 0.02 -0.01 0.04 -0.13 -0.05 31 6 0.15 0.01 0.03 0.03 -0.02 0.01 0.01 0.07 -0.10 32 1 -0.20 -0.05 -0.02 0.40 -0.05 0.01 0.05 -0.12 0.04 33 1 0.05 0.00 0.06 -0.52 -0.03 -0.11 -0.31 0.06 0.18 34 1 -0.06 0.02 0.08 0.17 -0.01 -0.09 -0.03 0.03 0.14 35 1 0.09 0.03 -0.03 -0.19 -0.03 0.16 0.09 -0.06 -0.15 36 1 -0.16 0.02 -0.03 0.06 0.02 -0.00 -0.01 0.06 0.10 37 1 0.29 -0.02 0.05 -0.02 0.03 -0.02 -0.05 -0.14 -0.13 38 1 -0.26 -0.03 -0.06 -0.05 0.02 -0.05 0.03 -0.11 0.05 39 1 -0.12 -0.01 -0.03 -0.03 -0.01 -0.03 0.03 -0.02 0.04 40 1 -0.11 -0.02 -0.04 -0.05 0.01 0.01 0.04 -0.08 -0.11 41 1 -0.24 -0.04 -0.07 -0.06 0.03 -0.01 0.04 -0.17 -0.08 42 1 0.02 0.02 0.01 0.03 -0.01 -0.08 -0.02 0.17 -0.00 43 1 0.02 0.03 0.02 0.04 0.01 -0.02 0.03 0.21 0.12 10 11 12 A A A Frequencies -- 100.1870 129.5566 137.6505 Red. masses -- 6.8020 8.3046 9.8152 Frc consts -- 0.0402 0.0821 0.1096 IR Inten -- 3.5924 1.7067 3.8384 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.05 -0.02 0.06 -0.04 0.02 0.05 0.01 2 9 -0.03 -0.01 0.03 0.05 -0.02 -0.09 0.16 -0.03 -0.06 3 9 -0.11 0.04 0.09 0.10 0.01 -0.19 0.20 0.01 -0.18 4 8 -0.01 0.01 0.00 -0.18 0.03 0.04 0.01 0.03 0.04 5 1 -0.02 -0.00 0.10 -0.20 0.12 0.02 0.01 0.03 0.07 6 7 0.18 -0.01 -0.10 0.05 0.05 0.01 0.11 -0.02 -0.10 7 7 -0.01 0.01 -0.16 -0.08 -0.01 0.11 -0.03 -0.01 -0.13 8 7 -0.13 0.03 -0.15 0.00 -0.06 0.05 -0.10 -0.00 -0.13 9 7 0.15 -0.03 0.09 0.28 0.03 0.12 -0.27 0.01 -0.00 10 7 0.08 0.08 0.05 0.19 0.19 -0.01 -0.15 0.30 -0.08 11 6 0.18 -0.02 -0.13 -0.05 0.05 0.07 0.09 -0.02 -0.11 12 6 -0.00 0.02 -0.12 0.07 -0.03 -0.00 -0.01 -0.01 -0.11 13 6 -0.07 0.06 -0.14 -0.02 -0.13 0.05 -0.00 0.01 -0.10 14 6 -0.03 0.01 0.02 -0.06 0.01 0.00 0.02 0.03 0.03 15 6 -0.09 0.03 0.07 -0.00 0.02 -0.04 -0.01 0.03 0.05 16 6 -0.10 0.02 0.09 0.02 0.01 -0.06 0.00 0.01 0.05 17 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.02 -0.01 0.03 18 6 0.15 -0.00 -0.15 -0.14 -0.00 0.05 -0.09 -0.00 0.11 19 6 0.12 0.00 -0.13 -0.13 -0.00 0.03 -0.07 -0.00 0.07 20 6 -0.03 0.02 0.01 -0.01 0.01 -0.06 0.03 0.02 0.00 21 6 0.11 -0.02 0.07 0.08 0.06 0.03 -0.05 0.05 0.01 22 6 0.12 -0.03 0.08 0.17 0.07 0.06 -0.16 0.05 -0.00 23 6 -0.06 -0.03 0.04 0.02 0.00 -0.03 0.00 -0.01 0.01 24 6 0.02 -0.03 0.06 0.16 -0.01 0.05 -0.15 -0.03 0.01 25 6 -0.03 -0.03 0.05 0.05 -0.06 0.04 -0.07 -0.08 0.07 26 6 -0.06 -0.02 0.05 -0.04 -0.07 0.01 0.01 -0.09 0.08 27 6 -0.08 -0.01 0.05 -0.14 -0.09 -0.01 0.09 -0.11 0.12 28 6 -0.07 -0.01 0.04 -0.15 -0.09 -0.01 0.10 -0.11 0.15 29 6 -0.08 -0.02 0.02 -0.14 -0.08 -0.00 0.08 -0.10 0.15 30 6 -0.06 -0.03 0.03 -0.04 -0.07 0.02 -0.01 -0.08 0.12 31 6 -0.00 0.03 0.04 -0.02 0.00 -0.00 0.01 0.01 0.08 32 1 0.30 -0.04 -0.13 -0.09 0.11 0.10 0.16 -0.03 -0.11 33 1 -0.06 0.03 -0.11 0.14 -0.06 -0.04 -0.04 -0.00 -0.11 34 1 -0.17 0.02 0.15 0.07 0.01 -0.09 0.04 0.01 0.05 35 1 0.28 0.00 -0.28 -0.21 -0.01 0.11 -0.17 -0.02 0.18 36 1 0.15 -0.03 0.10 0.16 0.06 0.02 -0.06 0.06 -0.00 37 1 -0.16 -0.03 0.01 -0.09 -0.01 -0.09 0.12 -0.03 0.01 38 1 -0.05 -0.02 0.07 0.00 -0.07 0.02 -0.02 -0.09 0.06 39 1 -0.08 -0.00 0.05 -0.17 -0.09 -0.02 0.12 -0.13 0.11 40 1 -0.09 -0.02 0.01 -0.18 -0.09 -0.01 0.11 -0.10 0.17 41 1 -0.06 -0.04 0.03 -0.02 -0.06 0.03 -0.04 -0.06 0.13 42 1 -0.10 0.07 -0.19 0.08 -0.17 0.13 0.04 0.00 -0.12 43 1 0.02 0.11 -0.17 -0.12 -0.23 0.04 0.04 -0.00 -0.15 13 14 15 A A A Frequencies -- 163.2027 166.3900 180.7190 Red. masses -- 8.3922 8.5548 8.6872 Frc consts -- 0.1317 0.1395 0.1672 IR Inten -- 14.0869 16.4551 4.9074 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.14 -0.09 -0.02 0.05 0.02 0.06 -0.09 0.08 2 9 -0.03 -0.07 0.14 -0.19 0.13 -0.03 -0.09 -0.06 0.10 3 9 -0.16 0.01 0.24 -0.11 -0.13 0.11 -0.11 0.25 -0.06 4 8 -0.17 -0.00 0.10 0.18 -0.07 -0.08 -0.10 0.03 -0.16 5 1 -0.19 0.10 0.09 0.21 -0.16 -0.17 -0.14 0.12 0.03 6 7 0.08 0.05 -0.08 -0.10 -0.02 0.01 -0.03 0.02 -0.07 7 7 -0.08 -0.05 0.10 0.09 0.01 -0.03 0.03 -0.05 0.05 8 7 -0.03 -0.13 0.01 0.14 0.04 0.01 0.13 -0.10 0.01 9 7 -0.08 0.11 -0.04 0.03 0.07 -0.01 0.00 -0.07 0.00 10 7 -0.03 0.11 -0.14 0.02 0.30 -0.02 -0.13 0.01 0.06 11 6 -0.01 0.06 0.04 -0.05 -0.02 -0.03 -0.07 0.03 0.00 12 6 0.06 -0.08 -0.10 0.03 0.02 0.03 0.10 -0.06 -0.07 13 6 -0.00 -0.20 0.02 0.07 0.06 -0.01 0.08 -0.13 0.01 14 6 -0.02 -0.02 0.03 0.05 -0.05 -0.08 0.03 0.00 -0.06 15 6 0.02 -0.00 0.05 0.05 -0.10 -0.14 0.14 0.12 -0.11 16 6 0.05 -0.03 0.06 0.05 -0.06 -0.18 0.18 0.10 -0.13 17 6 0.05 -0.04 0.05 -0.02 0.02 -0.09 0.02 0.02 -0.06 18 6 0.13 -0.04 -0.03 0.03 0.02 -0.04 -0.07 0.02 -0.08 19 6 0.07 -0.00 0.01 0.03 -0.02 -0.01 -0.06 0.03 -0.11 20 6 -0.02 -0.00 0.08 0.00 -0.10 -0.04 0.02 0.13 -0.09 21 6 0.03 0.10 -0.01 -0.02 -0.04 -0.08 0.08 -0.07 0.00 22 6 -0.03 0.13 -0.03 0.01 0.03 -0.02 0.08 -0.08 0.02 23 6 0.02 0.08 -0.10 -0.00 0.08 0.02 -0.12 -0.05 0.04 24 6 -0.05 0.07 -0.07 0.03 0.09 0.01 -0.11 -0.04 0.01 25 6 -0.03 0.01 -0.06 0.01 0.03 0.04 -0.11 -0.01 0.02 26 6 0.02 -0.04 -0.10 0.01 -0.03 0.00 -0.06 0.01 0.06 27 6 0.06 -0.09 -0.07 -0.03 -0.14 0.04 0.05 0.03 0.09 28 6 0.07 -0.10 -0.03 -0.06 -0.16 0.13 0.09 0.03 0.10 29 6 0.04 -0.05 0.01 -0.06 -0.10 0.17 0.05 0.01 0.08 30 6 -0.01 -0.00 -0.02 -0.03 0.01 0.14 -0.06 -0.01 0.05 31 6 0.04 -0.06 -0.05 -0.04 -0.05 0.10 0.03 0.03 0.09 32 1 -0.03 0.16 0.09 -0.11 -0.05 -0.05 -0.16 0.09 0.03 33 1 0.12 -0.13 -0.19 0.03 0.04 0.06 0.16 -0.10 -0.13 34 1 0.05 -0.02 0.07 0.02 -0.06 -0.22 0.26 0.10 -0.13 35 1 0.18 -0.05 -0.09 0.03 0.06 -0.01 -0.14 -0.01 -0.03 36 1 0.08 0.10 -0.05 -0.07 -0.04 -0.13 0.08 -0.07 0.03 37 1 0.06 0.06 -0.11 -0.03 0.09 0.02 -0.19 -0.04 0.04 38 1 0.01 -0.03 -0.15 0.04 -0.02 -0.06 -0.09 0.01 0.07 39 1 0.09 -0.12 -0.09 -0.02 -0.21 -0.02 0.09 0.03 0.10 40 1 0.05 -0.06 0.06 -0.09 -0.11 0.24 0.09 0.02 0.07 41 1 -0.03 0.02 -0.00 -0.04 0.08 0.20 -0.10 -0.00 0.04 42 1 0.11 -0.24 0.08 -0.02 0.09 -0.03 0.14 -0.15 0.05 43 1 -0.08 -0.30 -0.01 0.08 0.13 0.04 -0.01 -0.19 0.02 16 17 18 A A A Frequencies -- 190.1377 225.3890 247.4581 Red. masses -- 7.7267 7.4231 6.9644 Frc consts -- 0.1646 0.2222 0.2513 IR Inten -- 5.5914 7.6552 4.6278 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.03 -0.02 -0.02 -0.09 0.13 -0.01 -0.06 0.11 2 9 0.01 -0.09 0.13 0.13 -0.06 -0.01 -0.07 -0.03 0.11 3 9 -0.02 0.13 0.03 0.01 0.11 -0.05 0.07 -0.01 0.02 4 8 -0.01 0.01 -0.07 -0.00 -0.04 -0.15 -0.10 0.01 0.10 5 1 -0.01 0.05 -0.08 -0.02 -0.06 0.08 -0.11 0.07 0.02 6 7 0.01 -0.00 -0.07 -0.04 -0.00 0.04 0.07 -0.02 0.08 7 7 0.00 -0.02 -0.04 0.03 0.00 0.04 -0.12 0.06 -0.07 8 7 0.01 -0.03 -0.05 0.04 0.00 0.04 -0.23 0.11 -0.03 9 7 -0.14 -0.02 -0.05 0.03 0.03 -0.10 0.05 0.01 -0.00 10 7 0.16 0.02 0.08 0.04 0.11 -0.13 0.02 0.01 -0.11 11 6 0.00 -0.00 -0.05 -0.02 -0.00 0.04 0.07 -0.02 -0.01 12 6 0.02 -0.02 -0.07 0.00 -0.00 0.04 -0.13 0.07 0.06 13 6 0.04 -0.03 -0.03 -0.02 -0.00 0.02 -0.09 0.07 0.00 14 6 0.04 -0.00 -0.01 -0.01 -0.05 -0.03 -0.06 0.01 0.04 15 6 0.09 0.07 -0.01 -0.09 0.06 0.11 0.13 -0.01 -0.10 16 6 0.13 0.04 -0.00 -0.17 0.06 0.19 0.28 -0.02 -0.20 17 6 0.06 -0.01 0.03 -0.04 0.02 0.07 0.09 -0.01 -0.05 18 6 0.02 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 0.07 19 6 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.03 -0.01 0.02 20 6 0.05 0.07 0.01 -0.04 0.07 0.04 0.10 -0.01 -0.04 21 6 -0.11 -0.03 -0.04 0.03 -0.12 -0.03 -0.07 -0.01 0.02 22 6 -0.24 -0.03 -0.07 0.02 -0.10 -0.03 0.03 -0.05 0.02 23 6 0.26 0.00 0.09 -0.05 0.09 0.10 -0.06 0.03 0.07 24 6 0.16 0.00 0.05 0.00 0.12 -0.04 -0.01 0.05 0.00 25 6 0.19 0.01 0.06 0.03 0.15 -0.08 -0.01 0.07 -0.04 26 6 0.08 0.01 0.05 0.06 0.04 -0.18 0.01 0.00 -0.10 27 6 -0.13 0.00 -0.00 0.03 -0.13 -0.14 0.03 -0.06 -0.09 28 6 -0.21 -0.01 -0.02 -0.01 -0.15 -0.03 0.03 -0.07 -0.06 29 6 -0.12 -0.01 -0.01 -0.02 -0.03 0.07 0.01 -0.01 -0.01 30 6 0.09 0.00 0.05 0.01 0.13 0.01 -0.01 0.06 -0.03 31 6 -0.11 0.00 0.00 0.01 -0.15 -0.04 0.04 -0.08 -0.07 32 1 -0.01 0.01 -0.04 -0.04 -0.00 0.04 0.20 -0.09 -0.03 33 1 0.03 -0.03 -0.09 0.00 0.00 0.05 -0.19 0.11 0.13 34 1 0.17 0.04 -0.01 -0.21 0.06 0.24 0.36 -0.02 -0.24 35 1 -0.04 -0.03 0.05 0.08 0.01 -0.10 -0.15 -0.01 0.19 36 1 -0.09 -0.03 -0.02 0.06 -0.12 -0.01 -0.15 -0.01 0.05 37 1 0.50 0.01 0.17 -0.09 0.14 0.16 -0.13 0.06 0.10 38 1 0.13 0.02 0.08 0.11 0.06 -0.29 0.03 0.02 -0.16 39 1 -0.20 -0.01 -0.02 0.05 -0.21 -0.21 0.04 -0.09 -0.10 40 1 -0.17 -0.01 -0.03 -0.05 -0.06 0.20 -0.00 -0.02 0.07 41 1 0.15 0.01 0.06 -0.01 0.21 0.08 -0.02 0.08 -0.02 42 1 0.05 -0.03 -0.03 -0.06 0.01 0.03 -0.13 0.08 0.01 43 1 0.05 -0.04 -0.04 -0.03 0.02 0.05 0.01 0.08 -0.08 19 20 21 A A A Frequencies -- 278.4565 287.0870 297.2204 Red. masses -- 9.4299 6.1798 6.7463 Frc consts -- 0.4308 0.3001 0.3511 IR Inten -- 7.4110 3.8142 3.5396 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.15 -0.15 -0.02 0.04 -0.03 0.04 -0.05 2 9 -0.10 0.17 -0.12 -0.03 0.04 -0.04 0.01 0.02 0.02 3 9 -0.09 0.11 -0.11 -0.02 -0.00 -0.02 -0.02 0.13 -0.04 4 8 0.21 0.02 0.34 -0.04 0.03 0.13 0.32 -0.11 -0.12 5 1 0.25 -0.10 0.20 -0.04 0.09 -0.03 0.38 -0.37 -0.16 6 7 0.03 0.03 -0.11 -0.03 -0.00 -0.02 0.08 0.03 0.00 7 7 -0.01 -0.08 0.07 0.06 0.01 -0.04 -0.17 -0.07 0.15 8 7 0.02 -0.14 -0.00 0.10 0.02 -0.01 -0.24 -0.13 0.04 9 7 -0.13 0.00 0.04 0.04 0.00 0.03 0.10 0.03 0.03 10 7 0.11 -0.05 -0.11 -0.12 -0.02 -0.09 -0.06 -0.00 -0.00 11 6 -0.01 0.04 0.01 -0.02 -0.01 -0.04 0.04 0.04 0.11 12 6 0.04 -0.09 -0.12 0.06 0.01 -0.01 -0.13 -0.09 -0.03 13 6 0.08 -0.03 0.01 0.04 0.00 -0.01 -0.05 -0.00 0.04 14 6 0.08 0.06 0.11 0.03 0.02 0.03 0.01 -0.07 0.00 15 6 0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.01 16 6 -0.02 -0.00 -0.04 -0.02 -0.01 -0.00 0.02 0.02 0.00 17 6 -0.02 0.02 -0.06 -0.02 -0.00 -0.01 0.02 0.02 0.00 18 6 -0.03 0.01 -0.06 -0.01 -0.00 -0.02 0.01 0.02 -0.00 19 6 -0.06 -0.01 -0.05 -0.02 -0.00 -0.01 0.01 -0.00 0.00 20 6 -0.04 -0.00 -0.05 -0.02 -0.01 -0.01 0.02 0.02 0.01 21 6 0.02 0.07 0.10 0.07 0.01 0.05 -0.09 -0.05 -0.05 22 6 -0.04 0.01 0.07 -0.04 -0.01 0.01 0.01 0.02 0.01 23 6 -0.12 -0.00 0.10 0.30 0.02 0.14 0.08 0.02 -0.02 24 6 -0.08 -0.00 0.04 0.13 0.02 0.06 0.08 0.01 0.01 25 6 0.06 -0.01 0.03 -0.10 0.00 -0.02 -0.03 -0.01 -0.01 26 6 0.11 -0.04 -0.00 -0.18 -0.03 -0.07 -0.09 -0.01 -0.02 27 6 0.00 -0.04 -0.05 0.01 -0.02 -0.02 -0.01 0.01 0.01 28 6 -0.08 -0.05 -0.14 0.21 -0.01 0.01 0.09 0.02 0.03 29 6 0.02 -0.01 -0.08 0.00 -0.00 -0.02 -0.01 -0.00 0.00 30 6 0.12 -0.00 -0.03 -0.18 -0.01 -0.07 -0.09 -0.01 -0.02 31 6 -0.06 -0.05 -0.16 0.19 -0.01 -0.00 0.08 0.02 0.03 32 1 -0.04 0.13 0.06 -0.07 -0.02 -0.05 0.16 0.12 0.18 33 1 0.08 -0.15 -0.21 0.08 0.02 0.00 -0.18 -0.13 -0.13 34 1 -0.05 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.02 0.01 35 1 -0.03 0.00 -0.07 0.01 -0.01 -0.04 -0.01 0.02 0.01 36 1 -0.06 0.07 0.12 0.19 0.01 0.12 -0.13 -0.04 -0.15 37 1 -0.17 0.02 0.11 0.51 0.03 0.21 0.09 0.01 -0.03 38 1 0.19 -0.03 -0.01 -0.31 -0.04 -0.12 -0.15 -0.01 -0.03 39 1 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 40 1 0.01 -0.01 -0.05 -0.01 -0.01 0.00 -0.01 0.00 -0.01 41 1 0.18 -0.04 -0.05 -0.27 -0.02 -0.10 -0.14 -0.02 -0.03 42 1 0.15 -0.03 -0.12 0.05 0.00 0.00 -0.07 0.03 -0.13 43 1 0.07 -0.01 0.04 0.04 0.00 -0.01 0.00 0.08 0.07 22 23 24 A A A Frequencies -- 314.1167 342.3650 362.2912 Red. masses -- 10.4510 7.5299 4.7568 Frc consts -- 0.6076 0.5200 0.3679 IR Inten -- 11.0274 30.0504 18.5033 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.21 -0.17 0.01 0.05 -0.06 -0.03 0.00 0.01 2 9 -0.02 0.06 -0.03 -0.07 0.15 -0.07 -0.05 0.01 -0.02 3 9 -0.03 0.01 -0.03 -0.06 0.29 -0.10 0.01 -0.13 -0.01 4 8 0.01 0.06 0.35 -0.10 -0.24 0.05 0.02 0.11 -0.18 5 1 0.03 0.10 -0.08 -0.12 -0.15 0.06 0.00 0.16 -0.11 6 7 0.04 0.02 0.01 -0.01 -0.03 0.10 0.04 0.01 0.05 7 7 -0.06 -0.02 0.05 -0.00 0.09 -0.08 -0.09 -0.00 0.06 8 7 -0.08 -0.04 0.01 -0.03 0.14 -0.01 -0.12 -0.01 0.02 9 7 0.03 -0.13 -0.19 -0.07 0.03 -0.03 -0.13 -0.00 -0.02 10 7 -0.05 0.13 0.16 0.01 0.00 0.03 0.03 -0.00 -0.01 11 6 0.01 0.02 0.04 0.02 -0.04 -0.02 0.03 0.01 0.07 12 6 -0.04 -0.02 -0.01 -0.04 0.10 0.11 -0.08 -0.01 0.04 13 6 0.02 0.01 0.01 -0.02 -0.08 0.01 0.06 -0.01 0.02 14 6 0.04 0.08 0.04 0.03 -0.24 0.04 0.08 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.07 0.06 -0.02 0.02 0.01 16 6 -0.01 -0.02 0.01 0.01 -0.05 0.02 0.03 -0.01 -0.04 17 6 -0.01 -0.00 0.01 0.02 -0.05 0.00 0.00 -0.01 -0.04 18 6 0.01 -0.01 -0.01 0.05 -0.06 0.01 0.00 -0.01 -0.06 19 6 -0.02 0.03 -0.02 0.02 -0.13 0.03 -0.06 0.01 -0.01 20 6 -0.02 0.00 -0.03 0.05 -0.05 0.06 -0.07 -0.01 -0.00 21 6 0.08 0.05 0.01 0.20 -0.11 0.00 0.33 -0.00 0.12 22 6 0.05 -0.16 -0.16 -0.02 0.03 -0.00 -0.01 0.00 0.01 23 6 0.08 -0.07 -0.13 0.05 0.02 -0.04 0.08 0.00 0.04 24 6 0.03 -0.03 -0.12 -0.04 0.00 -0.03 -0.07 -0.00 -0.01 25 6 0.02 0.15 -0.11 -0.00 -0.03 -0.00 -0.02 0.01 -0.00 26 6 0.02 0.16 -0.10 0.02 -0.01 0.02 0.03 0.00 0.00 27 6 0.01 0.03 -0.03 0.01 0.01 0.02 0.03 -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 0.02 0.16 0.01 -0.01 -0.00 0.01 0.01 0.00 30 6 -0.02 0.14 0.08 0.03 -0.02 0.01 0.04 0.01 0.01 31 6 -0.06 -0.03 0.21 -0.04 0.02 0.00 -0.05 -0.01 -0.02 32 1 0.05 0.05 0.06 0.06 -0.13 -0.06 0.10 0.02 0.08 33 1 -0.05 -0.04 -0.03 -0.07 0.16 0.22 -0.12 -0.01 0.03 34 1 -0.02 -0.02 0.02 0.01 -0.05 0.04 0.06 -0.00 -0.08 35 1 0.02 -0.03 -0.05 0.05 -0.05 0.01 0.04 -0.03 -0.11 36 1 0.07 0.03 0.17 0.49 -0.10 -0.10 0.66 -0.02 0.23 37 1 0.12 -0.05 -0.09 0.13 0.01 -0.03 0.24 0.00 0.07 38 1 0.02 0.17 -0.14 0.03 -0.01 0.04 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.02 0.02 0.02 0.05 0.00 0.01 40 1 -0.06 0.02 0.20 0.02 -0.00 -0.02 0.03 0.01 0.02 41 1 -0.06 0.29 0.19 0.05 -0.03 0.01 0.07 0.01 0.02 42 1 0.08 0.00 -0.04 -0.17 -0.07 0.18 0.17 -0.04 0.03 43 1 0.01 -0.00 0.01 0.11 -0.08 -0.11 0.02 -0.09 -0.04 25 26 27 A A A Frequencies -- 381.0231 395.0693 404.5637 Red. masses -- 7.3859 3.8460 2.5540 Frc consts -- 0.6318 0.3537 0.2463 IR Inten -- 3.6734 37.6469 1.4020 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 2 9 0.05 -0.01 -0.18 -0.08 0.12 -0.05 0.03 -0.08 0.05 3 9 -0.05 0.04 0.19 0.05 0.06 -0.02 0.02 -0.02 -0.00 4 8 -0.02 0.04 -0.03 -0.09 0.09 -0.12 -0.03 -0.09 0.07 5 1 -0.03 0.07 0.05 -0.13 0.16 0.22 -0.02 -0.09 -0.14 6 7 0.02 0.01 0.00 -0.01 0.02 -0.05 -0.01 0.02 -0.03 7 7 -0.03 -0.01 0.03 0.02 -0.05 0.06 0.02 -0.03 0.05 8 7 -0.04 -0.02 0.01 0.03 -0.08 0.02 0.04 -0.05 0.02 9 7 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.01 -0.01 10 7 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 11 6 -0.00 0.01 0.02 -0.02 0.03 0.02 -0.02 0.03 0.02 12 6 -0.02 -0.01 -0.00 0.03 -0.06 -0.05 0.03 -0.04 -0.02 13 6 0.01 0.03 -0.00 -0.05 0.16 -0.03 -0.09 0.13 -0.04 14 6 0.02 0.02 0.00 -0.02 0.05 0.00 -0.04 -0.08 -0.00 15 6 0.09 0.03 -0.09 -0.03 -0.01 0.06 -0.02 -0.01 -0.00 16 6 -0.08 -0.00 0.04 0.06 -0.13 0.03 0.01 0.06 -0.06 17 6 -0.22 -0.05 0.10 0.07 -0.14 0.02 -0.02 0.08 -0.03 18 6 -0.25 -0.05 0.22 0.09 -0.15 0.06 -0.03 0.08 -0.02 19 6 0.27 -0.08 -0.23 0.02 -0.09 0.05 0.01 0.02 0.01 20 6 0.27 -0.00 -0.17 0.00 -0.02 0.09 0.01 -0.01 -0.01 21 6 0.07 0.00 0.02 -0.03 0.03 0.01 0.10 -0.04 0.02 22 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 23 6 0.02 0.00 0.01 -0.01 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.03 0.01 -0.01 25 6 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.00 26 6 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 -0.01 -0.00 27 6 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.06 0.01 0.02 28 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 29 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.01 30 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.06 -0.00 0.02 31 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 32 1 0.01 0.03 0.03 -0.05 0.09 0.05 -0.05 0.07 0.04 33 1 -0.02 -0.02 -0.02 0.05 -0.10 -0.12 0.05 -0.07 -0.07 34 1 -0.03 -0.01 0.08 0.16 -0.13 0.08 -0.02 0.06 -0.12 35 1 -0.44 0.01 0.46 0.06 -0.19 0.06 -0.02 0.13 0.01 36 1 0.12 -0.00 0.05 -0.06 0.02 0.04 0.24 -0.04 0.01 37 1 0.05 0.00 0.02 -0.02 -0.02 -0.01 0.09 0.01 0.01 38 1 0.01 -0.00 0.01 0.00 0.02 -0.03 -0.08 -0.01 -0.01 39 1 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.13 0.02 0.04 40 1 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.07 -0.01 -0.03 41 1 0.02 -0.00 0.00 -0.02 0.03 0.00 0.13 -0.00 0.03 42 1 -0.04 0.06 -0.08 -0.28 0.27 -0.34 -0.43 0.27 -0.33 43 1 0.05 0.10 0.03 0.09 0.48 0.17 0.11 0.51 0.16 28 29 30 A A A Frequencies -- 406.5476 442.5774 451.1862 Red. masses -- 2.9148 9.2049 6.1845 Frc consts -- 0.2838 1.0623 0.7418 IR Inten -- 0.0228 546.2034 34.1027 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.03 -0.05 -0.00 0.06 -0.08 2 9 0.01 -0.02 0.01 -0.19 -0.21 -0.16 0.05 0.06 0.05 3 9 0.01 -0.01 -0.00 0.24 0.11 0.17 -0.07 -0.02 -0.07 4 8 -0.01 -0.02 0.02 0.09 0.01 0.01 0.02 -0.04 -0.06 5 1 -0.01 -0.02 -0.04 0.09 -0.13 0.28 0.06 -0.09 -0.35 6 7 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.03 7 7 0.00 -0.01 0.01 0.03 0.01 -0.02 0.04 0.00 -0.04 8 7 0.01 -0.01 0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 9 7 -0.01 0.00 -0.00 -0.01 -0.06 0.07 0.00 -0.11 0.20 10 7 0.00 -0.00 0.00 0.01 0.02 -0.02 0.07 0.02 -0.06 11 6 -0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 12 6 0.01 -0.01 -0.01 0.03 0.01 -0.00 0.04 0.01 -0.02 13 6 -0.02 0.04 -0.01 -0.02 -0.05 0.01 -0.02 -0.03 0.02 14 6 -0.01 -0.02 -0.00 -0.04 0.02 0.05 -0.05 -0.02 0.05 15 6 -0.00 -0.00 -0.00 -0.08 0.09 0.04 -0.03 -0.03 0.06 16 6 0.00 0.02 -0.02 -0.05 0.18 -0.12 0.06 -0.03 -0.01 17 6 -0.01 0.02 -0.01 -0.12 -0.03 -0.27 0.03 0.03 0.07 18 6 -0.01 0.02 -0.01 -0.02 0.00 -0.10 -0.04 0.01 0.05 19 6 0.00 0.01 0.00 -0.01 -0.25 0.12 0.06 0.03 -0.09 20 6 0.00 -0.00 -0.00 0.09 0.08 0.26 -0.04 -0.04 -0.05 21 6 0.04 -0.01 0.01 -0.02 0.02 0.06 -0.08 -0.02 0.10 22 6 -0.00 0.00 -0.00 -0.01 0.01 0.06 0.01 0.01 0.15 23 6 0.01 0.00 -0.00 0.02 -0.08 0.01 0.08 -0.17 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.09 0.04 -0.06 -0.15 0.11 25 6 -0.01 -0.01 -0.00 -0.01 0.07 -0.02 -0.15 0.13 -0.02 26 6 0.19 0.01 0.05 0.01 0.06 -0.05 0.01 0.11 -0.06 27 6 -0.19 -0.02 -0.05 0.01 0.00 -0.04 0.09 0.01 -0.03 28 6 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.03 -0.04 29 6 0.20 0.02 0.05 -0.00 0.04 0.03 0.06 0.10 0.07 30 6 -0.20 -0.02 -0.05 -0.01 0.09 -0.00 -0.02 0.18 0.01 31 6 -0.01 0.00 -0.00 -0.01 -0.07 0.01 -0.12 -0.15 -0.05 32 1 -0.01 0.02 0.01 -0.02 -0.02 -0.03 -0.04 -0.02 -0.05 33 1 0.01 -0.02 -0.02 0.04 0.01 0.01 0.07 0.01 -0.02 34 1 -0.01 0.02 -0.04 -0.00 0.17 0.02 0.09 -0.03 -0.12 35 1 -0.01 0.04 0.00 0.07 0.28 0.01 -0.10 -0.04 0.07 36 1 0.09 -0.01 0.01 -0.03 0.02 0.07 -0.11 -0.01 0.04 37 1 0.00 0.01 0.00 0.04 -0.13 -0.05 0.18 -0.27 -0.12 38 1 0.45 0.04 0.12 0.03 0.07 -0.10 0.12 0.14 -0.16 39 1 -0.40 -0.03 -0.10 0.03 -0.03 -0.06 0.21 -0.02 -0.03 40 1 0.44 0.04 0.11 -0.01 0.03 0.08 0.15 0.09 0.22 41 1 -0.40 -0.04 -0.11 -0.01 0.11 0.02 0.05 0.23 0.06 42 1 -0.11 0.07 -0.09 0.12 -0.11 0.13 0.02 -0.05 0.08 43 1 0.03 0.14 0.04 -0.13 -0.20 -0.04 -0.05 -0.09 -0.01 31 32 33 A A A Frequencies -- 461.8874 485.3054 506.3822 Red. masses -- 5.5661 5.4185 1.2154 Frc consts -- 0.6996 0.7519 0.1836 IR Inten -- 0.6691 12.1094 48.0051 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.03 -0.03 0.00 0.02 -0.01 -0.02 0.01 -0.00 2 9 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 0.01 0.03 3 9 -0.03 -0.03 -0.03 -0.04 0.01 0.03 -0.01 -0.03 -0.00 4 8 -0.01 -0.03 -0.02 -0.07 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.02 -0.01 0.02 -0.11 0.14 0.14 -0.04 -0.09 0.97 6 7 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.00 -0.04 -0.00 0.01 0.00 0.00 0.00 8 7 0.01 0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 9 7 -0.10 -0.05 0.05 -0.02 -0.05 0.07 -0.00 -0.01 -0.00 10 7 -0.10 -0.00 -0.06 0.00 0.00 -0.04 -0.00 0.01 0.02 11 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 13 6 -0.00 0.00 0.00 0.06 0.05 0.01 -0.02 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.06 -0.01 -0.00 -0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.25 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.17 0.01 0.11 0.02 0.01 -0.00 17 6 0.01 0.04 0.00 -0.00 0.03 -0.01 0.05 0.02 -0.02 18 6 -0.05 0.04 0.00 0.09 0.03 -0.10 -0.03 0.02 -0.00 19 6 0.04 -0.00 -0.07 -0.22 -0.03 0.22 -0.01 0.00 -0.03 20 6 -0.03 -0.02 -0.01 0.19 -0.07 -0.15 -0.00 0.01 -0.03 21 6 0.07 -0.02 0.08 -0.01 0.01 0.00 0.01 0.01 -0.01 22 6 -0.12 0.00 0.03 -0.01 0.02 0.03 0.01 0.01 -0.00 23 6 -0.14 -0.07 -0.05 -0.01 -0.07 0.01 0.01 -0.02 0.01 24 6 0.06 -0.06 0.06 -0.01 -0.07 0.05 0.01 -0.02 -0.01 25 6 0.28 0.08 0.08 0.01 0.05 0.02 -0.00 -0.00 -0.03 26 6 0.02 0.05 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.07 -0.01 -0.00 -0.01 0.01 0.01 -0.02 28 6 0.10 -0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.04 0.02 0.01 -0.01 -0.00 30 6 0.01 0.08 0.01 -0.00 0.06 0.01 -0.00 -0.01 -0.01 31 6 0.28 -0.03 0.07 0.02 -0.05 -0.01 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.01 0.03 0.01 0.01 -0.00 -0.00 -0.00 33 1 0.02 0.00 -0.00 -0.06 -0.01 -0.02 0.00 0.01 0.01 34 1 0.06 0.02 -0.10 -0.49 0.01 0.27 -0.02 0.01 0.12 35 1 -0.10 0.04 0.05 0.20 0.05 -0.19 -0.11 0.00 0.06 36 1 0.19 -0.02 0.08 -0.05 0.01 -0.02 0.00 0.01 -0.03 37 1 -0.21 -0.12 -0.13 0.00 -0.12 -0.05 0.03 -0.03 -0.00 38 1 -0.12 0.04 -0.11 0.00 0.04 -0.05 0.00 0.01 -0.02 39 1 -0.41 -0.05 -0.14 -0.02 -0.00 -0.01 0.02 -0.01 -0.03 40 1 -0.44 -0.01 -0.04 -0.04 0.03 0.06 0.02 -0.01 -0.01 41 1 -0.17 0.08 -0.02 -0.02 0.07 0.01 0.00 0.00 -0.01 42 1 -0.05 0.02 -0.02 -0.08 0.12 -0.13 -0.05 -0.00 -0.00 43 1 0.05 0.05 0.01 0.20 0.21 0.04 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 534.0001 545.1093 558.4162 Red. masses -- 5.9492 6.4959 6.4015 Frc consts -- 0.9995 1.1373 1.1761 IR Inten -- 985.5558 50.5117 0.4026 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.03 -0.03 0.12 0.12 -0.07 -0.04 -0.02 2 9 -0.06 0.01 -0.06 -0.02 0.00 -0.02 0.03 -0.00 0.05 3 9 0.10 -0.03 0.10 0.03 -0.00 0.03 -0.03 0.05 -0.02 4 8 0.07 -0.09 0.07 0.01 -0.02 0.02 0.06 0.05 -0.03 5 1 0.12 -0.32 0.06 0.06 -0.07 -0.52 0.10 -0.14 -0.06 6 7 -0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 7 7 0.03 0.01 -0.00 0.01 -0.00 -0.00 0.04 -0.00 -0.01 8 7 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 7 -0.01 -0.01 0.02 -0.01 -0.04 0.04 -0.15 0.01 -0.04 10 7 0.01 -0.03 -0.08 -0.08 0.11 0.22 -0.09 -0.02 -0.01 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 12 6 0.03 0.01 0.01 0.01 0.00 -0.00 0.04 0.00 -0.00 13 6 -0.14 -0.03 -0.02 -0.04 -0.01 -0.00 -0.14 -0.03 -0.01 14 6 -0.12 -0.03 -0.07 -0.04 -0.01 -0.02 -0.13 0.06 -0.03 15 6 -0.01 0.16 -0.12 0.01 0.04 -0.04 -0.05 -0.06 -0.02 16 6 0.03 -0.07 0.06 0.00 -0.03 0.02 -0.03 -0.04 -0.03 17 6 0.04 -0.15 0.02 -0.00 -0.05 0.02 0.05 0.02 -0.02 18 6 0.06 -0.15 0.05 0.03 -0.05 0.01 0.03 0.02 0.05 19 6 -0.13 0.31 -0.02 -0.05 0.09 0.01 0.02 -0.05 0.08 20 6 0.01 0.22 -0.12 0.02 0.06 -0.04 0.09 -0.07 -0.03 21 6 0.06 -0.06 -0.01 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.01 -0.00 -0.02 0.02 0.03 0.37 0.03 0.10 23 6 0.01 0.00 -0.04 -0.02 -0.12 0.05 0.11 0.01 0.03 24 6 -0.04 0.01 0.03 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.08 0.06 -0.06 -0.19 -0.03 -0.00 -0.02 26 6 -0.00 -0.00 0.07 0.06 0.02 -0.20 0.11 0.01 0.02 27 6 -0.03 -0.01 0.05 0.03 0.06 -0.20 -0.09 -0.02 -0.02 28 6 0.00 -0.01 -0.03 -0.03 0.04 0.06 -0.13 -0.02 -0.03 29 6 -0.03 0.05 0.03 0.03 -0.10 -0.12 -0.08 -0.03 -0.02 30 6 -0.01 0.05 0.05 0.06 -0.10 -0.14 0.10 0.00 0.02 31 6 0.05 -0.03 -0.06 -0.04 -0.01 0.25 0.26 0.07 0.06 32 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 33 1 0.06 0.01 0.02 0.03 -0.00 -0.00 0.08 0.00 0.00 34 1 0.11 -0.08 0.30 0.03 -0.03 0.03 -0.15 -0.04 0.00 35 1 0.05 -0.37 -0.10 0.05 -0.12 -0.05 -0.00 0.06 0.11 36 1 0.29 -0.07 0.02 0.12 -0.02 0.03 -0.23 0.09 -0.02 37 1 0.10 -0.02 -0.04 0.01 -0.15 0.02 0.23 0.03 0.09 38 1 -0.00 0.00 0.04 0.05 0.01 -0.13 0.28 0.02 0.06 39 1 -0.06 0.03 0.09 0.07 -0.07 -0.30 0.00 -0.02 -0.00 40 1 -0.06 0.04 0.09 0.06 -0.07 -0.28 0.02 -0.02 0.01 41 1 -0.01 0.03 0.03 0.04 -0.06 -0.11 0.27 0.03 0.07 42 1 -0.14 -0.05 0.04 -0.03 -0.01 0.02 0.02 -0.10 0.12 43 1 -0.20 -0.07 -0.00 -0.07 -0.02 0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 567.7703 569.8247 583.0464 Red. masses -- 4.0357 6.1740 3.7387 Frc consts -- 0.7665 1.1811 0.7488 IR Inten -- 58.4590 7.7829 67.5162 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.03 0.00 -0.01 0.06 0.00 0.03 0.01 -0.00 2 9 -0.01 0.01 0.05 -0.00 0.00 -0.03 -0.03 0.02 0.00 3 9 -0.04 0.02 0.00 0.03 -0.02 0.01 -0.00 -0.03 0.02 4 8 0.05 0.04 -0.02 -0.03 -0.04 0.01 -0.02 -0.01 0.01 5 1 0.10 -0.11 -0.29 -0.06 0.06 0.11 -0.03 0.06 -0.11 6 7 -0.02 -0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.00 7 7 0.05 -0.00 -0.01 -0.02 0.00 0.00 -0.01 -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 0.04 0.02 0.01 -0.01 -0.05 0.02 0.11 0.01 0.02 10 7 0.03 -0.04 0.04 -0.03 -0.11 0.06 -0.08 -0.00 -0.03 11 6 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 12 6 0.04 0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 13 6 -0.11 -0.02 0.00 0.07 0.02 0.01 0.06 0.01 0.01 14 6 -0.09 0.05 0.02 0.06 -0.04 0.01 0.05 -0.02 0.03 15 6 -0.07 -0.02 0.04 0.05 0.03 -0.02 -0.01 0.03 0.06 16 6 -0.06 -0.01 0.02 0.04 0.01 0.00 -0.02 0.04 0.05 17 6 0.20 0.01 -0.15 -0.11 -0.01 0.08 0.11 -0.01 -0.10 18 6 -0.01 0.01 0.05 -0.00 -0.01 -0.04 -0.05 -0.01 -0.01 19 6 -0.02 -0.04 0.06 -0.01 0.03 -0.04 -0.03 -0.02 -0.04 20 6 0.14 -0.05 -0.11 -0.07 0.04 0.04 0.01 0.02 -0.03 21 6 0.05 0.04 0.07 -0.04 -0.04 -0.02 -0.02 -0.04 -0.00 22 6 -0.14 0.00 -0.02 0.03 -0.02 0.03 -0.17 -0.02 -0.04 23 6 -0.04 0.02 -0.01 0.01 -0.06 0.02 -0.00 0.02 -0.00 24 6 0.04 0.02 0.00 -0.02 -0.05 0.01 0.02 0.01 0.00 25 6 0.04 0.03 -0.02 -0.02 0.11 -0.06 -0.17 -0.02 -0.04 26 6 -0.03 0.03 -0.03 0.02 0.11 -0.03 0.04 -0.01 0.01 27 6 0.02 -0.06 0.03 -0.02 -0.18 0.08 -0.01 0.01 -0.01 28 6 0.06 -0.04 0.04 -0.04 -0.15 0.05 -0.21 -0.01 -0.06 29 6 0.03 -0.08 0.01 -0.00 -0.21 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.01 -0.04 0.03 0.09 -0.06 0.05 -0.00 0.02 31 6 -0.10 0.17 -0.08 0.06 0.44 -0.13 0.23 0.00 0.06 32 1 -0.04 -0.00 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 33 1 0.09 -0.00 -0.00 -0.05 -0.00 -0.00 -0.03 -0.00 -0.01 34 1 -0.34 -0.01 0.15 0.19 0.01 -0.06 -0.12 0.04 0.12 35 1 -0.29 0.00 0.32 0.14 -0.03 -0.20 -0.24 -0.05 0.15 36 1 0.29 0.03 0.16 -0.14 -0.04 -0.06 0.10 -0.05 0.03 37 1 -0.05 0.03 0.01 0.02 -0.10 -0.04 -0.06 0.03 -0.00 38 1 -0.11 0.03 -0.11 0.13 0.15 -0.19 0.41 0.03 0.12 39 1 -0.03 -0.12 -0.03 0.07 -0.31 -0.01 0.34 0.05 0.09 40 1 -0.06 -0.10 0.04 0.01 -0.24 0.20 0.32 0.04 0.07 41 1 -0.14 0.06 -0.02 0.05 0.24 0.06 0.40 0.02 0.10 42 1 0.02 -0.08 0.10 -0.02 0.05 -0.06 0.01 0.03 -0.04 43 1 -0.24 -0.15 -0.01 0.17 0.10 0.01 0.13 0.07 0.01 40 41 42 A A A Frequencies -- 595.5509 604.1642 636.2820 Red. masses -- 4.0309 6.8798 8.2880 Frc consts -- 0.8423 1.4796 1.9770 IR Inten -- 142.0858 30.9436 1183.9501 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.02 -0.02 0.11 0.07 0.01 -0.14 -0.06 2 9 -0.04 0.04 0.00 -0.04 -0.11 -0.01 -0.11 -0.16 -0.12 3 9 0.02 -0.06 0.04 -0.04 0.07 -0.05 -0.05 0.03 -0.07 4 8 -0.06 -0.05 0.02 -0.03 0.03 0.05 -0.04 -0.04 -0.06 5 1 -0.06 0.12 -0.33 -0.05 0.14 0.02 -0.09 0.10 0.27 6 7 0.02 0.00 0.00 0.03 0.01 0.05 0.03 -0.01 -0.03 7 7 -0.03 -0.00 0.00 -0.08 0.01 0.04 -0.03 -0.01 -0.03 8 7 0.01 -0.00 0.00 0.04 -0.01 -0.01 0.01 0.00 0.01 9 7 -0.08 0.00 -0.04 0.02 -0.16 -0.05 -0.06 0.17 0.14 10 7 0.02 0.00 0.00 0.01 -0.01 -0.05 -0.02 0.01 0.07 11 6 0.01 0.00 0.00 0.02 0.01 0.05 0.01 -0.01 -0.03 12 6 -0.03 -0.00 -0.00 -0.08 -0.01 0.03 -0.03 0.01 -0.03 13 6 0.11 0.02 0.01 0.10 0.00 -0.08 0.15 0.02 0.10 14 6 0.09 -0.05 0.04 0.08 0.02 -0.17 0.07 -0.05 0.13 15 6 -0.01 0.07 0.12 -0.11 -0.06 -0.04 -0.02 -0.06 0.02 16 6 -0.01 0.08 0.10 -0.13 -0.10 -0.06 -0.05 -0.06 -0.05 17 6 0.18 -0.02 -0.14 0.12 -0.02 -0.16 -0.01 -0.03 -0.10 18 6 -0.10 -0.04 -0.04 0.09 0.05 0.21 0.12 0.07 0.18 19 6 -0.06 -0.02 -0.09 0.18 0.18 0.05 0.10 0.34 0.08 20 6 -0.00 0.07 -0.05 -0.06 -0.02 0.07 -0.02 -0.00 -0.03 21 6 -0.06 -0.07 -0.02 0.06 0.03 -0.18 -0.07 -0.04 0.16 22 6 0.22 -0.04 0.08 0.04 -0.01 -0.12 -0.01 0.07 0.19 23 6 0.03 0.02 0.01 -0.01 -0.12 0.06 0.03 0.08 -0.09 24 6 -0.04 0.01 -0.01 -0.01 -0.10 0.02 0.01 0.09 0.02 25 6 0.06 -0.00 0.02 -0.00 0.03 0.02 0.00 -0.02 -0.01 26 6 0.00 -0.01 0.00 -0.01 0.05 0.06 0.03 -0.08 -0.11 27 6 -0.01 0.00 -0.01 -0.02 -0.01 0.07 0.04 -0.00 -0.13 28 6 0.08 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.01 -0.00 29 6 -0.01 0.00 -0.00 -0.01 0.01 0.02 0.00 0.01 -0.01 30 6 -0.01 -0.01 0.00 -0.00 0.05 0.00 -0.00 -0.03 0.01 31 6 -0.06 -0.01 -0.01 0.01 -0.04 -0.03 -0.02 0.10 0.03 32 1 0.02 0.00 0.01 0.04 0.01 0.05 0.01 -0.00 -0.03 33 1 -0.07 -0.00 -0.01 -0.18 0.01 0.04 -0.08 -0.00 -0.06 34 1 -0.14 0.08 0.22 -0.28 -0.10 0.01 -0.14 -0.07 0.02 35 1 -0.38 -0.13 0.18 -0.13 0.11 0.46 0.11 0.11 0.20 36 1 -0.39 -0.06 -0.11 0.10 0.03 -0.17 -0.19 -0.02 0.05 37 1 0.02 0.02 0.00 0.03 -0.21 -0.04 -0.04 0.15 -0.02 38 1 -0.14 -0.02 -0.03 -0.02 0.05 0.03 0.04 -0.08 -0.10 39 1 -0.16 -0.00 -0.04 -0.04 0.00 0.08 0.05 -0.03 -0.15 40 1 -0.14 -0.01 -0.04 -0.03 -0.00 0.07 0.02 0.02 -0.05 41 1 -0.13 -0.02 -0.03 -0.02 0.05 0.01 0.00 -0.04 0.01 42 1 -0.00 0.07 -0.08 0.11 0.00 -0.08 0.04 0.07 -0.00 43 1 0.23 0.13 0.02 0.06 -0.01 -0.05 0.32 0.13 0.07 43 44 45 A A A Frequencies -- 657.2205 670.6763 675.3177 Red. masses -- 7.5599 4.4562 4.1309 Frc consts -- 1.9239 1.1810 1.1100 IR Inten -- 14.8368 105.8340 19.0881 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.08 0.01 0.00 -0.08 0.01 -0.00 -0.08 0.02 2 9 0.01 0.01 0.02 0.03 0.04 0.03 0.01 0.02 0.01 3 9 0.00 0.00 -0.00 0.03 0.00 0.03 0.02 -0.00 0.02 4 8 0.01 0.03 0.02 0.01 -0.04 -0.00 -0.00 -0.05 -0.01 5 1 0.01 0.01 0.03 0.03 -0.12 -0.08 0.00 -0.03 -0.19 6 7 -0.00 0.00 0.00 0.15 -0.01 -0.01 -0.03 0.01 0.03 7 7 0.00 -0.00 0.01 -0.17 0.00 -0.05 0.02 0.01 0.02 8 7 -0.00 -0.00 -0.00 0.29 -0.00 0.05 -0.04 -0.00 -0.02 9 7 0.03 -0.09 -0.02 0.03 0.04 0.07 -0.19 0.01 0.01 10 7 0.00 -0.06 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 11 6 -0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.01 0.03 12 6 0.00 -0.00 0.00 -0.21 0.02 -0.04 0.03 -0.00 0.03 13 6 -0.02 0.00 -0.02 -0.02 -0.00 0.04 -0.02 -0.03 -0.07 14 6 -0.01 0.02 -0.03 -0.05 -0.01 -0.05 0.02 -0.03 -0.04 15 6 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.02 0.00 -0.02 16 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 17 6 -0.00 0.01 0.01 0.03 0.00 0.00 0.02 -0.01 -0.01 18 6 -0.00 -0.00 -0.01 -0.04 -0.02 -0.02 -0.03 -0.02 -0.01 19 6 -0.00 -0.04 0.00 -0.00 -0.06 -0.04 -0.00 -0.01 -0.03 20 6 0.01 -0.01 0.01 -0.04 0.02 0.04 -0.04 0.02 0.02 21 6 0.01 -0.05 -0.01 0.01 0.11 -0.03 0.06 0.15 -0.05 22 6 -0.00 -0.08 -0.04 -0.04 0.14 -0.00 0.07 0.17 0.00 23 6 0.00 -0.06 0.02 0.01 -0.03 0.00 -0.04 -0.06 -0.01 24 6 -0.03 -0.03 -0.01 -0.07 -0.03 -0.00 0.28 -0.03 0.09 25 6 0.00 -0.07 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.08 -0.27 -0.18 0.03 -0.01 -0.02 -0.08 -0.02 -0.05 27 6 0.07 0.03 -0.29 -0.01 -0.00 -0.03 0.07 0.01 -0.02 28 6 0.01 0.07 -0.02 0.02 0.00 0.01 -0.08 -0.01 -0.02 29 6 -0.08 0.23 0.22 -0.02 0.01 0.01 0.04 0.03 0.04 30 6 -0.08 -0.08 0.35 0.01 0.01 0.02 -0.08 0.00 0.01 31 6 0.00 0.26 -0.11 -0.00 0.02 -0.00 0.01 0.03 -0.01 32 1 0.00 0.00 0.01 -0.07 -0.00 -0.04 0.03 -0.00 0.03 33 1 0.02 -0.00 0.01 -0.73 0.03 -0.11 0.10 0.01 0.06 34 1 0.00 -0.00 -0.01 -0.05 0.00 0.04 -0.02 0.01 0.01 35 1 0.00 0.01 -0.01 -0.06 -0.05 -0.02 -0.06 -0.05 -0.00 36 1 0.01 -0.06 0.07 0.19 0.12 -0.10 -0.05 0.18 -0.25 37 1 0.06 -0.12 -0.06 0.14 -0.01 0.06 -0.59 -0.06 -0.14 38 1 0.04 -0.29 -0.11 -0.02 -0.01 -0.03 0.10 -0.00 -0.02 39 1 0.03 0.08 -0.26 -0.07 -0.02 -0.06 0.30 0.02 0.03 40 1 -0.09 0.24 0.16 -0.08 0.00 -0.01 0.27 0.05 0.11 41 1 -0.08 -0.12 0.31 -0.03 0.01 0.01 0.06 0.02 0.05 42 1 0.03 -0.01 0.01 -0.07 0.01 0.08 -0.07 -0.01 -0.09 43 1 -0.06 -0.04 -0.02 -0.10 0.04 0.15 0.03 0.02 -0.06 46 47 48 A A A Frequencies -- 678.7579 698.1823 702.3092 Red. masses -- 4.7115 3.7728 5.8195 Frc consts -- 1.2789 1.0836 1.6912 IR Inten -- 32.3807 29.8728 34.4136 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.10 -0.02 0.00 0.00 -0.00 -0.01 -0.04 0.04 2 9 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.03 4 8 0.01 0.05 0.01 0.00 0.01 0.00 -0.01 -0.05 -0.02 5 1 0.01 -0.00 0.10 0.01 -0.01 0.01 -0.04 0.03 0.03 6 7 0.10 -0.01 -0.02 -0.25 0.00 -0.04 -0.00 0.01 0.04 7 7 -0.07 -0.01 -0.03 -0.25 -0.00 -0.03 -0.01 0.01 0.03 8 7 0.16 -0.00 0.04 0.11 -0.00 0.02 0.00 -0.00 -0.03 9 7 -0.11 -0.04 -0.10 -0.01 0.00 -0.00 0.06 -0.02 0.02 10 7 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 -0.02 -0.01 -0.03 0.27 -0.01 0.02 0.00 0.01 0.04 12 6 -0.12 0.01 -0.04 0.10 -0.00 -0.01 -0.01 -0.01 0.03 13 6 -0.03 0.01 0.05 -0.00 0.01 0.02 0.08 -0.02 -0.09 14 6 -0.05 0.04 0.02 -0.02 0.00 -0.00 0.07 -0.04 -0.01 15 6 -0.10 0.00 0.08 -0.02 0.00 0.00 -0.24 0.01 0.29 16 6 0.04 -0.01 -0.04 0.00 -0.00 -0.00 0.09 0.03 -0.03 17 6 -0.06 0.00 0.04 -0.00 0.00 0.00 -0.09 -0.01 0.07 18 6 0.05 0.01 -0.01 0.00 -0.00 -0.00 0.08 0.01 -0.08 19 6 -0.04 0.02 0.07 -0.01 -0.00 0.00 -0.12 0.05 0.09 20 6 0.12 -0.03 -0.10 0.01 -0.00 -0.01 0.24 -0.03 -0.23 21 6 0.02 -0.15 0.08 0.00 -0.01 0.01 -0.01 0.14 -0.10 22 6 0.06 -0.18 0.02 0.00 -0.01 0.00 -0.02 0.13 -0.06 23 6 -0.03 0.04 -0.01 -0.00 0.00 -0.00 0.02 -0.06 0.01 24 6 0.21 0.04 0.04 0.01 0.00 0.00 -0.07 -0.04 -0.03 25 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.01 26 6 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.01 27 6 0.04 0.00 0.04 0.00 -0.00 0.00 -0.02 0.01 -0.00 28 6 -0.07 -0.00 -0.02 -0.00 -0.00 -0.00 0.03 0.00 0.01 29 6 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 0.02 30 6 -0.05 -0.01 -0.03 -0.00 -0.00 -0.00 0.02 0.01 0.03 31 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.11 0.00 -0.03 0.82 -0.02 0.09 0.01 -0.00 0.03 33 1 -0.43 0.01 -0.09 0.28 -0.02 -0.00 -0.01 0.01 0.06 34 1 0.15 -0.01 -0.10 0.01 -0.00 -0.01 0.53 0.03 -0.30 35 1 0.10 0.03 -0.04 0.00 -0.00 -0.00 0.02 0.01 -0.02 36 1 -0.18 -0.16 0.20 0.01 -0.01 0.02 -0.07 0.16 -0.28 37 1 -0.39 0.02 -0.13 -0.01 0.01 -0.00 0.12 -0.06 0.03 38 1 0.06 0.01 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.01 39 1 0.21 0.03 0.09 0.01 0.00 0.00 -0.09 -0.00 -0.02 40 1 0.22 0.01 0.04 0.01 -0.00 0.00 -0.09 0.00 0.01 41 1 0.06 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 42 1 0.04 -0.02 0.12 -0.00 0.01 0.05 0.05 -0.00 -0.12 43 1 -0.14 -0.05 0.09 -0.03 0.01 0.04 0.13 0.03 -0.10 49 50 51 A A A Frequencies -- 747.6224 749.2128 776.1084 Red. masses -- 4.9238 3.7878 6.5710 Frc consts -- 1.6215 1.2527 2.3320 IR Inten -- 88.5155 28.6435 25.1587 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.05 -0.01 0.02 0.02 0.00 -0.00 -0.01 2 9 -0.05 -0.03 -0.06 -0.03 -0.02 -0.03 -0.08 -0.05 -0.10 3 9 -0.04 -0.04 -0.04 -0.03 -0.03 -0.03 -0.17 -0.15 -0.16 4 8 -0.00 -0.05 -0.05 0.00 -0.03 -0.03 0.02 0.03 0.02 5 1 0.01 -0.09 -0.06 0.01 -0.05 -0.04 0.05 -0.07 -0.07 6 7 0.00 -0.02 -0.09 0.00 -0.01 -0.05 -0.01 0.01 0.07 7 7 0.02 -0.03 -0.06 0.01 -0.02 -0.04 -0.03 0.04 0.03 8 7 -0.04 0.02 0.07 -0.02 0.01 0.04 0.09 -0.01 -0.05 9 7 0.04 -0.08 -0.09 -0.02 -0.05 -0.07 0.01 0.01 0.02 10 7 -0.00 -0.02 -0.05 0.03 -0.01 -0.02 -0.01 0.01 0.02 11 6 0.01 -0.03 -0.08 0.00 -0.02 -0.05 -0.00 0.02 0.06 12 6 0.02 0.04 -0.06 0.01 0.02 -0.03 -0.01 -0.02 0.05 13 6 -0.04 0.02 0.25 -0.04 0.01 0.14 -0.14 -0.07 -0.23 14 6 -0.02 -0.04 0.12 -0.01 -0.02 0.07 -0.02 0.02 -0.05 15 6 0.09 0.01 0.06 0.06 0.01 0.02 0.20 0.12 0.06 16 6 0.04 0.08 0.05 0.02 0.04 0.03 0.11 0.29 0.15 17 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 18 6 0.02 0.01 0.02 0.01 0.00 0.02 0.10 -0.03 0.11 19 6 0.02 0.04 0.01 0.01 0.03 0.01 0.08 -0.06 0.08 20 6 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.01 0.06 21 6 -0.01 0.17 -0.00 0.02 0.10 0.01 0.00 -0.02 -0.00 22 6 0.05 0.02 -0.09 0.01 0.00 -0.06 -0.02 -0.01 0.01 23 6 -0.04 -0.04 -0.00 0.05 -0.02 0.02 0.00 0.01 0.01 24 6 -0.04 -0.03 -0.08 0.10 -0.01 -0.01 -0.02 0.01 0.02 25 6 0.17 -0.00 0.01 -0.21 -0.03 -0.07 0.00 0.01 0.02 26 6 -0.08 0.04 0.01 0.08 0.03 0.04 0.00 -0.03 -0.01 27 6 0.08 0.04 0.05 -0.12 0.01 -0.01 0.01 -0.02 -0.00 28 6 -0.17 -0.01 -0.02 0.21 0.02 0.07 -0.00 -0.01 -0.01 29 6 0.08 -0.00 0.07 -0.12 -0.01 -0.01 0.01 0.02 -0.02 30 6 -0.09 -0.04 0.03 0.09 -0.01 0.06 0.00 0.02 -0.02 31 6 0.06 -0.01 -0.02 -0.06 -0.02 -0.04 -0.00 0.01 0.02 32 1 -0.01 -0.00 -0.07 -0.01 -0.00 -0.04 0.01 -0.02 0.04 33 1 0.07 -0.01 -0.13 0.03 -0.00 -0.08 -0.17 0.02 0.10 34 1 0.08 0.08 0.08 0.03 0.04 0.06 0.24 0.28 0.37 35 1 0.02 0.04 0.04 0.02 0.02 0.02 0.15 0.13 0.18 36 1 0.16 0.17 -0.01 0.03 0.10 0.00 -0.16 -0.02 0.03 37 1 0.37 -0.05 0.09 -0.51 -0.03 -0.13 0.01 0.01 0.00 38 1 -0.32 0.01 0.01 0.38 0.05 0.14 -0.01 -0.03 -0.04 39 1 0.14 0.05 0.07 -0.20 0.01 -0.03 -0.00 -0.01 0.00 40 1 0.17 0.01 0.08 -0.22 -0.02 -0.04 -0.00 0.01 -0.00 41 1 -0.28 -0.01 0.02 0.34 0.04 0.14 -0.01 -0.01 -0.05 42 1 -0.16 0.06 0.22 -0.11 0.03 0.13 -0.13 -0.08 -0.20 43 1 0.04 0.10 0.27 -0.00 0.06 0.15 -0.17 -0.04 -0.18 52 53 54 A A A Frequencies -- 791.2949 815.9343 821.0439 Red. masses -- 6.8834 2.0063 2.2962 Frc consts -- 2.5394 0.7870 0.9120 IR Inten -- 16.1292 112.9448 182.6251 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.02 0.01 -0.01 -0.00 0.00 0.02 0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 3 9 -0.01 -0.00 -0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 4 8 0.00 0.04 0.02 -0.00 0.03 0.03 -0.00 -0.04 -0.05 5 1 0.01 0.03 -0.01 -0.00 0.04 0.02 0.00 -0.07 -0.06 6 7 -0.00 0.01 0.03 0.00 -0.00 -0.03 -0.01 0.01 0.04 7 7 -0.01 0.01 0.02 0.01 -0.02 -0.01 -0.01 0.03 0.01 8 7 0.03 -0.01 -0.03 -0.03 0.01 0.02 0.04 -0.01 -0.04 9 7 -0.02 0.16 0.04 -0.05 0.04 0.02 0.01 -0.06 -0.05 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.03 -0.00 -0.01 -0.02 0.00 0.01 0.03 12 6 -0.00 -0.02 0.02 -0.00 0.01 -0.02 0.01 -0.01 0.03 13 6 0.00 -0.01 -0.09 0.02 0.04 0.07 -0.01 -0.05 -0.11 14 6 -0.01 0.01 -0.01 -0.00 0.01 -0.06 -0.00 -0.01 0.09 15 6 0.00 0.01 -0.02 -0.02 0.03 -0.01 0.03 -0.05 0.02 16 6 0.00 0.00 -0.01 -0.02 0.03 0.02 0.04 -0.04 -0.03 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 18 6 0.00 -0.00 0.02 0.03 -0.01 0.00 -0.04 0.01 -0.01 19 6 0.01 -0.01 0.00 0.01 -0.04 0.02 -0.01 0.05 -0.02 20 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.04 -0.02 -0.08 -0.08 -0.02 0.12 0.10 22 6 -0.03 0.03 0.10 0.04 0.04 0.03 0.01 -0.06 -0.02 23 6 0.00 -0.10 -0.04 -0.15 -0.02 -0.04 -0.12 0.03 -0.03 24 6 0.05 -0.05 -0.13 0.10 -0.01 0.04 0.07 0.02 0.01 25 6 0.05 -0.07 -0.19 -0.04 -0.00 -0.00 -0.03 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 27 6 -0.02 0.24 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.00 28 6 -0.03 0.04 0.11 0.05 0.00 0.01 0.04 0.01 0.01 29 6 -0.02 -0.19 0.14 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 30 6 -0.03 -0.21 0.20 -0.01 0.01 -0.01 -0.01 -0.01 0.00 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 32 1 0.01 -0.00 0.02 -0.00 0.01 -0.01 0.01 -0.02 0.01 33 1 -0.05 0.00 0.04 0.09 -0.01 -0.04 -0.14 0.02 0.06 34 1 -0.08 0.00 0.06 0.24 0.03 -0.10 -0.35 -0.04 0.15 35 1 0.05 0.00 -0.02 -0.04 0.02 0.10 0.06 -0.02 -0.13 36 1 -0.09 -0.12 0.04 0.26 -0.09 -0.08 -0.20 0.12 0.15 37 1 0.03 -0.01 0.08 0.77 -0.01 0.21 0.69 0.04 0.18 38 1 -0.10 0.27 0.28 0.16 0.01 0.03 0.10 0.01 0.05 39 1 0.01 0.10 -0.13 0.06 -0.00 0.01 0.04 0.01 0.01 40 1 0.02 -0.17 -0.02 0.10 0.02 0.04 0.09 0.00 0.02 41 1 -0.10 0.06 0.42 0.20 0.02 0.04 0.16 0.00 0.05 42 1 0.06 -0.02 -0.08 0.06 0.02 0.10 -0.07 -0.03 -0.17 43 1 -0.03 -0.04 -0.11 -0.05 -0.02 0.07 0.09 0.03 -0.12 55 56 57 A A A Frequencies -- 847.2836 855.4145 869.0079 Red. masses -- 1.5651 1.3476 1.7664 Frc consts -- 0.6620 0.5810 0.7859 IR Inten -- 48.4423 11.0092 617.1079 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 0.01 0.00 -0.03 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 5 1 -0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.07 -0.03 6 7 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 7 7 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 0.01 13 6 -0.03 -0.03 -0.03 0.01 0.00 -0.00 0.03 -0.00 -0.01 14 6 0.01 -0.00 0.03 -0.00 0.00 0.00 -0.01 0.01 0.02 15 6 0.04 -0.01 -0.05 -0.00 0.00 -0.00 -0.02 0.03 -0.04 16 6 -0.13 -0.03 0.09 0.00 0.00 -0.00 0.00 -0.01 -0.04 17 6 0.05 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.05 18 6 -0.00 0.02 -0.02 0.00 -0.00 -0.00 0.15 -0.01 -0.09 19 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.02 0.01 20 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 21 6 -0.00 0.05 0.05 -0.01 0.00 -0.00 -0.03 0.04 0.01 22 6 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 23 6 -0.01 0.03 0.02 0.01 0.00 0.01 -0.01 0.04 0.06 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.01 0.00 0.03 25 6 0.00 -0.00 -0.00 0.06 0.01 0.01 0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.02 -0.02 28 6 -0.00 0.00 0.00 0.04 0.00 0.01 -0.00 0.00 0.01 29 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.00 -0.03 -0.00 30 6 -0.00 -0.02 0.01 0.03 -0.00 0.01 -0.01 -0.02 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 -0.02 -0.00 -0.00 33 1 -0.09 0.01 0.02 -0.00 -0.00 0.00 -0.11 0.01 0.00 34 1 0.78 -0.03 -0.54 -0.01 0.00 0.01 -0.12 -0.01 0.07 35 1 -0.10 0.03 0.08 -0.01 -0.00 0.02 -0.60 -0.01 0.67 36 1 -0.08 0.04 0.09 0.03 0.00 0.01 0.20 0.03 0.11 37 1 0.02 0.04 0.03 0.00 0.01 0.03 -0.08 0.07 0.09 38 1 0.00 0.01 0.01 0.64 0.06 0.16 -0.03 0.01 0.00 39 1 0.01 0.00 -0.01 0.60 0.05 0.15 -0.03 -0.00 -0.04 40 1 0.01 -0.01 -0.01 -0.26 -0.02 -0.07 0.05 -0.02 -0.01 41 1 0.00 -0.01 0.01 -0.26 -0.02 -0.06 0.04 -0.02 0.02 42 1 -0.07 -0.02 -0.05 0.01 0.00 -0.01 0.03 0.01 -0.05 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.07 0.03 -0.01 58 59 60 A A A Frequencies -- 872.4897 877.9706 883.0454 Red. masses -- 1.4838 1.6161 2.7770 Frc consts -- 0.6655 0.7340 1.2758 IR Inten -- 30.6992 30.7865 337.3950 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 0.01 0.00 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 4 8 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.03 -0.12 -0.01 5 1 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.01 -0.24 0.01 6 7 0.04 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.01 0.01 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 8 7 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.01 -0.05 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 -0.18 -0.00 -0.02 0.01 -0.00 0.00 0.03 -0.02 0.01 13 6 0.01 0.00 -0.02 0.01 0.01 0.00 0.16 0.07 -0.01 14 6 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.10 0.04 0.01 15 6 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.08 0.08 -0.07 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.04 18 6 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.06 0.12 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 0.02 20 6 0.00 0.01 0.00 0.00 0.00 -0.00 0.05 0.04 0.00 21 6 -0.00 0.02 0.02 -0.00 0.00 -0.00 -0.06 0.07 0.01 22 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.00 23 6 -0.00 0.02 0.02 0.04 0.00 0.02 -0.02 0.05 0.07 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.01 0.01 0.04 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.00 0.00 26 6 0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.02 -0.02 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.01 0.00 0.00 29 6 -0.00 -0.01 -0.00 -0.10 -0.01 -0.03 0.02 -0.03 0.00 30 6 -0.00 -0.01 0.00 -0.10 -0.01 -0.02 0.01 -0.03 0.01 31 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 32 1 0.12 -0.01 0.01 -0.00 0.00 0.00 -0.03 0.02 0.01 33 1 0.96 -0.06 0.07 -0.03 0.00 -0.00 -0.15 -0.01 -0.01 34 1 0.02 0.00 -0.00 0.01 0.00 0.00 0.08 0.05 0.02 35 1 -0.01 -0.00 0.03 0.06 0.00 -0.06 0.50 -0.00 -0.37 36 1 -0.01 0.02 0.04 0.02 0.00 0.00 0.40 0.05 0.18 37 1 -0.01 0.02 0.03 -0.14 0.00 -0.03 -0.10 0.09 0.10 38 1 -0.00 0.01 0.00 0.13 0.01 0.03 -0.05 0.01 -0.00 39 1 0.00 0.00 -0.01 0.15 0.01 0.04 -0.05 -0.00 -0.06 40 1 0.02 -0.01 -0.00 0.70 0.06 0.18 -0.07 -0.04 -0.05 41 1 0.02 -0.01 0.01 0.56 0.05 0.14 -0.06 -0.03 -0.01 42 1 0.02 0.00 -0.02 0.02 0.00 0.00 0.32 0.04 -0.04 43 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.03 -0.08 61 62 63 A A A Frequencies -- 909.1427 911.7669 916.2715 Red. masses -- 1.4021 2.3872 3.1042 Frc consts -- 0.6828 1.1693 1.5355 IR Inten -- 16.1728 273.8680 6.2774 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 -0.01 0.00 0.06 0.02 -0.00 -0.06 2 9 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 3 9 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.02 4 8 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 0.12 0.01 5 1 0.00 -0.01 0.00 0.03 -0.13 0.03 0.04 0.08 0.01 6 7 0.03 -0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 0.01 7 7 0.03 0.00 0.00 -0.01 0.02 -0.00 0.00 0.03 -0.01 8 7 0.01 -0.00 -0.00 0.02 -0.01 -0.03 0.01 -0.00 -0.00 9 7 -0.00 0.00 -0.00 -0.02 0.06 -0.04 -0.02 -0.10 0.03 10 7 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.18 0.01 -0.02 0.03 0.01 0.01 0.00 -0.00 0.00 12 6 0.02 -0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.01 0.00 13 6 0.01 0.00 -0.00 0.05 -0.01 -0.06 -0.06 -0.08 -0.00 14 6 -0.01 0.00 0.01 -0.08 0.01 0.07 0.04 -0.05 0.00 15 6 0.00 -0.00 0.00 0.04 -0.03 0.02 0.05 -0.06 0.08 16 6 0.00 -0.00 0.00 0.01 -0.01 0.03 0.05 -0.03 0.04 17 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 0.01 18 6 -0.00 0.00 -0.00 -0.01 0.02 -0.03 -0.06 0.06 -0.02 19 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.05 -0.01 20 6 -0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.04 -0.02 21 6 -0.02 -0.00 -0.00 -0.16 -0.01 0.00 -0.11 -0.02 -0.12 22 6 0.01 0.00 0.00 0.05 -0.00 0.02 0.05 0.00 0.01 23 6 0.01 -0.01 -0.01 0.05 -0.07 -0.12 -0.02 0.10 0.11 24 6 0.00 -0.00 -0.01 0.03 -0.02 -0.10 -0.03 0.03 0.12 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.01 0.02 0.05 26 6 -0.00 -0.00 0.00 -0.00 -0.04 0.02 0.00 0.04 -0.02 27 6 -0.00 -0.00 0.01 -0.01 -0.05 0.06 0.02 0.06 -0.07 28 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 29 6 -0.00 0.01 0.00 -0.01 0.08 0.01 0.01 -0.10 -0.01 30 6 -0.00 0.00 -0.00 -0.00 0.05 -0.01 0.00 -0.06 0.01 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 0.96 -0.03 0.11 -0.18 -0.01 -0.02 -0.02 -0.03 -0.02 33 1 -0.13 0.01 -0.01 0.05 -0.02 0.03 0.01 0.01 0.01 34 1 0.01 -0.00 -0.00 0.08 -0.01 -0.03 -0.04 -0.04 0.05 35 1 -0.01 0.00 0.00 -0.09 0.01 0.04 0.09 0.03 -0.20 36 1 0.11 -0.01 0.03 0.78 -0.05 0.25 0.76 -0.03 -0.07 37 1 -0.01 -0.01 -0.02 -0.08 -0.13 -0.23 -0.16 0.14 0.14 38 1 0.00 -0.00 -0.00 0.01 -0.04 -0.01 -0.01 0.05 0.00 39 1 -0.00 -0.00 0.01 -0.03 -0.01 0.10 -0.00 0.01 -0.13 40 1 -0.00 0.01 0.01 -0.02 0.07 0.07 0.03 -0.09 -0.08 41 1 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 -0.06 0.02 42 1 0.02 0.00 -0.01 0.08 -0.00 -0.12 -0.25 -0.02 -0.07 43 1 0.01 -0.00 -0.01 0.09 -0.00 -0.09 0.05 0.07 0.05 64 65 66 A A A Frequencies -- 940.2978 955.1482 976.5717 Red. masses -- 3.4976 3.6564 6.8487 Frc consts -- 1.8220 1.9654 3.8483 IR Inten -- 880.7002 150.8180 12.7028 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.05 0.02 0.01 -0.08 -0.00 -0.00 0.00 2 9 -0.03 -0.02 -0.04 -0.04 -0.03 -0.05 0.00 0.00 0.00 3 9 0.02 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 4 8 -0.03 -0.10 0.00 -0.02 -0.07 -0.00 0.00 0.01 0.00 5 1 -0.06 -0.03 0.09 -0.05 0.03 -0.01 0.01 -0.01 -0.00 6 7 0.00 0.01 -0.01 0.00 0.02 0.00 -0.03 0.36 0.30 7 7 -0.00 -0.07 0.03 -0.00 -0.06 0.02 0.02 -0.16 -0.19 8 7 -0.01 0.02 0.00 0.01 0.01 -0.00 -0.02 -0.14 0.02 9 7 -0.02 -0.11 0.06 0.01 0.12 -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 0.01 0.00 0.00 0.01 0.00 0.03 0.14 -0.31 12 6 0.01 -0.03 -0.01 -0.00 -0.04 -0.01 -0.01 -0.15 0.17 13 6 0.02 0.20 -0.03 -0.03 0.16 -0.05 0.00 -0.03 0.05 14 6 -0.04 0.07 -0.11 -0.00 0.03 0.01 -0.01 -0.00 -0.00 15 6 0.09 -0.08 0.07 0.07 -0.05 0.05 -0.00 0.00 0.00 16 6 0.04 0.01 0.07 0.05 -0.07 0.07 -0.00 0.00 -0.00 17 6 0.02 0.02 0.02 0.03 0.01 0.03 -0.00 -0.00 -0.00 18 6 -0.02 0.04 -0.06 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.00 -0.00 -0.00 20 6 -0.04 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 21 6 0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 22 6 -0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.12 -0.17 -0.07 -0.15 0.26 -0.00 0.01 -0.00 24 6 -0.02 0.03 0.09 0.02 -0.02 -0.07 -0.00 0.00 0.01 25 6 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.00 0.00 0.00 26 6 0.00 0.04 -0.02 -0.01 -0.03 0.01 0.00 0.00 -0.00 27 6 0.00 0.05 -0.05 0.01 -0.04 0.03 -0.00 0.00 -0.00 28 6 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 29 6 0.01 -0.07 -0.01 -0.00 0.05 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.03 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 0.00 -0.00 -0.00 -0.00 32 1 -0.03 0.07 0.04 -0.03 0.06 0.03 0.09 -0.10 -0.45 33 1 -0.03 -0.05 -0.06 -0.01 -0.06 -0.05 -0.04 -0.42 -0.32 34 1 0.06 0.01 0.06 0.03 -0.08 0.08 -0.01 0.00 -0.00 35 1 -0.19 0.00 0.08 -0.04 0.09 -0.05 -0.00 -0.01 0.00 36 1 -0.00 0.01 0.02 0.04 0.00 -0.00 -0.07 -0.00 -0.05 37 1 0.08 -0.00 -0.35 -0.14 0.04 0.54 0.01 0.00 -0.01 38 1 0.01 0.04 -0.04 0.00 -0.04 0.08 -0.00 0.00 -0.00 39 1 0.05 0.02 -0.07 -0.07 -0.02 0.03 0.01 0.00 -0.00 40 1 0.03 -0.07 -0.05 -0.02 0.05 0.03 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 42 1 0.49 0.02 0.27 0.37 -0.00 0.24 -0.02 -0.01 -0.02 43 1 -0.39 -0.28 -0.16 -0.35 -0.25 -0.18 -0.02 0.02 0.13 67 68 69 A A A Frequencies -- 988.4796 1006.8652 1008.5779 Red. masses -- 1.3360 3.1044 1.3352 Frc consts -- 0.7691 1.8542 0.8002 IR Inten -- 2.8907 384.4735 0.8775 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.03 0.02 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 0.02 -0.04 -0.01 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 -0.11 0.58 0.01 0.00 -0.02 -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 -0.07 0.02 0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 0.04 0.02 -0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.01 -0.03 -0.01 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 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 -0.18 0.09 -0.06 0.01 -0.00 0.00 14 6 0.00 -0.00 0.00 0.23 -0.06 0.18 -0.01 0.00 -0.01 15 6 -0.00 0.00 -0.00 -0.04 0.05 -0.05 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.05 0.01 -0.07 0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.03 -0.05 0.05 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.06 0.01 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.08 0.00 -0.03 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.02 0.01 0.02 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.01 0.04 -0.05 0.00 -0.00 0.00 24 6 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 25 6 -0.02 -0.00 -0.00 0.01 -0.00 -0.01 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 -0.01 0.01 -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 0.01 0.01 0.00 0.11 0.01 0.03 30 6 0.00 0.00 0.00 -0.01 -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 0.08 0.03 0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 0.02 -0.04 -0.04 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 -0.12 0.01 -0.14 0.00 -0.00 0.01 35 1 0.00 0.00 -0.00 0.10 -0.04 -0.02 -0.00 0.00 0.00 36 1 0.01 0.00 -0.00 0.26 0.00 -0.09 -0.01 -0.00 0.00 37 1 -0.03 -0.01 -0.00 0.01 0.01 -0.09 -0.01 -0.00 -0.00 38 1 -0.63 -0.06 -0.16 0.01 0.01 -0.02 -0.03 -0.00 -0.01 39 1 0.71 0.06 0.18 -0.01 -0.01 0.00 0.04 -0.00 0.01 40 1 0.05 0.00 0.01 -0.05 0.01 -0.01 -0.62 -0.05 -0.17 41 1 -0.05 -0.01 -0.01 0.06 -0.00 0.01 0.71 0.05 0.18 42 1 0.00 -0.00 0.00 0.12 -0.06 0.31 -0.00 0.00 -0.01 43 1 -0.00 -0.00 -0.00 -0.29 -0.22 -0.28 0.01 0.01 0.01 70 71 72 A A A Frequencies -- 1034.9347 1039.8681 1047.0015 Red. masses -- 3.9729 2.9566 3.1510 Frc consts -- 2.5072 1.8837 2.0351 IR Inten -- 1332.4035 27.3751 41.1860 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 9 0.04 0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.01 3 9 0.05 0.05 0.04 0.01 0.01 0.01 0.01 0.00 0.00 4 8 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 0.15 -0.00 5 1 -0.02 0.04 0.16 -0.00 0.00 0.03 0.10 -0.34 -0.03 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.03 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 -0.01 9 7 -0.00 0.04 -0.00 -0.01 -0.02 0.02 0.01 -0.07 -0.04 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 0.01 12 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.07 0.08 -0.06 14 6 0.01 0.00 -0.09 0.00 0.00 -0.04 -0.19 -0.16 0.21 15 6 0.07 -0.15 0.08 0.02 -0.04 0.02 0.02 -0.02 -0.03 16 6 -0.07 0.27 -0.08 -0.01 0.05 -0.01 -0.02 0.04 -0.00 17 6 -0.06 -0.01 -0.05 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 18 6 0.06 -0.22 0.06 0.01 -0.04 0.01 0.03 -0.04 0.01 19 6 -0.02 0.10 -0.04 -0.00 0.02 -0.01 -0.00 0.03 -0.00 20 6 -0.07 -0.12 -0.05 -0.01 -0.03 -0.01 -0.03 -0.02 -0.01 21 6 -0.03 0.03 0.04 -0.00 0.01 0.01 0.08 -0.07 -0.04 22 6 0.00 -0.04 -0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.01 23 6 -0.01 -0.07 0.06 -0.00 0.03 0.01 -0.01 0.03 0.01 24 6 0.00 0.03 -0.02 -0.00 0.00 0.01 0.00 -0.01 0.00 25 6 -0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 -0.00 -0.01 26 6 0.00 -0.05 0.01 -0.00 0.19 -0.05 0.00 -0.00 0.00 27 6 0.00 0.04 -0.02 -0.01 -0.18 0.09 -0.00 -0.00 0.00 28 6 -0.00 0.00 0.01 0.01 -0.02 -0.04 -0.00 -0.00 0.00 29 6 0.00 -0.05 0.01 -0.01 0.20 -0.05 -0.00 0.00 0.00 30 6 0.00 0.04 -0.02 -0.01 -0.17 0.09 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 0.01 0.00 0.00 0.00 -0.01 0.10 0.06 33 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 34 1 -0.15 0.28 -0.40 -0.03 0.06 -0.07 0.05 0.04 -0.09 35 1 -0.10 -0.56 -0.02 -0.02 -0.11 -0.01 -0.08 -0.10 0.07 36 1 0.11 0.02 0.18 0.02 0.01 0.03 -0.18 -0.01 -0.66 37 1 -0.05 -0.03 0.12 -0.02 0.07 0.06 -0.00 0.09 0.08 38 1 -0.03 -0.07 0.12 0.06 0.25 -0.35 -0.01 -0.01 0.02 39 1 -0.01 0.11 0.03 0.07 -0.43 -0.10 0.00 -0.01 -0.00 40 1 -0.02 -0.07 0.07 0.08 0.26 -0.34 -0.00 0.00 0.01 41 1 -0.01 0.12 0.04 0.05 -0.45 -0.12 0.00 -0.01 -0.01 42 1 -0.02 0.01 0.04 -0.01 0.00 0.00 0.19 0.02 0.08 43 1 -0.07 -0.04 0.01 -0.02 -0.00 0.02 0.10 -0.13 -0.29 73 74 75 A A A Frequencies -- 1051.5891 1106.8347 1153.9013 Red. masses -- 4.3442 2.1644 1.3409 Frc consts -- 2.8304 1.5623 1.0519 IR Inten -- 60.9319 35.3655 14.3439 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.02 0.08 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 6 7 -0.01 -0.06 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.02 0.38 -0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.00 -0.07 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.02 -0.01 -0.01 -0.12 0.05 0.00 0.03 -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 0.03 0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 0.01 -0.29 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.08 0.06 -0.00 -0.01 0.01 -0.00 0.00 -0.00 14 6 -0.01 -0.00 0.07 0.02 0.02 -0.06 -0.00 0.00 0.01 15 6 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 17 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 21 6 0.03 -0.03 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 22 6 -0.00 0.03 -0.01 -0.02 0.05 0.06 0.01 -0.01 -0.02 23 6 -0.00 0.01 0.00 0.01 0.12 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.01 0.00 0.02 -0.09 -0.07 -0.00 -0.00 0.01 25 6 -0.00 0.00 0.00 0.04 -0.08 -0.14 -0.01 -0.03 0.06 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 -0.00 -0.00 -0.01 -0.02 0.03 0.02 0.03 -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 0.00 0.00 -0.02 0.07 0.05 -0.02 0.03 0.05 30 6 0.00 -0.00 0.00 0.01 0.05 -0.05 0.02 -0.00 -0.07 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 32 1 -0.01 -0.44 -0.17 0.00 -0.01 -0.00 -0.00 0.00 0.00 33 1 -0.02 -0.47 -0.33 0.00 0.01 0.01 0.00 0.00 0.00 34 1 -0.02 0.02 -0.05 -0.00 0.01 0.01 -0.01 0.00 -0.01 35 1 -0.02 -0.04 0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 36 1 -0.04 -0.01 -0.20 0.01 -0.01 0.02 -0.01 -0.00 0.02 37 1 0.00 0.02 0.02 -0.15 0.59 0.54 0.00 -0.03 -0.03 38 1 -0.00 0.00 0.00 -0.10 -0.09 0.33 -0.08 0.02 0.33 39 1 0.00 -0.01 -0.00 0.00 -0.04 0.03 0.10 -0.27 -0.32 40 1 0.00 0.00 0.00 -0.07 0.05 0.25 -0.13 -0.04 0.50 41 1 0.00 -0.01 -0.00 -0.01 0.15 0.02 0.14 -0.44 -0.42 42 1 0.17 0.02 0.15 -0.02 0.00 -0.02 0.00 -0.00 -0.00 43 1 -0.22 -0.04 0.14 -0.03 0.01 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1178.2937 1181.6889 1190.1422 Red. masses -- 1.6721 1.9748 1.9589 Frc consts -- 1.3678 1.6247 1.6348 IR Inten -- 72.8353 15.6807 229.2773 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 0.01 0.00 0.00 0.00 0.02 0.02 0.03 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 0.02 0.00 0.00 -0.02 -0.00 5 1 0.05 -0.16 -0.02 0.02 -0.07 -0.01 -0.02 0.09 -0.06 6 7 -0.00 0.03 0.02 -0.00 -0.10 -0.01 -0.00 0.00 0.00 7 7 -0.00 -0.03 0.03 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 8 7 0.00 0.09 -0.02 0.01 0.01 -0.08 0.00 -0.00 0.00 9 7 -0.00 0.02 0.01 -0.00 0.01 0.01 -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 -0.06 0.05 0.01 0.17 -0.06 0.00 -0.00 0.00 12 6 0.00 -0.06 -0.04 -0.02 -0.16 0.06 0.00 0.01 -0.00 13 6 0.02 0.03 0.00 0.00 0.02 0.05 -0.00 -0.01 -0.00 14 6 0.02 -0.11 -0.09 0.01 -0.04 -0.04 0.02 0.02 0.02 15 6 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.04 -0.01 -0.04 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.04 0.02 17 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.05 -0.04 -0.06 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.04 0.01 0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.01 20 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.15 -0.10 -0.14 21 6 -0.01 0.06 0.03 -0.00 0.02 0.01 -0.00 0.00 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.01 23 6 0.00 0.00 -0.00 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 0.00 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 -0.01 -0.13 0.02 -0.00 0.62 0.17 -0.00 -0.00 -0.00 33 1 0.01 -0.28 -0.44 -0.04 0.11 0.58 0.00 0.00 -0.01 34 1 0.09 -0.01 0.15 0.03 -0.00 0.06 0.35 0.02 0.54 35 1 0.01 0.04 -0.00 0.01 0.03 0.00 0.24 0.57 0.26 36 1 -0.03 0.04 0.28 -0.02 0.01 0.11 0.05 0.02 -0.16 37 1 0.00 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.02 38 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.04 39 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 40 1 -0.01 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 41 1 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 42 1 -0.33 0.04 0.46 -0.19 0.03 0.28 -0.03 0.00 -0.01 43 1 0.26 -0.06 -0.33 0.08 -0.01 -0.04 -0.01 -0.02 -0.00 79 80 81 A A A Frequencies -- 1214.2538 1223.8189 1244.3224 Red. masses -- 1.2395 1.5170 3.1600 Frc consts -- 1.0768 1.3386 2.8827 IR Inten -- 7.3100 8.0800 76.1719 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 0.02 0.01 0.02 0.00 0.01 0.01 3 9 0.00 0.00 0.00 -0.01 0.00 -0.01 -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 0.01 -0.00 -0.02 0.17 -0.07 0.01 -0.03 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 7 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 8 7 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.02 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 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 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.03 -0.03 15 6 -0.00 -0.00 -0.00 -0.06 -0.03 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.04 -0.01 -0.02 -0.01 18 6 -0.00 0.00 0.00 -0.05 0.02 -0.06 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.06 0.07 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.05 -0.07 0.07 0.00 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 -0.00 0.01 -0.01 -0.01 0.03 23 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.06 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 25 6 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.07 26 6 0.01 0.03 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.09 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.03 -0.03 -0.09 -0.00 0.00 0.00 -0.09 0.11 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.03 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.11 31 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.01 -0.18 -0.10 33 1 -0.00 0.00 0.00 -0.01 0.05 0.07 -0.01 0.10 0.18 34 1 0.01 0.00 0.02 0.41 0.01 0.62 -0.02 -0.00 -0.02 35 1 0.00 0.01 0.00 -0.26 -0.47 -0.21 0.05 0.10 0.03 36 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.02 -0.06 37 1 -0.01 0.04 0.05 0.01 -0.02 -0.03 0.07 -0.17 -0.22 38 1 0.09 0.08 -0.38 -0.00 -0.00 0.01 0.13 -0.04 -0.51 39 1 -0.15 0.51 0.40 0.00 -0.01 -0.01 -0.03 0.02 0.11 40 1 -0.12 -0.11 0.49 -0.00 0.00 0.00 0.00 0.07 -0.02 41 1 0.06 -0.27 -0.17 0.00 -0.00 -0.00 0.14 -0.35 -0.41 42 1 -0.00 0.00 -0.00 0.09 -0.01 -0.07 0.03 0.01 0.01 43 1 -0.01 -0.00 0.01 -0.04 0.01 0.05 -0.07 -0.01 0.04 82 83 84 A A A Frequencies -- 1246.9091 1257.0539 1259.0420 Red. masses -- 1.5805 3.3894 1.9500 Frc consts -- 1.4478 3.1556 1.8212 IR Inten -- 21.2829 184.9467 115.2147 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 -0.01 -0.01 -0.01 0.07 0.07 0.08 0.01 0.01 0.01 3 9 0.00 0.01 0.00 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 4 8 0.01 -0.03 -0.00 -0.01 0.03 0.00 -0.00 -0.01 -0.00 5 1 -0.02 0.08 -0.01 0.03 -0.14 0.01 -0.00 -0.01 -0.00 6 7 -0.01 -0.09 0.06 -0.00 -0.05 0.02 0.00 0.02 -0.00 7 7 0.01 -0.00 -0.08 0.01 0.02 -0.05 -0.00 -0.01 0.02 8 7 -0.01 0.04 0.07 -0.02 -0.03 0.07 0.01 0.01 -0.03 9 7 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.02 10 7 0.01 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.01 -0.02 11 6 -0.00 0.04 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.00 12 6 0.01 0.03 0.00 0.00 0.05 0.01 -0.00 -0.02 -0.01 13 6 0.01 -0.04 -0.04 0.00 0.02 -0.04 -0.01 -0.01 0.01 14 6 -0.01 0.06 0.02 -0.02 -0.06 -0.03 -0.01 0.04 0.03 15 6 -0.02 0.01 -0.02 0.10 -0.06 0.11 0.01 -0.01 0.01 16 6 0.00 0.01 0.00 -0.03 -0.04 -0.04 -0.01 -0.01 -0.01 17 6 0.02 0.03 0.02 -0.13 -0.18 -0.15 -0.02 -0.02 -0.03 18 6 0.01 0.01 0.01 -0.06 -0.04 -0.07 -0.01 -0.01 -0.01 19 6 0.01 -0.01 0.01 -0.03 0.12 -0.04 -0.00 0.02 -0.00 20 6 -0.01 -0.02 -0.01 0.12 0.07 0.12 0.01 -0.00 0.02 21 6 0.00 -0.02 -0.01 0.00 0.01 -0.00 -0.01 -0.06 -0.00 22 6 -0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.10 -0.04 23 6 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.03 -0.09 -0.09 24 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.06 25 6 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.04 0.08 0.14 26 6 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 27 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.03 28 6 -0.02 0.02 0.06 0.01 -0.01 -0.02 -0.02 0.01 0.05 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 30 6 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 0.02 0.02 31 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 32 1 -0.02 0.59 0.31 -0.00 0.27 0.13 0.00 -0.10 -0.04 33 1 0.03 -0.29 -0.58 0.01 -0.08 -0.23 -0.00 0.02 0.07 34 1 0.01 0.01 0.02 0.04 -0.06 0.06 0.04 -0.01 0.05 35 1 -0.06 -0.16 -0.05 0.17 0.62 0.16 0.00 0.06 0.02 36 1 0.00 -0.02 -0.04 -0.04 -0.01 0.14 -0.08 -0.09 0.30 37 1 -0.01 0.02 0.03 0.02 -0.04 -0.07 -0.15 0.40 0.56 38 1 0.03 -0.00 -0.12 -0.01 0.00 0.04 0.05 0.03 -0.25 39 1 -0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.04 40 1 0.01 0.01 -0.04 -0.01 -0.00 0.03 0.08 -0.00 -0.30 41 1 0.03 -0.09 -0.09 -0.02 0.06 0.05 0.06 -0.24 -0.17 42 1 -0.05 -0.02 -0.07 0.23 -0.02 -0.19 -0.07 0.00 0.06 43 1 0.07 0.03 -0.03 -0.18 -0.00 0.12 0.09 0.01 -0.07 85 86 87 A A A Frequencies -- 1284.1616 1295.9571 1308.3006 Red. masses -- 3.6502 2.6556 1.7100 Frc consts -- 3.5466 2.6278 1.7245 IR Inten -- 168.5139 283.7377 28.1009 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 9 0.02 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.01 3 9 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 0.06 0.03 0.01 0.06 -0.04 0.00 5 1 -0.04 0.15 -0.01 -0.10 0.73 0.04 -0.11 0.69 0.04 6 7 -0.00 0.03 0.01 0.00 -0.02 -0.00 -0.00 0.02 0.01 7 7 -0.00 -0.04 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.02 8 7 0.02 0.08 -0.08 -0.01 -0.05 0.04 0.01 0.05 -0.06 9 7 0.02 -0.14 -0.07 0.01 -0.08 -0.05 -0.01 0.03 0.02 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 -0.01 0.02 12 6 -0.00 -0.06 -0.03 0.00 0.03 0.02 -0.00 -0.04 -0.01 13 6 -0.01 -0.05 0.03 0.04 0.03 -0.01 0.01 -0.03 0.03 14 6 -0.04 0.20 0.03 -0.08 -0.21 -0.10 -0.13 0.04 -0.02 15 6 0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.03 -0.01 0.03 16 6 -0.02 -0.01 -0.02 0.03 0.00 0.04 0.00 -0.01 0.01 17 6 -0.04 -0.05 -0.04 0.04 0.05 0.04 -0.01 -0.03 -0.02 18 6 -0.02 -0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.03 19 6 0.00 0.04 0.00 -0.01 -0.04 -0.01 0.01 0.02 0.01 20 6 0.03 -0.03 0.03 -0.02 0.06 -0.03 0.03 0.02 0.03 21 6 -0.01 -0.14 0.02 -0.03 0.01 0.10 0.01 0.04 0.02 22 6 -0.01 0.23 0.03 -0.01 0.10 0.04 -0.01 -0.11 0.01 23 6 -0.03 0.00 0.10 -0.00 -0.05 0.01 0.01 -0.01 -0.02 24 6 -0.00 0.13 0.00 0.01 0.10 -0.05 0.00 -0.01 -0.01 25 6 0.02 0.03 -0.10 -0.00 0.07 -0.01 -0.00 -0.01 0.02 26 6 -0.01 -0.01 0.03 -0.00 -0.01 0.02 0.00 0.00 -0.01 27 6 0.00 -0.03 0.01 0.00 -0.02 -0.01 -0.00 0.01 0.00 28 6 0.01 0.02 -0.03 0.00 0.01 -0.02 -0.00 -0.01 0.01 29 6 -0.01 0.01 0.02 -0.00 -0.02 0.01 0.00 -0.00 -0.01 30 6 0.01 -0.04 -0.01 -0.00 -0.02 0.01 -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 -0.07 0.00 0.00 0.06 0.01 -0.00 0.00 0.03 33 1 0.00 -0.04 0.03 -0.01 0.01 -0.03 -0.00 -0.03 0.00 34 1 0.01 -0.01 0.02 -0.04 0.00 -0.03 -0.06 -0.01 -0.07 35 1 -0.02 0.02 -0.01 0.06 0.14 0.08 0.00 0.09 0.02 36 1 -0.05 -0.15 0.10 -0.05 -0.01 0.32 0.14 0.10 -0.56 37 1 0.11 -0.39 -0.40 0.01 -0.09 -0.03 -0.03 0.09 0.11 38 1 -0.07 -0.07 0.34 -0.04 -0.04 0.19 0.01 0.01 -0.06 39 1 -0.01 -0.01 0.03 -0.00 0.01 0.01 0.00 0.00 -0.00 40 1 -0.03 -0.00 0.10 0.02 -0.00 -0.09 0.00 0.00 -0.01 41 1 0.00 -0.04 -0.01 0.03 -0.14 -0.08 0.00 0.00 -0.00 42 1 -0.31 0.01 0.17 0.19 0.00 -0.13 -0.10 0.00 0.02 43 1 0.30 0.06 -0.15 -0.12 -0.05 0.05 0.20 0.05 -0.06 88 89 90 A A A Frequencies -- 1331.1959 1336.3262 1345.7163 Red. masses -- 1.8121 2.4211 2.1692 Frc consts -- 1.8919 2.5473 2.3145 IR Inten -- 70.6754 8.0043 202.1333 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 0.01 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 0.01 -0.00 -0.01 5 1 -0.06 0.37 0.01 -0.02 0.11 -0.00 -0.01 0.09 0.01 6 7 -0.00 -0.05 0.00 0.01 0.15 -0.02 0.00 0.05 -0.02 7 7 -0.00 0.00 0.05 0.01 -0.02 -0.13 0.01 0.00 -0.05 8 7 0.00 0.00 0.04 0.01 0.00 -0.10 0.01 -0.02 -0.01 9 7 -0.01 0.04 0.02 0.01 0.01 -0.04 -0.04 0.02 0.13 10 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.01 0.05 -0.05 -0.02 -0.15 0.16 -0.01 -0.04 0.05 12 6 0.00 0.00 -0.01 -0.00 -0.03 0.01 -0.00 -0.01 0.01 13 6 -0.00 -0.00 -0.00 0.03 -0.00 0.03 -0.02 0.00 0.02 14 6 -0.08 -0.01 0.05 -0.02 -0.03 0.02 -0.03 -0.01 0.06 15 6 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 16 6 0.01 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 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 0.01 -0.00 0.01 -0.00 -0.01 -0.00 19 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 21 6 0.03 -0.03 -0.07 0.00 -0.01 -0.01 0.02 -0.01 -0.08 22 6 0.03 0.04 -0.10 0.00 0.04 -0.01 0.04 -0.04 -0.14 23 6 -0.01 0.05 0.03 -0.00 0.03 0.01 -0.00 -0.01 0.00 24 6 -0.01 -0.07 0.05 -0.00 -0.05 0.01 -0.01 0.04 0.04 25 6 0.01 -0.10 0.01 -0.00 -0.05 0.03 0.02 -0.00 -0.07 26 6 0.00 0.01 -0.02 -0.00 0.01 0.01 0.02 0.02 -0.08 27 6 -0.01 0.03 0.02 -0.00 0.02 0.01 -0.00 0.01 0.01 28 6 -0.00 0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.13 0.05 29 6 0.00 0.02 -0.03 0.00 0.00 -0.02 -0.00 0.03 0.00 30 6 0.00 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.04 0.02 31 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 32 1 0.01 -0.15 -0.18 -0.03 0.38 0.48 -0.01 0.10 0.13 33 1 -0.00 -0.01 -0.02 -0.01 0.06 0.18 -0.01 0.03 0.08 34 1 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.01 35 1 0.02 0.05 0.04 0.01 0.01 0.01 0.00 0.03 0.03 36 1 -0.16 -0.10 0.55 -0.06 -0.04 0.23 -0.08 -0.05 0.29 37 1 0.01 0.00 -0.04 0.01 0.00 -0.03 -0.01 -0.01 -0.00 38 1 0.07 0.06 -0.31 0.06 0.05 -0.27 -0.12 -0.08 0.50 39 1 0.04 -0.14 -0.11 0.05 -0.15 -0.13 -0.11 0.36 0.29 40 1 -0.07 -0.03 0.27 -0.05 -0.03 0.19 0.08 0.10 -0.35 41 1 -0.06 0.26 0.17 -0.05 0.18 0.13 0.07 -0.23 -0.20 42 1 0.02 -0.01 -0.03 -0.05 0.02 0.00 0.10 -0.02 -0.04 43 1 0.19 -0.02 -0.20 -0.27 0.01 0.33 0.11 0.01 -0.09 91 92 93 A A A Frequencies -- 1361.6709 1370.5806 1385.8101 Red. masses -- 2.4135 2.7687 4.8669 Frc consts -- 2.6366 3.0643 5.5069 IR Inten -- 471.9206 47.5536 663.6065 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 -0.01 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 -0.01 -0.01 -0.01 -0.01 4 8 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 5 1 0.01 -0.09 0.01 -0.00 0.02 -0.00 0.04 -0.29 -0.00 6 7 0.01 0.04 -0.05 -0.01 -0.04 0.07 -0.01 -0.03 0.06 7 7 0.01 0.03 -0.06 -0.01 -0.04 0.06 -0.01 -0.02 0.04 8 7 0.01 -0.06 0.05 -0.01 0.07 -0.08 0.01 0.04 -0.09 9 7 -0.03 -0.02 0.11 -0.04 0.01 0.13 -0.01 -0.10 0.06 10 7 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 11 6 -0.01 -0.04 0.03 0.00 0.04 -0.02 0.00 0.02 -0.00 12 6 -0.01 -0.00 0.05 0.01 0.00 -0.07 0.00 0.01 -0.03 13 6 -0.09 0.02 0.04 0.09 -0.02 -0.04 -0.05 -0.01 0.05 14 6 0.01 0.01 -0.01 -0.01 -0.02 0.08 0.07 -0.00 -0.03 15 6 -0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.02 -0.09 -0.00 16 6 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.03 -0.04 0.05 17 6 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.04 0.14 -0.06 18 6 -0.00 -0.00 -0.01 -0.01 -0.03 -0.01 -0.02 -0.10 -0.02 19 6 0.00 -0.01 0.00 0.02 -0.01 0.02 0.05 -0.03 0.06 20 6 0.00 -0.00 0.01 -0.00 0.04 -0.01 -0.01 0.15 -0.03 21 6 0.00 0.01 -0.01 0.01 0.01 -0.06 -0.03 -0.02 0.07 22 6 0.02 -0.04 -0.07 0.03 -0.05 -0.10 0.01 0.02 -0.04 23 6 0.01 -0.06 -0.02 0.01 -0.04 -0.02 0.00 -0.11 0.00 24 6 0.00 0.11 -0.02 -0.00 0.07 0.01 0.01 0.25 -0.06 25 6 0.01 0.07 -0.05 0.01 0.10 -0.07 -0.00 -0.19 0.06 26 6 -0.01 -0.04 0.05 -0.01 -0.03 0.04 0.03 0.01 -0.12 27 6 0.00 -0.05 0.01 0.01 -0.07 -0.00 -0.04 0.14 0.11 28 6 -0.00 0.16 -0.04 -0.00 0.13 -0.04 -0.00 -0.11 0.05 29 6 -0.01 -0.03 0.04 -0.01 -0.02 0.06 0.04 0.04 -0.17 30 6 0.02 -0.08 -0.04 0.02 -0.08 -0.04 -0.02 0.07 0.06 31 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 32 1 -0.01 0.11 0.11 0.01 -0.09 -0.09 0.00 0.00 -0.01 33 1 -0.00 0.01 0.09 0.00 -0.01 -0.11 0.01 -0.04 -0.12 34 1 -0.01 -0.00 -0.00 0.02 -0.02 0.02 0.07 -0.05 0.09 35 1 -0.01 0.02 0.01 -0.00 0.01 0.02 0.01 0.02 0.05 36 1 0.02 0.01 -0.07 -0.03 -0.01 0.12 0.09 0.01 -0.26 37 1 -0.04 0.06 0.15 -0.03 0.07 0.12 -0.03 -0.04 0.12 38 1 0.03 -0.02 -0.12 -0.01 -0.04 0.05 0.04 0.02 -0.16 39 1 0.05 -0.21 -0.10 0.00 -0.07 0.01 0.07 -0.24 -0.18 40 1 -0.07 -0.08 0.31 -0.03 -0.04 0.14 -0.09 -0.05 0.35 41 1 -0.03 0.10 0.11 -0.01 0.01 0.03 -0.04 0.13 0.11 42 1 0.33 -0.07 -0.09 -0.27 0.06 0.03 0.29 -0.05 -0.20 43 1 0.50 0.04 -0.48 -0.58 -0.02 0.58 -0.01 0.10 0.13 94 95 96 A A A Frequencies -- 1390.9720 1392.8896 1431.0037 Red. masses -- 5.1902 2.7320 3.7383 Frc consts -- 5.9166 3.1230 4.5102 IR Inten -- 102.4185 272.5278 77.6059 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 -0.00 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.02 3 9 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 4 8 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 5 1 -0.00 -0.03 -0.01 0.02 -0.11 -0.01 0.01 -0.11 0.02 6 7 0.01 0.04 -0.11 -0.01 -0.03 0.08 -0.00 -0.00 0.01 7 7 0.01 0.04 -0.05 -0.01 -0.03 0.04 0.00 -0.01 -0.02 8 7 -0.03 -0.07 0.16 0.03 0.07 -0.14 -0.00 -0.01 0.00 9 7 0.01 0.03 -0.04 0.01 0.04 -0.06 0.00 -0.00 -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 -0.01 -0.00 0.02 0.01 -0.00 0.01 0.02 12 6 -0.01 -0.01 0.08 0.01 -0.01 -0.06 0.00 0.01 -0.02 13 6 0.05 0.00 -0.10 -0.11 -0.02 0.13 -0.00 -0.01 -0.01 14 6 -0.01 0.10 0.01 0.02 -0.01 -0.03 0.05 0.02 0.03 15 6 -0.01 -0.21 0.01 -0.02 -0.10 -0.01 -0.16 -0.02 -0.18 16 6 0.08 -0.06 0.11 0.03 0.00 0.04 0.10 0.12 0.12 17 6 -0.10 0.22 -0.12 -0.02 0.08 -0.02 0.10 -0.08 0.11 18 6 -0.03 -0.18 -0.04 0.00 -0.06 0.00 -0.14 -0.15 -0.16 19 6 0.10 -0.02 0.12 0.01 -0.00 0.01 0.08 0.13 0.09 20 6 -0.03 0.24 -0.07 -0.01 0.08 -0.03 0.04 -0.10 0.06 21 6 0.00 -0.01 -0.02 0.01 -0.00 -0.01 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.02 23 6 -0.00 0.04 0.00 -0.00 0.06 0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.09 0.02 -0.00 -0.13 0.03 -0.00 0.01 0.00 25 6 -0.00 0.04 -0.01 -0.00 0.06 -0.01 0.00 -0.00 -0.00 26 6 -0.01 0.00 0.03 -0.01 0.00 0.05 0.00 -0.00 -0.00 27 6 0.01 -0.03 -0.03 0.02 -0.05 -0.05 -0.00 0.00 0.00 28 6 0.00 0.02 -0.01 0.00 0.03 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.01 0.04 -0.02 -0.01 0.07 0.00 0.00 -0.00 30 6 0.01 -0.01 -0.02 0.01 -0.02 -0.03 -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 0.02 0.02 -0.00 -0.03 -0.01 33 1 -0.01 0.02 0.16 0.01 -0.04 -0.13 0.00 0.04 0.03 34 1 0.08 -0.07 0.08 0.05 0.00 0.07 -0.29 0.16 -0.41 35 1 0.03 0.01 0.05 0.05 0.04 0.03 0.08 0.63 0.19 36 1 0.05 -0.00 -0.10 -0.03 -0.01 0.10 0.00 0.00 -0.02 37 1 0.01 0.00 -0.05 0.02 0.00 -0.09 -0.00 0.00 0.01 38 1 -0.00 0.00 0.02 -0.01 0.00 0.03 -0.00 -0.00 0.00 39 1 -0.02 0.08 0.05 -0.03 0.12 0.07 0.00 -0.01 -0.00 40 1 0.03 0.02 -0.12 0.04 0.03 -0.18 -0.00 -0.00 0.01 41 1 0.01 -0.03 -0.03 0.02 -0.04 -0.05 0.00 -0.00 -0.00 42 1 -0.52 0.06 0.43 0.63 -0.11 -0.45 -0.02 -0.03 0.12 43 1 0.06 -0.12 -0.24 0.28 0.18 -0.02 0.03 0.07 0.04 97 98 99 A A A Frequencies -- 1436.9160 1462.3194 1471.0008 Red. masses -- 4.4642 2.6495 3.3227 Frc consts -- 5.4307 3.3381 4.2361 IR Inten -- 21.5521 260.3063 173.7093 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 0.02 0.03 0.03 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.01 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 -0.03 0.00 -0.00 -0.01 0.04 -0.00 0.02 -0.00 6 7 0.02 0.07 -0.20 -0.00 -0.01 0.02 0.00 0.00 -0.00 7 7 -0.02 0.09 0.19 -0.00 0.01 0.01 0.00 -0.00 -0.00 8 7 0.01 0.16 -0.01 0.02 -0.03 -0.05 0.00 0.01 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 6 0.02 -0.18 -0.22 0.00 -0.01 -0.00 -0.00 0.00 0.00 12 6 -0.03 -0.11 0.28 -0.00 0.03 0.01 0.00 -0.01 -0.00 13 6 0.00 -0.04 -0.00 0.01 0.03 0.08 -0.00 -0.00 0.01 14 6 0.01 -0.01 0.02 0.00 -0.04 -0.02 -0.01 0.00 0.01 15 6 -0.02 -0.01 -0.02 0.02 0.13 0.02 0.00 -0.01 0.00 16 6 0.01 0.02 0.01 0.05 -0.04 0.07 0.01 0.00 0.01 17 6 0.02 -0.01 0.02 -0.09 -0.09 -0.11 -0.01 -0.01 -0.01 18 6 -0.01 -0.01 -0.01 -0.04 0.04 -0.05 0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 0.14 -0.02 0.16 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.10 -0.03 -0.10 -0.01 0.00 -0.01 21 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.02 0.04 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.12 0.01 25 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.13 -0.05 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.09 -0.16 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.12 -0.06 29 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.10 -0.14 30 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.06 0.07 0.19 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 32 1 0.01 0.34 0.04 -0.00 0.05 0.03 -0.00 -0.00 0.00 33 1 0.00 -0.47 -0.29 0.01 -0.00 -0.06 -0.00 0.00 0.01 34 1 -0.02 0.02 -0.02 -0.26 -0.04 -0.36 -0.01 0.00 -0.02 35 1 0.02 0.07 0.02 -0.15 -0.23 -0.15 -0.00 -0.03 -0.02 36 1 -0.01 -0.01 0.02 -0.03 0.00 0.10 -0.03 0.00 0.09 37 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 -0.07 38 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.20 0.40 39 1 -0.00 0.00 0.00 -0.01 0.03 0.01 0.08 -0.42 -0.15 40 1 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.06 -0.21 0.29 41 1 -0.00 0.00 0.00 -0.00 0.02 0.01 0.08 -0.44 -0.18 42 1 0.10 0.01 -0.44 -0.20 0.18 -0.42 0.00 0.01 -0.06 43 1 -0.20 -0.05 0.17 -0.13 -0.43 -0.28 0.01 -0.03 -0.03 100 101 102 A A A Frequencies -- 1476.6330 1502.7798 1507.1688 Red. masses -- 1.5001 4.4644 3.4328 Frc consts -- 1.9271 5.9403 4.5944 IR Inten -- 60.5568 294.4581 51.2299 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 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.01 -0.01 0.01 0.03 -0.06 7 7 0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.01 -0.10 -0.11 8 7 -0.02 0.05 0.04 -0.00 0.04 0.03 -0.02 0.24 0.21 9 7 0.00 -0.00 -0.00 0.05 0.05 -0.19 -0.01 -0.01 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 0.01 0.02 -0.01 0.09 0.10 12 6 -0.00 -0.04 -0.00 0.00 -0.03 -0.01 0.00 -0.19 -0.07 13 6 -0.03 -0.04 -0.09 -0.00 -0.01 0.00 0.01 -0.05 -0.01 14 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.05 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.02 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 17 6 -0.04 -0.05 -0.05 0.00 0.03 0.01 0.00 0.00 0.00 18 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 6 0.05 -0.02 0.06 -0.01 -0.00 -0.01 0.00 -0.00 0.00 20 6 -0.05 -0.01 -0.05 0.01 -0.00 0.01 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.00 0.01 -0.01 22 6 -0.00 0.00 0.00 -0.03 0.00 0.09 -0.00 -0.01 0.01 23 6 0.00 -0.00 -0.00 0.04 -0.17 -0.15 -0.00 0.01 0.01 24 6 -0.00 0.00 0.00 -0.10 0.08 0.35 0.01 0.01 -0.05 25 6 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.00 -0.00 0.01 26 6 0.00 0.00 -0.00 0.03 0.03 -0.12 -0.01 -0.00 0.02 27 6 0.00 -0.00 0.00 0.00 -0.08 0.02 0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.04 0.09 0.00 -0.01 -0.01 29 6 -0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.05 -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 -0.04 -0.02 -0.00 -0.04 -0.01 -0.01 -0.31 -0.10 33 1 -0.01 -0.01 0.05 -0.01 -0.00 0.05 -0.04 -0.01 0.32 34 1 -0.11 -0.02 -0.15 0.03 -0.01 0.05 -0.00 0.00 0.00 35 1 -0.07 -0.12 -0.07 0.02 0.02 0.02 0.00 0.01 0.00 36 1 -0.01 -0.00 0.07 -0.02 0.02 0.06 -0.01 0.01 0.03 37 1 -0.00 0.00 0.00 -0.11 0.22 0.40 0.01 -0.03 -0.04 38 1 -0.00 0.00 0.00 -0.09 -0.04 0.33 0.02 0.01 -0.06 39 1 -0.00 0.00 0.00 -0.08 0.20 0.25 0.01 -0.02 -0.03 40 1 -0.00 0.00 0.00 -0.09 -0.00 0.35 0.01 0.01 -0.05 41 1 -0.00 0.00 0.00 -0.07 0.20 0.19 0.01 -0.01 -0.02 42 1 0.42 -0.24 0.42 0.02 0.01 -0.11 0.04 0.06 -0.70 43 1 0.16 0.55 0.38 -0.01 -0.03 -0.01 -0.15 -0.23 -0.06 103 104 105 A A A Frequencies -- 1571.6014 1586.6852 1590.2184 Red. masses -- 3.5151 5.5431 7.5042 Frc consts -- 5.1154 8.2222 11.1807 IR Inten -- 37.1584 83.3580 1537.1157 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 -0.01 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 5 1 0.00 -0.02 0.01 -0.01 0.04 -0.01 0.00 0.01 0.01 6 7 0.00 -0.00 -0.01 -0.01 0.03 0.09 0.01 -0.03 -0.09 7 7 0.00 -0.01 -0.01 -0.00 0.06 0.06 0.00 -0.05 -0.05 8 7 -0.00 0.01 0.00 -0.00 0.00 0.05 0.01 -0.01 -0.06 9 7 -0.01 0.02 0.03 -0.01 -0.05 0.04 0.00 0.05 -0.02 10 7 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.00 0.00 0.00 11 6 -0.00 0.02 0.02 0.01 -0.11 -0.10 -0.01 0.11 0.09 12 6 -0.00 -0.00 0.02 0.01 -0.03 -0.13 -0.01 0.04 0.14 13 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.02 -0.00 -0.03 -0.03 -0.00 0.04 0.01 -0.04 -0.06 15 6 -0.02 -0.04 -0.02 0.06 0.15 0.06 0.11 0.33 0.11 16 6 0.01 0.03 0.01 -0.03 -0.09 -0.03 -0.09 -0.16 -0.10 17 6 0.01 -0.06 0.01 -0.01 0.17 -0.02 0.01 0.30 0.00 18 6 0.00 0.04 0.00 -0.02 -0.14 -0.03 -0.07 -0.28 -0.09 19 6 0.01 -0.01 0.01 -0.00 0.05 -0.00 0.05 0.09 0.05 20 6 -0.00 0.04 -0.01 0.00 -0.13 0.02 -0.01 -0.22 0.02 21 6 -0.05 -0.06 0.16 0.07 0.08 -0.23 -0.06 -0.05 0.17 22 6 0.05 0.05 -0.16 -0.07 -0.07 0.23 0.05 0.06 -0.17 23 6 -0.01 0.06 0.04 -0.01 0.03 0.03 -0.01 0.03 0.03 24 6 0.03 -0.11 -0.09 0.05 0.02 -0.19 -0.02 -0.09 0.07 25 6 -0.05 0.08 0.16 -0.04 0.08 0.12 0.01 -0.03 -0.02 26 6 0.02 0.06 -0.11 0.00 0.02 -0.02 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.02 -0.05 -0.05 -0.00 -0.01 0.02 28 6 -0.04 0.06 0.14 -0.03 -0.02 0.11 0.01 0.04 -0.04 29 6 0.03 0.05 -0.13 0.03 0.05 -0.12 -0.01 -0.03 0.05 30 6 0.02 -0.11 -0.03 0.01 -0.09 -0.02 -0.00 0.04 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 -0.05 -0.02 -0.01 0.27 0.10 0.00 -0.26 -0.10 33 1 0.00 -0.02 -0.02 -0.01 0.15 0.18 0.01 -0.16 -0.19 34 1 -0.02 0.03 -0.04 0.05 -0.10 0.09 0.11 -0.19 0.20 35 1 -0.02 -0.03 -0.03 0.06 0.11 0.10 0.08 0.26 0.20 36 1 0.08 -0.02 -0.22 -0.12 0.03 0.33 0.06 -0.02 -0.17 37 1 0.03 -0.05 -0.11 0.03 -0.09 -0.15 -0.00 0.02 0.01 38 1 -0.11 -0.03 0.46 -0.05 -0.01 0.20 -0.00 -0.00 0.01 39 1 -0.10 0.27 0.28 -0.05 0.17 0.13 0.01 -0.05 -0.01 40 1 -0.10 -0.03 0.40 -0.07 -0.01 0.28 0.02 -0.01 -0.09 41 1 -0.09 0.24 0.27 -0.07 0.17 0.20 0.02 -0.06 -0.07 42 1 -0.02 0.01 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.03 43 1 -0.03 -0.02 0.01 0.06 0.02 -0.05 -0.05 0.05 0.10 106 107 108 A A A Frequencies -- 1592.9532 1639.5593 1652.1066 Red. masses -- 5.0035 7.0717 7.7702 Frc consts -- 7.4805 11.2003 12.4957 IR Inten -- 56.5706 1.1707 101.9146 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 0.01 -0.00 4 8 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.02 -0.06 -0.17 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.01 -0.11 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.02 -0.03 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.04 0.02 -0.00 0.04 -0.00 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 -0.01 0.21 0.19 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.03 0.08 0.29 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.01 0.04 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.03 0.02 0.05 0.00 -0.00 -0.01 0.02 -0.00 -0.03 15 6 -0.01 -0.04 -0.01 0.01 0.01 0.01 -0.12 0.06 -0.13 16 6 0.02 0.01 0.02 -0.02 0.00 -0.02 0.27 -0.08 0.33 17 6 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.21 0.17 -0.27 18 6 0.01 0.03 0.02 -0.01 -0.01 -0.01 0.13 0.04 0.14 19 6 -0.02 -0.00 -0.02 0.01 0.00 0.02 -0.21 0.04 -0.25 20 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.13 -0.22 0.17 21 6 0.06 0.05 -0.17 -0.02 -0.02 0.06 -0.02 -0.01 0.06 22 6 -0.05 -0.05 0.17 0.02 0.01 -0.07 0.01 0.01 -0.04 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 -0.01 24 6 0.03 0.05 -0.10 -0.01 -0.09 0.07 -0.01 -0.00 0.02 25 6 -0.01 0.04 0.04 0.01 0.36 -0.16 0.00 0.01 -0.01 26 6 -0.00 0.00 0.01 -0.03 -0.19 0.17 -0.00 -0.01 0.01 27 6 0.01 -0.01 -0.02 -0.04 0.27 0.05 -0.00 0.01 0.00 28 6 -0.01 -0.03 0.05 0.01 -0.33 0.09 0.00 -0.01 0.00 29 6 0.01 0.03 -0.06 0.02 0.16 -0.14 -0.00 0.01 -0.00 30 6 0.01 -0.04 -0.01 0.03 -0.24 -0.02 0.00 -0.01 -0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.01 -0.50 -0.18 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.02 -0.31 -0.40 -0.00 0.00 0.00 0.00 0.00 0.01 34 1 -0.02 0.02 -0.03 0.02 -0.00 0.02 -0.33 -0.07 -0.43 35 1 0.00 -0.04 -0.02 -0.00 0.02 0.00 0.01 -0.26 0.05 36 1 -0.08 0.02 0.22 0.02 -0.01 -0.07 0.02 0.01 -0.11 37 1 0.01 -0.04 -0.06 -0.01 0.07 0.06 -0.01 0.01 0.02 38 1 -0.01 -0.00 0.04 0.10 -0.13 -0.34 0.00 -0.01 -0.01 39 1 -0.01 0.06 0.03 0.10 -0.18 -0.33 0.01 -0.01 -0.02 40 1 -0.03 0.00 0.12 -0.07 0.12 0.22 -0.00 0.01 0.00 41 1 -0.03 0.07 0.09 -0.07 0.07 0.25 -0.00 0.00 0.01 42 1 0.01 -0.02 0.07 0.00 0.00 -0.00 -0.04 0.01 -0.02 43 1 -0.00 0.05 0.09 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1690.8911 2380.6306 3142.7309 Red. masses -- 6.0982 12.6821 1.0655 Frc consts -- 10.2726 42.3471 6.2003 IR Inten -- 25.5605 204.6704 10.3934 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 0.00 -0.01 -0.02 0.15 -0.20 -0.53 -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 -0.00 -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 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.01 0.00 -0.03 -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 -0.05 -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 0.07 -0.16 -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 -0.02 -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 0.00 -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 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.08 0.14 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.00 39 1 -0.06 0.32 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.07 -0.15 0.32 0.00 -0.01 0.00 -0.00 0.00 0.00 41 1 0.06 -0.33 -0.13 -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 -0.38 -0.07 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.49 0.56 -0.53 112 113 114 A A A Frequencies -- 3177.3470 3240.0482 3251.7136 Red. masses -- 1.0882 1.1023 1.0888 Frc consts -- 6.4727 6.8178 6.7830 IR Inten -- 338.7231 0.8387 6.2674 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 -0.05 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 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.04 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 -0.01 -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 0.63 -0.46 0.62 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 -0.10 0.80 0.10 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.36 0.43 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.11 0.02 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.05 42 1 -0.00 -0.00 -0.00 0.23 0.87 0.16 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.21 0.23 -0.22 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3255.9626 3263.8807 3265.9900 Red. masses -- 1.0898 1.0914 1.0963 Frc consts -- 6.8070 6.8502 6.8901 IR Inten -- 1.5380 6.6664 12.2562 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 -0.09 -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 -0.00 -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 0.01 0.00 -0.00 0.00 0.00 -0.01 0.05 0.01 27 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.04 -0.06 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 0.01 0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.01 -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 -0.00 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 0.01 1.00 0.02 -0.00 -0.01 -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 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 37 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.05 -0.03 38 1 0.01 -0.11 -0.01 0.00 -0.01 -0.00 0.07 -0.55 -0.08 39 1 0.01 0.05 -0.06 -0.00 -0.01 0.01 -0.11 -0.51 0.61 40 1 -0.10 0.83 0.12 0.00 -0.00 -0.00 0.01 -0.08 -0.01 41 1 -0.07 -0.33 0.39 0.00 0.00 -0.00 -0.02 -0.09 0.11 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 -- 3269.8013 3271.8846 3302.4562 Red. masses -- 1.0959 1.0884 1.0974 Frc consts -- 6.9033 6.8651 7.0518 IR Inten -- 3.6823 26.7630 7.0293 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 -0.09 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.01 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 -0.11 -0.47 0.87 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.08 0.04 34 1 0.00 0.00 0.00 0.00 0.02 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 0.01 0.99 0.10 -0.00 0.00 0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 -0.01 0.09 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 39 1 0.02 0.08 -0.10 -0.00 -0.00 0.01 0.00 0.00 -0.00 40 1 0.06 -0.50 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.12 -0.53 0.64 0.00 0.00 -0.00 -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 -- 3309.2583 3323.2235 3829.5065 Red. masses -- 1.0941 1.1002 1.0662 Frc consts -- 7.0597 7.1591 9.2129 IR Inten -- 41.6228 1.7650 60.2822 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 0.97 0.21 0.08 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 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.08 0.87 -0.47 -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 0.14 0.80 -0.57 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.08 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 -- 5379.12307******************** X -0.20579 -0.62658 0.75170 Y 0.01508 0.76602 0.64265 Z 0.97848 -0.14358 0.14819 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01610 0.00280 0.00267 Rotational constants (GHZ): 0.33551 0.05844 0.05565 Zero-point vibrational energy 805617.0 (Joules/Mol) 192.54709 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.40 27.54 40.81 45.12 60.35 (Kelvin) 68.40 86.91 106.03 129.85 144.15 186.40 198.05 234.81 239.40 260.01 273.57 324.28 356.04 400.64 413.05 427.63 451.94 492.59 521.26 548.21 568.42 582.08 584.93 636.77 649.16 664.55 698.25 728.57 768.31 784.29 803.44 816.89 819.85 838.87 856.86 869.26 915.47 945.59 964.95 971.63 976.58 1004.53 1010.47 1075.66 1077.95 1116.65 1138.50 1173.95 1181.30 1219.05 1230.75 1250.31 1255.32 1263.20 1270.51 1308.05 1311.83 1318.31 1352.88 1374.25 1405.07 1422.20 1448.65 1451.12 1489.04 1496.14 1506.40 1513.00 1592.49 1660.21 1695.30 1700.19 1712.35 1747.04 1760.80 1790.30 1794.02 1808.62 1811.48 1847.62 1864.59 1882.35 1915.29 1922.68 1936.19 1959.14 1971.96 1993.87 2001.30 2004.06 2058.90 2067.40 2103.95 2116.44 2124.55 2162.16 2168.48 2261.18 2282.89 2287.97 2291.90 2358.96 2377.01 2432.82 3425.20 4521.69 4571.49 4661.71 4678.49 4684.60 4696.00 4699.03 4704.51 4707.51 4751.50 4761.28 4781.38 5509.81 Zero-point correction= 0.306843 (Hartree/Particle) Thermal correction to Energy= 0.331732 Thermal correction to Enthalpy= 0.332676 Thermal correction to Gibbs Free Energy= 0.248079 Sum of electronic and zero-point Energies= -1756.498247 Sum of electronic and thermal Energies= -1756.473358 Sum of electronic and thermal Enthalpies= -1756.472414 Sum of electronic and thermal Free Energies= -1756.557011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 208.165 95.038 178.050 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 36.930 Vibrational 206.388 89.077 97.116 Vibration 1 0.593 1.987 7.417 Vibration 2 0.593 1.986 6.721 Vibration 3 0.593 1.984 5.941 Vibration 4 0.594 1.983 5.741 Vibration 5 0.595 1.980 5.165 Vibration 6 0.595 1.979 4.917 Vibration 7 0.597 1.973 4.444 Vibration 8 0.599 1.966 4.052 Vibration 9 0.602 1.956 3.655 Vibration 10 0.604 1.949 3.451 Vibration 11 0.612 1.924 2.953 Vibration 12 0.614 1.916 2.836 Vibration 13 0.623 1.888 2.512 Vibration 14 0.624 1.884 2.476 Vibration 15 0.630 1.866 2.321 Vibration 16 0.633 1.853 2.226 Vibration 17 0.650 1.802 1.915 Vibration 18 0.661 1.767 1.749 Vibration 19 0.679 1.713 1.543 Vibration 20 0.684 1.698 1.491 Vibration 21 0.691 1.679 1.433 Vibration 22 0.702 1.647 1.341 Vibration 23 0.721 1.591 1.201 Vibration 24 0.736 1.550 1.112 Vibration 25 0.751 1.511 1.035 Vibration 26 0.762 1.481 0.981 Vibration 27 0.770 1.460 0.946 Vibration 28 0.771 1.456 0.939 Vibration 29 0.802 1.377 0.819 Vibration 30 0.810 1.358 0.792 Vibration 31 0.820 1.335 0.761 Vibration 32 0.841 1.283 0.696 Vibration 33 0.862 1.236 0.642 Vibration 34 0.889 1.175 0.578 Vibration 35 0.900 1.150 0.554 Vibration 36 0.914 1.121 0.527 Vibration 37 0.924 1.101 0.509 Vibration 38 0.926 1.097 0.505 Vibration 39 0.940 1.068 0.480 Vibration 40 0.953 1.041 0.457 Vibration 41 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.779266-114 -114.108314 -262.744103 Total V=0 0.107076D+28 27.029691 62.238163 Vib (Bot) 0.873264-130 -130.058854 -299.471580 Vib (Bot) 1 0.153637D+02 1.186495 2.732005 Vib (Bot) 2 0.108217D+02 1.034294 2.381549 Vib (Bot) 3 0.730067D+01 0.863363 1.987966 Vib (Bot) 4 0.660144D+01 0.819639 1.887287 Vib (Bot) 5 0.493165D+01 0.692993 1.595674 Vib (Bot) 6 0.434925D+01 0.638415 1.470004 Vib (Bot) 7 0.341843D+01 0.533826 1.229180 Vib (Bot) 8 0.279713D+01 0.446713 1.028594 Vib (Bot) 9 0.227798D+01 0.357551 0.823291 Vib (Bot) 10 0.204837D+01 0.311408 0.717044 Vib (Bot) 11 0.157374D+01 0.196932 0.453452 Vib (Bot) 12 0.147811D+01 0.169708 0.390768 Vib (Bot) 13 0.123751D+01 0.092547 0.213098 Vib (Bot) 14 0.121258D+01 0.083709 0.192748 Vib (Bot) 15 0.111112D+01 0.045761 0.105369 Vib (Bot) 16 0.105255D+01 0.022244 0.051219 Vib (Bot) 17 0.875606D+00 -0.057691 -0.132839 Vib (Bot) 18 0.789651D+00 -0.102565 -0.236164 Vib (Bot) 19 0.691015D+00 -0.160512 -0.369593 Vib (Bot) 20 0.667169D+00 -0.175764 -0.404712 Vib (Bot) 21 0.640848D+00 -0.193245 -0.444964 Vib (Bot) 22 0.600537D+00 -0.221460 -0.509931 Vib (Bot) 23 0.541546D+00 -0.266364 -0.613326 Vib (Bot) 24 0.505147D+00 -0.296583 -0.682906 Vib (Bot) 25 0.474186D+00 -0.324051 -0.746155 Vib (Bot) 26 0.452774D+00 -0.344119 -0.792363 Vib (Bot) 27 0.439087D+00 -0.357449 -0.823057 Vib (Bot) 28 0.436303D+00 -0.360212 -0.829419 Vib (Bot) 29 0.389798D+00 -0.409161 -0.942127 Vib (Bot) 30 0.379714D+00 -0.420543 -0.968336 Vib (Bot) 31 0.367670D+00 -0.434542 -1.000570 Vib (Bot) 32 0.343049D+00 -0.464644 -1.069882 Vib (Bot) 33 0.322720D+00 -0.491174 -1.130971 Vib (Bot) 34 0.298375D+00 -0.525238 -1.209405 Vib (Bot) 35 0.289241D+00 -0.538740 -1.240495 Vib (Bot) 36 0.278756D+00 -0.554776 -1.277419 Vib (Bot) 37 0.271666D+00 -0.565965 -1.303182 Vib (Bot) 38 0.270139D+00 -0.568413 -1.308819 Vib (Bot) 39 0.260557D+00 -0.584098 -1.344935 Vib (Bot) 40 0.251872D+00 -0.598821 -1.378836 Vib (Bot) 41 0.246091D+00 -0.608904 -1.402052 Vib (V=0) 0.119991D+12 11.079150 25.510686 Vib (V=0) 1 0.158718D+02 1.200626 2.764544 Vib (V=0) 2 0.113332D+02 1.054352 2.427736 Vib (V=0) 3 0.781777D+01 0.893083 2.056399 Vib (V=0) 4 0.712035D+01 0.852501 1.962956 Vib (V=0) 5 0.545694D+01 0.736949 1.696887 Vib (V=0) 6 0.487790D+01 0.688233 1.584715 Vib (V=0) 7 0.395480D+01 0.597124 1.374930 Vib (V=0) 8 0.334147D+01 0.523937 1.206410 Vib (V=0) 9 0.283221D+01 0.452126 1.041058 Vib (V=0) 10 0.260851D+01 0.416393 0.958779 Vib (V=0) 11 0.215126D+01 0.332692 0.766051 Vib (V=0) 12 0.206039D+01 0.313950 0.722896 Vib (V=0) 13 0.183470D+01 0.263565 0.606881 Vib (V=0) 14 0.181162D+01 0.258067 0.594221 Vib (V=0) 15 0.171844D+01 0.235134 0.541415 Vib (V=0) 16 0.166528D+01 0.221486 0.509991 Vib (V=0) 17 0.150831D+01 0.178490 0.410989 Vib (V=0) 18 0.143464D+01 0.156742 0.360913 Vib (V=0) 19 0.135294D+01 0.131278 0.302278 Vib (V=0) 20 0.133374D+01 0.125070 0.287984 Vib (V=0) 21 0.131283D+01 0.118207 0.272182 Vib (V=0) 22 0.128144D+01 0.107697 0.247982 Vib (V=0) 23 0.123707D+01 0.092394 0.212746 Vib (V=0) 24 0.121076D+01 0.083056 0.191244 Vib (V=0) 25 0.118910D+01 0.075217 0.173193 Vib (V=0) 26 0.117454D+01 0.069868 0.160876 Vib (V=0) 27 0.116543D+01 0.066486 0.153090 Vib (V=0) 28 0.116360D+01 0.065802 0.151515 Vib (V=0) 29 0.113399D+01 0.054609 0.125742 Vib (V=0) 30 0.112784D+01 0.052247 0.120304 Vib (V=0) 31 0.112063D+01 0.049462 0.113891 Vib (V=0) 32 0.110637D+01 0.043900 0.101083 Vib (V=0) 33 0.109510D+01 0.039455 0.090849 Vib (V=0) 34 0.108226D+01 0.034332 0.079052 Vib (V=0) 35 0.107763D+01 0.032471 0.074767 Vib (V=0) 36 0.107246D+01 0.030379 0.069951 Vib (V=0) 37 0.106904D+01 0.028993 0.066758 Vib (V=0) 38 0.106831D+01 0.028697 0.066077 Vib (V=0) 39 0.106382D+01 0.026867 0.061864 Vib (V=0) 40 0.105986D+01 0.025247 0.058134 Vib (V=0) 41 0.105728D+01 0.024190 0.055700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.262747D+08 7.419538 17.084118 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000909 -0.000000205 -0.000000531 2 9 -0.000001877 0.000002489 0.000000685 3 9 0.000000684 -0.000000067 0.000000256 4 8 -0.000001484 0.000000068 -0.000000574 5 1 -0.000001648 0.000000604 -0.000000316 6 7 -0.000002458 -0.000000313 -0.000001214 7 7 -0.000000882 -0.000000481 -0.000000673 8 7 -0.000001384 -0.000000630 -0.000000966 9 7 0.000000673 -0.000000238 0.000000105 10 7 0.000003747 -0.000000732 0.000001054 11 6 -0.000001851 -0.000000303 -0.000000859 12 6 -0.000002046 -0.000000490 -0.000001079 13 6 -0.000000742 -0.000000779 -0.000000728 14 6 -0.000000756 -0.000000053 -0.000000282 15 6 -0.000000618 0.000000716 0.000000138 16 6 -0.000001297 0.000001281 0.000000221 17 6 -0.000001193 0.000001904 0.000000639 18 6 -0.000000446 0.000001939 0.000000937 19 6 0.000000215 0.000001167 0.000000839 20 6 0.000000134 0.000000728 0.000000457 21 6 0.000000017 -0.000000113 -0.000000149 22 6 -0.000000066 -0.000000250 -0.000000122 23 6 -0.000000394 -0.000000372 -0.000000351 24 6 0.000000503 -0.000000310 0.000000066 25 6 0.000001189 -0.000000415 0.000000205 26 6 0.000001043 -0.000000564 0.000000089 27 6 0.000001703 -0.000000648 0.000000296 28 6 0.000002523 -0.000000599 0.000000624 29 6 0.000002655 -0.000000451 0.000000781 30 6 0.000001995 -0.000000390 0.000000559 31 6 0.000003136 -0.000000618 0.000001003 32 1 -0.000001767 -0.000000166 -0.000000810 33 1 -0.000002490 -0.000000574 -0.000001335 34 1 -0.000001912 0.000001291 -0.000000009 35 1 -0.000000423 0.000002438 0.000001246 36 1 0.000000618 -0.000000168 0.000000160 37 1 -0.000000642 -0.000000412 -0.000000472 38 1 0.000000413 -0.000000608 -0.000000186 39 1 0.000001581 -0.000000741 0.000000221 40 1 0.000003280 -0.000000410 0.000001075 41 1 0.000002104 -0.000000287 0.000000680 42 1 -0.000000070 -0.000000975 -0.000000602 43 1 -0.000000855 -0.000001260 -0.000001079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001133 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000094 RMS 0.000000021 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 --- 0.00103 0.00347 0.00456 0.00494 0.00598 Eigenvalues --- 0.00797 0.01160 0.01173 0.01550 0.01577 Eigenvalues --- 0.01678 0.01694 0.01756 0.01843 0.01848 Eigenvalues --- 0.02050 0.02168 0.02285 0.02338 0.02364 Eigenvalues --- 0.02439 0.02592 0.02646 0.02713 0.02735 Eigenvalues --- 0.02805 0.02850 0.03120 0.03343 0.03576 Eigenvalues --- 0.03757 0.04243 0.04267 0.04760 0.05425 Eigenvalues --- 0.05556 0.05790 0.06314 0.06497 0.07203 Eigenvalues --- 0.07324 0.07940 0.08121 0.09930 0.10641 Eigenvalues --- 0.10735 0.11023 0.11236 0.11459 0.11672 Eigenvalues --- 0.11894 0.11967 0.12001 0.12099 0.12785 Eigenvalues --- 0.14168 0.14785 0.15397 0.15690 0.16189 Eigenvalues --- 0.17638 0.17879 0.18081 0.18216 0.18909 Eigenvalues --- 0.19220 0.19513 0.20312 0.21006 0.21595 Eigenvalues --- 0.22604 0.23622 0.24017 0.24484 0.26413 Eigenvalues --- 0.26851 0.28006 0.28578 0.29577 0.30239 Eigenvalues --- 0.31237 0.31906 0.32398 0.34992 0.35253 Eigenvalues --- 0.35477 0.36053 0.36661 0.37035 0.37325 Eigenvalues --- 0.37367 0.37524 0.37724 0.37826 0.37962 Eigenvalues --- 0.38102 0.38321 0.38731 0.38876 0.39145 Eigenvalues --- 0.40112 0.40275 0.41219 0.41607 0.43693 Eigenvalues --- 0.43934 0.44059 0.45003 0.46793 0.46871 Eigenvalues --- 0.47328 0.47974 0.48675 0.49391 0.52402 Eigenvalues --- 0.52889 0.53195 0.53643 0.53983 0.54488 Eigenvalues --- 0.58040 0.62664 1.27930 Angle between quadratic step and forces= 78.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33882 -0.00000 0.00000 -0.00000 -0.00000 3.33882 R2 3.17219 0.00000 0.00000 0.00000 0.00000 3.17219 R3 2.54795 0.00000 0.00000 0.00000 0.00000 2.54795 R4 2.59996 -0.00000 0.00000 -0.00000 -0.00000 2.59996 R5 1.82356 0.00000 0.00000 0.00000 0.00000 1.82356 R6 2.66077 0.00000 0.00000 0.00000 0.00000 2.66077 R7 2.56489 0.00000 0.00000 0.00000 0.00000 2.56489 R8 2.48996 0.00000 0.00000 0.00000 0.00000 2.48996 R9 2.55377 -0.00000 0.00000 -0.00000 -0.00000 2.55377 R10 2.48885 0.00000 0.00000 0.00000 0.00000 2.48885 R11 2.54001 -0.00000 0.00000 -0.00000 -0.00000 2.54001 R12 2.71926 0.00000 0.00000 0.00000 0.00000 2.71926 R13 2.53205 0.00000 0.00000 0.00000 0.00000 2.53205 R14 2.52077 0.00000 0.00000 0.00000 0.00000 2.52077 R15 2.19010 -0.00000 0.00000 -0.00000 -0.00000 2.19010 R16 2.03580 0.00000 0.00000 0.00000 0.00000 2.03580 R17 2.03323 0.00000 0.00000 0.00000 0.00000 2.03323 R18 2.92124 0.00000 0.00000 0.00000 0.00000 2.92124 R19 2.04703 0.00000 0.00000 0.00000 0.00000 2.04703 R20 2.05600 0.00000 0.00000 0.00000 0.00000 2.05600 R21 2.94136 -0.00000 0.00000 -0.00000 -0.00000 2.94136 R22 2.78130 -0.00000 0.00000 -0.00000 -0.00000 2.78130 R23 2.63458 0.00000 0.00000 0.00000 0.00000 2.63458 R24 2.62774 -0.00000 0.00000 -0.00000 -0.00000 2.62774 R25 2.61317 0.00000 0.00000 0.00000 0.00000 2.61317 R26 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 R27 2.63092 -0.00000 0.00000 0.00000 0.00000 2.63092 R28 2.61431 -0.00000 0.00000 -0.00000 -0.00000 2.61431 R29 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R30 2.58005 -0.00000 0.00000 -0.00000 -0.00000 2.58005 R31 2.60319 0.00000 0.00000 0.00000 0.00000 2.60319 R32 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R33 2.65000 0.00000 0.00000 0.00000 0.00000 2.65000 R34 2.03600 0.00000 0.00000 0.00000 0.00000 2.03600 R35 2.77352 -0.00000 0.00000 -0.00000 -0.00000 2.77352 R36 2.64019 0.00000 0.00000 0.00000 0.00000 2.64019 R37 2.64197 -0.00000 0.00000 -0.00000 -0.00000 2.64197 R38 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R39 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R40 2.64066 0.00000 0.00000 0.00000 0.00000 2.64066 R41 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 R42 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R43 2.69855 0.00000 0.00000 0.00000 0.00000 2.69855 R44 2.61022 0.00000 0.00000 0.00000 0.00000 2.61022 R45 2.04091 0.00000 0.00000 0.00000 0.00000 2.04091 R46 2.04028 -0.00000 0.00000 0.00000 0.00000 2.04028 A1 1.55289 0.00000 0.00000 -0.00000 -0.00000 1.55289 A2 1.90638 -0.00000 0.00000 -0.00000 -0.00000 1.90638 A3 1.78881 -0.00000 0.00000 -0.00000 -0.00000 1.78881 A4 1.78500 -0.00000 0.00000 -0.00000 -0.00000 1.78500 A5 1.91581 0.00000 0.00000 0.00000 0.00000 1.91581 A6 2.10674 0.00000 0.00000 0.00000 0.00000 2.10674 A7 2.25377 -0.00000 0.00000 -0.00000 -0.00000 2.25377 A8 1.95737 0.00000 0.00000 -0.00000 -0.00000 1.95737 A9 2.01047 0.00000 0.00000 0.00000 0.00000 2.01047 A10 2.15084 -0.00000 0.00000 -0.00000 -0.00000 2.15084 A11 2.12184 -0.00000 0.00000 0.00000 0.00000 2.12184 A12 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A13 2.21950 -0.00000 0.00000 -0.00000 -0.00000 2.21950 A14 2.13912 0.00000 0.00000 0.00000 0.00000 2.13912 A15 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A16 1.87862 -0.00000 0.00000 0.00000 0.00000 1.87862 A17 1.91750 -0.00000 0.00000 -0.00000 -0.00000 1.91750 A18 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92786 A19 1.88791 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A20 1.92167 0.00000 0.00000 0.00000 0.00000 1.92167 A21 1.83161 -0.00000 0.00000 -0.00000 -0.00000 1.83161 A22 1.95152 0.00000 0.00000 0.00000 0.00000 1.95152 A23 1.95727 0.00000 0.00000 0.00000 0.00000 1.95727 A24 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A25 1.95182 -0.00000 0.00000 -0.00000 -0.00000 1.95182 A26 1.85435 -0.00000 0.00000 0.00000 0.00000 1.85435 A27 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A28 2.12395 -0.00000 0.00000 -0.00000 -0.00000 2.12395 A29 2.06348 0.00000 0.00000 0.00000 0.00000 2.06348 A30 2.06634 -0.00000 0.00000 -0.00000 -0.00000 2.06634 A31 2.13922 0.00000 0.00000 0.00000 0.00000 2.13922 A32 2.07600 0.00000 0.00000 -0.00000 -0.00000 2.07600 A33 2.06222 0.00000 0.00000 0.00000 0.00000 2.06222 A34 2.08894 -0.00000 0.00000 -0.00000 -0.00000 2.08894 A35 2.13100 -0.00000 0.00000 0.00000 0.00000 2.13100 A36 2.08330 -0.00000 0.00000 -0.00000 -0.00000 2.08330 A37 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 A38 2.14181 0.00000 0.00000 0.00000 0.00000 2.14181 A39 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A40 2.03703 -0.00000 0.00000 -0.00000 -0.00000 2.03703 A41 2.08878 0.00000 0.00000 0.00000 0.00000 2.08878 A42 2.15639 -0.00000 0.00000 -0.00000 -0.00000 2.15639 A43 2.22661 0.00000 0.00000 -0.00000 -0.00000 2.22661 A44 2.04280 -0.00000 0.00000 0.00000 0.00000 2.04280 A45 2.01372 -0.00000 0.00000 -0.00000 -0.00000 2.01372 A46 1.96808 0.00000 0.00000 0.00000 0.00000 1.96808 A47 2.19320 0.00000 0.00000 0.00000 0.00000 2.19320 A48 2.12058 -0.00000 0.00000 -0.00000 -0.00000 2.12058 A49 1.95247 -0.00000 0.00000 -0.00000 -0.00000 1.95247 A50 2.10040 0.00000 0.00000 0.00000 0.00000 2.10040 A51 2.23029 0.00000 0.00000 -0.00000 -0.00000 2.23029 A52 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A53 2.10036 -0.00000 0.00000 0.00000 0.00000 2.10036 A54 2.18885 0.00000 0.00000 -0.00000 -0.00000 2.18885 A55 2.12098 -0.00000 0.00000 -0.00000 -0.00000 2.12098 A56 2.07902 0.00000 0.00000 0.00000 0.00000 2.07902 A57 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A58 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A59 2.10778 -0.00000 0.00000 -0.00000 -0.00000 2.10778 A60 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A61 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A62 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A64 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A65 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A66 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A67 2.08789 0.00000 0.00000 -0.00000 -0.00000 2.08789 A68 2.09386 0.00000 0.00000 0.00000 0.00000 2.09386 A69 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A70 2.10447 -0.00000 0.00000 -0.00000 -0.00000 2.10447 A71 2.07917 0.00000 0.00000 0.00000 0.00000 2.07917 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09955 A73 3.14175 0.00000 0.00000 0.00000 0.00000 3.14175 A74 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D1 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D2 3.08120 -0.00000 0.00000 -0.00000 -0.00000 3.08120 D3 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.84924 0.00000 0.00000 -0.00000 -0.00000 -2.84924 D6 -0.76941 0.00000 0.00000 -0.00000 -0.00000 -0.76941 D7 1.31144 0.00000 0.00000 -0.00000 -0.00000 1.31144 D8 0.00329 0.00000 0.00000 0.00000 0.00000 0.00329 D9 3.13700 -0.00000 0.00000 -0.00000 -0.00000 3.13700 D10 -0.01148 0.00000 0.00000 0.00000 0.00000 -0.01148 D11 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D12 -0.01290 0.00000 0.00000 0.00000 0.00000 -0.01290 D13 -3.03988 0.00000 0.00000 0.00000 0.00000 -3.03988 D14 0.00595 -0.00000 0.00000 -0.00000 -0.00000 0.00594 D15 -3.12791 -0.00000 0.00000 -0.00000 -0.00000 -3.12791 D16 0.01615 -0.00000 0.00000 -0.00000 -0.00000 0.01615 D17 -3.12833 -0.00000 0.00000 -0.00000 -0.00000 -3.12833 D18 3.03064 -0.00000 0.00000 -0.00000 -0.00000 3.03064 D19 -0.11384 0.00000 0.00000 0.00000 0.00000 -0.11384 D20 1.75778 0.00000 0.00000 0.00000 0.00000 1.75778 D21 -0.34988 0.00000 0.00000 0.00000 0.00000 -0.34988 D22 -2.44237 0.00000 0.00000 0.00000 0.00000 -2.44237 D23 -1.24462 -0.00000 0.00000 0.00000 0.00000 -1.24462 D24 2.93091 -0.00000 0.00000 -0.00000 -0.00000 2.93091 D25 0.83841 -0.00000 0.00000 0.00000 0.00000 0.83841 D26 0.00795 -0.00000 0.00000 0.00000 0.00000 0.00795 D27 -3.08139 0.00000 0.00000 0.00000 0.00000 -3.08139 D28 -0.00671 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D29 -3.13883 -0.00000 0.00000 0.00000 0.00000 -3.13883 D30 1.21187 -0.00000 0.00000 0.00000 0.00000 1.21187 D31 -0.88957 -0.00000 0.00000 0.00000 0.00000 -0.88957 D32 -2.94524 0.00000 0.00000 0.00000 0.00000 -2.94524 D33 -2.99322 -0.00000 0.00000 0.00000 0.00000 -2.99322 D34 1.18853 -0.00000 0.00000 0.00000 0.00000 1.18853 D35 -0.86714 0.00000 0.00000 0.00000 0.00000 -0.86714 D36 -0.88893 -0.00000 0.00000 0.00000 0.00000 -0.88893 D37 -2.99037 -0.00000 0.00000 0.00000 0.00000 -2.99037 D38 1.23714 0.00000 0.00000 0.00000 0.00000 1.23714 D39 -0.06838 0.00000 0.00000 0.00000 0.00000 -0.06838 D40 -3.12271 0.00000 0.00000 0.00000 0.00000 -3.12271 D41 1.95896 0.00000 0.00000 0.00000 0.00000 1.95896 D42 -1.09537 0.00000 0.00000 0.00000 0.00000 -1.09537 D43 -2.20904 -0.00000 0.00000 -0.00000 -0.00000 -2.20904 D44 1.01981 -0.00000 0.00000 -0.00000 -0.00000 1.01981 D45 0.10232 0.00000 0.00000 0.00000 0.00000 0.10232 D46 -3.02775 0.00000 0.00000 0.00000 0.00000 -3.02775 D47 -1.94977 0.00000 0.00000 0.00000 0.00000 -1.94977 D48 1.20334 0.00000 0.00000 0.00000 0.00000 1.20334 D49 2.23935 0.00000 0.00000 0.00000 0.00000 2.23935 D50 -0.89072 0.00000 0.00000 0.00000 0.00000 -0.89072 D51 -3.08599 0.00000 0.00000 -0.00000 -0.00000 -3.08599 D52 -0.00646 0.00000 0.00000 0.00000 0.00000 -0.00646 D53 -0.02867 -0.00000 0.00000 -0.00000 -0.00000 -0.02867 D54 3.05087 -0.00000 0.00000 0.00000 0.00000 3.05087 D55 0.04207 0.00000 0.00000 0.00000 0.00000 0.04207 D56 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D57 -3.01366 0.00000 0.00000 0.00000 0.00000 -3.01366 D58 0.08010 0.00000 0.00000 0.00000 0.00000 0.08010 D59 3.13629 -0.00000 0.00000 -0.00000 -0.00000 3.13629 D60 -0.05414 0.00000 0.00000 -0.00000 -0.00000 -0.05414 D61 0.05446 -0.00000 0.00000 -0.00000 -0.00000 0.05446 D62 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D63 -3.10134 0.00000 0.00000 0.00000 0.00000 -3.10134 D64 0.08641 0.00000 0.00000 0.00000 0.00000 0.08642 D65 0.08982 0.00000 0.00000 0.00000 0.00000 0.08982 D66 -3.00561 0.00000 0.00000 0.00000 0.00000 -3.00561 D67 -0.03927 -0.00000 0.00000 -0.00000 -0.00000 -0.03928 D68 3.05381 -0.00000 0.00000 -0.00000 -0.00000 3.05381 D69 3.04715 -0.00000 0.00000 -0.00000 -0.00000 3.04715 D70 -0.04527 0.00000 0.00000 -0.00000 -0.00000 -0.04527 D71 0.08774 0.00000 0.00000 0.00000 0.00000 0.08774 D72 -3.11315 0.00000 0.00000 -0.00000 -0.00000 -3.11316 D73 -3.06521 0.00000 0.00000 0.00000 0.00000 -3.06521 D74 0.01708 0.00000 0.00000 -0.00000 -0.00000 0.01708 D75 0.00240 0.00000 0.00000 0.00000 0.00000 0.00240 D76 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D77 -3.13231 0.00000 0.00000 0.00000 0.00000 -3.13231 D78 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D79 -3.08653 0.00000 0.00000 0.00002 0.00002 -3.08651 D80 0.05611 0.00000 0.00000 0.00002 0.00002 0.05612 D81 0.06566 0.00000 0.00000 0.00002 0.00002 0.06568 D82 -3.07489 0.00000 0.00000 0.00002 0.00002 -3.07487 D83 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D84 0.00790 -0.00000 0.00000 0.00000 0.00000 0.00790 D85 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D86 -3.13474 -0.00000 0.00000 0.00000 0.00000 -3.13474 D87 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D88 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D89 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D90 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D91 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D92 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D93 3.13631 0.00000 0.00000 -0.00000 -0.00000 3.13631 D94 -0.00394 0.00000 0.00000 -0.00000 -0.00000 -0.00395 D95 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D96 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 D97 3.13929 -0.00000 0.00000 -0.00000 -0.00000 3.13929 D98 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D99 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D100 -3.14122 -0.00000 0.00000 -0.00000 -0.00000 -3.14122 D101 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D102 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D105 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 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 0.000013 0.000004 NO Predicted change in Energy=-1.203577D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7668 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6787 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3483 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3758 -DE/DX = 0.0 ! ! R5 R(4,5) 0.965 -DE/DX = 0.0 ! ! R6 R(4,14) 1.408 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3573 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3176 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3514 -DE/DX = 0.0 ! ! R10 R(7,11) 1.317 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3441 -DE/DX = 0.0 ! ! R12 R(8,13) 1.439 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3399 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3339 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1589 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0773 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5459 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0832 -DE/DX = 0.0 ! ! R20 R(13,43) 1.088 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5565 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4718 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3942 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3905 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3828 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0792 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3922 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3834 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0859 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3653 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3775 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0807 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4023 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0774 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4677 -DE/DX = 0.0 ! ! R36 R(25,26) 1.3971 -DE/DX = 0.0 ! ! R37 R(25,30) 1.3981 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3823 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0802 -DE/DX = 0.0 ! ! R40 R(27,28) 1.3974 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0798 -DE/DX = 0.0 ! ! R42 R(28,29) 1.3982 -DE/DX = 0.0 ! ! R43 R(28,31) 1.428 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3813 -DE/DX = 0.0 ! ! R45 R(29,40) 1.08 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0797 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.974 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.2275 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4913 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2732 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7681 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.7073 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1315 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.1488 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.1914 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2343 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5728 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.2687 -DE/DX = 0.0 ! ! A13 A(6,12,33) 127.1683 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.5628 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6137 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6368 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.8646 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.4584 -DE/DX = 0.0 ! ! A19 A(14,13,43) 108.169 -DE/DX = 0.0 ! ! A20 A(42,13,43) 110.1034 -DE/DX = 0.0 ! ! A21 A(4,14,13) 104.9437 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8139 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1436 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.9572 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.8309 -DE/DX = 0.0 ! ! A26 A(15,14,21) 106.2462 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8953 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.6935 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.2285 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.3923 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.568 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.9462 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.1565 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.6874 -DE/DX = 0.0 ! ! A35 A(16,17,18) 122.0973 -DE/DX = 0.0 ! ! A36 A(17,18,19) 119.364 -DE/DX = 0.0 ! ! A37 A(17,18,35) 117.8633 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.7168 -DE/DX = 0.0 ! ! A39 A(18,19,20) 118.1014 -DE/DX = 0.0 ! ! A40 A(3,20,15) 116.7132 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.6784 -DE/DX = 0.0 ! ! A42 A(15,20,19) 123.5522 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.5755 -DE/DX = 0.0 ! ! A44 A(14,21,36) 117.044 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.3775 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.7629 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.6611 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.5004 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.8684 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.344 -DE/DX = 0.0 ! ! A51 A(24,23,37) 127.7864 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.2442 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.3416 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4117 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.5234 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.1188 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.3578 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.5258 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.7667 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.707 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.6699 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.3231 -DE/DX = 0.0 ! ! A63 A(28,27,39) 120.0069 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.2419 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8383 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9197 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6273 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9696 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.4031 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.5771 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1276 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2952 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 180.0092 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9812 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3184 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5398 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.1 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.7387 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -163.2495 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.0838 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 75.1398 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1885 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7368 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.6578 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.5171 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.7393 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -174.1724 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3406 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.2159 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.9252 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.2401 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 173.6427 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -6.5226 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 100.7133 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -20.0466 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -139.9377 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -71.3115 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 167.9286 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 48.0375 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.4558 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5505 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.3844 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.8415 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 69.435 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -50.9687 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -168.75 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.4986 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 68.0977 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -49.6836 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.9322 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -171.3358 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 70.8829 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -3.9179 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -178.918 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 112.2399 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.7601 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -126.5689 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.431 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 5.8627 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.477 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.7137 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 68.9466 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.3053 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.0344 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -176.8143 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -0.3699 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.6425 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 174.802 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 2.4104 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) 179.67 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -172.6701 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.5895 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.6964 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.1019 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.1204 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.6779 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -177.6938 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 4.9512 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.1462 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -172.2088 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2503 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.9703 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 174.5888 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.5936 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 5.0274 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.3707 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.6235 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.9784 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.1374 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.5625 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.4681 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) -0.043 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.8442 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.2157 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.7632 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.177 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8161 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4526 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1239 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.6074 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8266 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0912 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1148 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9673 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0393 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9628 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6974 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2261 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0556 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9638 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8681 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1125 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0645 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9786 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9549 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.0019 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0213 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9382 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9353 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0184 -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 0.561170D+01 0.142635D+02 0.475780D+02 x 0.355839D+00 0.904452D+00 0.301693D+01 y -0.435834D+01 -0.110778D+02 -0.369515D+02 z 0.351703D+01 0.893940D+01 0.298186D+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 0.631839D+03 0.936289D+02 0.104176D+03 aniso 0.984789D+03 0.145931D+03 0.162370D+03 xx 0.219935D+03 0.325910D+02 0.362623D+02 yx -0.616839D+02 -0.914061D+01 -0.101703D+02 yy 0.519199D+03 0.769374D+02 0.856044D+02 zx 0.204913D+02 0.303649D+01 0.337856D+01 zy -0.300492D+03 -0.445283D+02 -0.495444D+02 zz 0.115638D+04 0.171358D+03 0.190662D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.58725614 17.87258411 1.62051519 9 -0.12342362 10.82940555 -9.14620212 9 5.64965205 19.29607421 -8.72349221 8 4.93284019 14.64101060 -2.29702176 1 3.15161000 14.25978898 -2.21186681 7 9.36022107 9.92542800 -6.74688667 7 9.24962057 13.82585441 -8.47367820 7 8.86837674 13.94521268 -5.95135270 7 2.97965898 22.14923095 -0.71233197 7 -1.64148471 34.26857418 5.37813783 6 9.54128885 11.38291171 -8.84965217 6 8.91877487 11.60581651 -4.96326125 6 8.22386255 16.30021742 -4.75430785 6 5.35489070 16.43096673 -4.21994668 6 3.84833510 15.78675002 -6.66266395 6 2.43981056 13.56388690 -6.78888544 6 1.22661088 12.98718767 -9.03036631 6 1.27385611 14.60749262 -11.10259759 6 2.73542463 16.77281886 -11.00374465 6 4.01405582 17.27735875 -8.82035774 6 4.55868037 18.98699508 -3.46603420 6 3.70627223 19.76008996 -1.13101271 6 2.57146310 20.40217015 3.24290935 6 2.35310578 22.54362015 1.69726949 6 1.49916290 25.04718055 2.53115102 6 0.94900744 25.54482699 5.06497967 6 0.14052493 27.91555742 5.80632627 6 -0.12623639 29.82809032 4.00517589 6 0.42313062 29.35015273 1.46534467 6 1.22936516 26.97455370 0.74440329 6 -0.96236744 32.27928041 4.76328919 1 9.91032741 10.62630897 -10.70325018 1 8.63404719 11.24830481 -2.98206327 1 2.34886537 12.23273515 -5.24641159 1 0.08199545 14.14621572 -12.70805622 1 4.62401926 20.44042209 -4.89915588 1 2.16179733 20.25203551 5.23161227 1 1.15391176 24.09094299 6.48302307 1 -0.28188993 28.29369406 7.76656384 1 0.21467916 30.83460073 0.08032895 1 1.65739513 26.58253605 -1.21157923 1 8.78636443 17.81133588 -6.01543960 1 9.21803323 16.46821834 -2.96251455 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.561170D+01 0.142635D+02 0.475780D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.561170D+01 0.142635D+02 0.475780D+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 0.631839D+03 0.936289D+02 0.104176D+03 aniso 0.984789D+03 0.145931D+03 0.162370D+03 xx 0.218810D+03 0.324243D+02 0.360769D+02 yx -0.584299D+02 -0.865842D+01 -0.963379D+01 yy 0.608196D+03 0.901253D+02 0.100278D+03 zx -0.435332D+01 -0.645096D+00 -0.717766D+00 zy 0.372719D+03 0.552312D+02 0.614530D+02 zz 0.106851D+04 0.158337D+03 0.176174D+03 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RPW6B95D3\6-31G(d,p)\C21H13F2N 5O1S1\JACOL\05-Apr-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Ge nChk RPW6B95D3/6-31G(d,p) Freq\\gaussian input\\0,1\S,2.2343023881,5.3 423147064,7.7624587288\F,-0.1985640825,7.3627427055,1.4215200044\F,2.9 986873149,10.1005627745,4.8476786383\O,2.7613704439,5.8979397355,5.089 9168738\H,1.8178639573,5.7074749184,5.0212514291\N,4.8735876243,6.2275 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